From 5442ddc1877a76fc943a3a82cbb3b0fef7e542ce Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 18 Dec 2025 21:44:01 +0100 Subject: [PATCH 001/112] Add AGENTS.md contributor guide --- AGENTS.md | 47 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 47 insertions(+) create mode 100644 AGENTS.md diff --git a/AGENTS.md b/AGENTS.md new file mode 100644 index 0000000..4496dd4 --- /dev/null +++ b/AGENTS.md @@ -0,0 +1,47 @@ +# Repository Guidelines + +## Project Structure & Module Organization + +- `main.py`: primary EP + equilibrium optimization driver (MPI-aware); produces + output folders like `out_s*_NFP*` and CSV logs `output_*.csv`. +- `initial_configs/`: VMEC input files used as starting points (e.g. + `initial_configs/input.nfp2_QA`). +- `Alan_objectives.py`: objective/penalty utilities (mirror ratio, elongation). +- `plot_opt.py`, `vmecPlot2.py`: post-processing and plotting helpers. +- `regression_test.py`, `test_search_global_minimum.py`: standalone scripts for + robustness checks / optimization experiments. + +## Build, Test, and Development Commands + +This repo is script-driven (no package build step). Use a Python environment +that has the scientific stack plus VMEC + NEAT installed. + +- Install dependencies (examples): + - `python3 -m pip install numpy scipy pandas matplotlib mpi4py simsopt booz_xform` + - VMEC extension (required by `simsopt.mhd.Vmec`): `python3 -m pip install git+ssh://git@github.com/hiddenSymmetries/VMEC2000.git` + - NEAT (required by `from neat...`): `python3 -m pip install -e ../NEAT` +- Run optimization: `mpirun -n 4 python3 main.py` (or `python3 main.py` for + serial experiments). +- Plot results (after an optimization run): `python3 plot_opt.py`. + +## Coding Style & Naming Conventions + +- Python, 4-space indentation, keep lines reasonably short. +- Prefer `pathlib.Path` over manual string path joins in new code. +- Keep scripts runnable from the repository root (assume `initial_configs/` is + available via relative paths). + +## Testing Guidelines + +There is no pytest suite. Use quick smoke checks before larger runs: + +- VMEC + SIMSOPT sanity run (writes to `/tmp`): `python3 -c "from simsopt.mhd import Vmec; import os; os.chdir('/tmp'); Vmec('path/to/initial_configs/input.nfp2_QA', verbose=False).run()"` +- Import sanity: `python3 -c "from neat.fields import Simple; from simsopt.mhd import Vmec"` + +## Commit & Pull Request Guidelines + +- Commit messages in this repo are short, imperative, and capitalized (e.g. + Added ..., Create ..., Initial commit); follow that style. +- PRs should describe the physics intent, list runtime/environment assumptions + (MPI size, key parameters), and include plots/CSV excerpts when they help + reviewers reproduce results. From a82b4da99f55a57308d23db528f0e7fbc430c1ea Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 18 Dec 2025 21:44:31 +0100 Subject: [PATCH 002/112] Clarify VMEC build config --- AGENTS.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/AGENTS.md b/AGENTS.md index 4496dd4..e02d7ec 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -20,6 +20,9 @@ that has the scientific stack plus VMEC + NEAT installed. - `python3 -m pip install numpy scipy pandas matplotlib mpi4py simsopt booz_xform` - VMEC extension (required by `simsopt.mhd.Vmec`): `python3 -m pip install git+ssh://git@github.com/hiddenSymmetries/VMEC2000.git` - NEAT (required by `from neat...`): `python3 -m pip install -e ../NEAT` +- If VMEC fails to build due to hardcoded compiler/library paths, edit the + VMEC2000 `cmake_config_file.json` to point at your `mpicc`/`mpifort` and + NetCDF include/lib directories (e.g. `/usr/include`, `/usr/lib`). - Run optimization: `mpirun -n 4 python3 main.py` (or `python3 main.py` for serial experiments). - Plot results (after an optimization run): `python3 plot_opt.py`. From 110f7a8b31105e63525366f933ec4afe0998734e Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 18 Dec 2025 21:50:44 +0100 Subject: [PATCH 003/112] Add fast smoke mode --- main.py | 26 ++++++++++++++++++++++---- vmecPlot2.py | 4 ++-- 2 files changed, 24 insertions(+), 6 deletions(-) diff --git a/main.py b/main.py index 04e4e20..ecdaf3f 100644 --- a/main.py +++ b/main.py @@ -73,13 +73,30 @@ def pprint(*args, **kwargs): output_path_parameters=f'output_{optimizer}_{QA_or_QH_or_QI}.csv' ###################################### ###################################### +fast_mode = os.environ.get('EP_OPT_FAST', '0') == '1' +if fast_mode: + MAXITER = int(os.environ.get('EP_OPT_FAST_MAXITER', '2')) + max_modes = [int(os.environ.get('EP_OPT_FAST_MAXMODE', '1'))] + plot_result = False + nparticles = int(os.environ.get('EP_OPT_FAST_NPARTICLES', '50')) + nsamples = int(os.environ.get('EP_OPT_FAST_NSAMPLES', '200')) + tfinal = float(os.environ.get('EP_OPT_FAST_TFINAL', '1e-6')) + nper = int(os.environ.get('EP_OPT_FAST_NPER', '40')) + npoiper = int(os.environ.get('EP_OPT_FAST_NPOIPER', '40')) + npoiper2 = int(os.environ.get('EP_OPT_FAST_NPOIPER2', '30')) + notrace_passing = 1 + if QA_or_QH_or_QI == 'QA': nfp=2 elif QA_or_QH_or_QI == 'QH': nfp=4 elif QA_or_QH_or_QI == 'QI': nfp=3 # Change it later to vmec.indata.nfp OUT_DIR_APPENDIX=f'out_s{s_initial}_NFP{nfp}' if opt_quasisymmetry: OUT_DIR_APPENDIX+=f'_{QA_or_QH_or_QI}' if opt_well: OUT_DIR_APPENDIX+=f'_well' -OUT_DIR = os.path.join(this_path, OUT_DIR_APPENDIX) +if fast_mode: + out_base = os.environ.get('EP_OPT_FAST_OUTDIR_BASE', '/tmp') + OUT_DIR = os.path.join(out_base, OUT_DIR_APPENDIX + '_smoke') +else: + OUT_DIR = os.path.join(this_path, OUT_DIR_APPENDIX) os.makedirs(OUT_DIR, exist_ok=True) ###################################### dest = os.path.join(OUT_DIR,OUT_DIR_APPENDIX+'_previous') @@ -203,7 +220,7 @@ def fun(dofss): elif optimizer == 'dual_annealing': initial_temp = 1000 visit = 2.0 - no_local_search = False + no_local_search = (os.environ.get('EP_OPT_NO_LOCAL_SEARCH', '0') == '1') or fast_mode # bounds = [(np.max([-10*np.abs(dof),-0.21]),np.min([0.21,10*np.abs(dof)])) for dof in dofs] bounds = [(-0.25,0.25) for _ in dofs] res = dual_annealing(fun, bounds=bounds, maxiter=MAXITER, initial_temp=initial_temp,visit=visit, no_local_search=no_local_search, x0=dofs) @@ -253,7 +270,8 @@ def fun(dofss): os.remove(threed_file) for threed_file in glob.glob("input.*"): os.remove(threed_file) - os.remove('fort.6601') + if os.path.isfile('fort.6601'): + os.remove('fort.6601') except Exception as e: pprint(e) ################################################## @@ -291,4 +309,4 @@ def fun(dofss): fig = plt.figure(); bx.modeplot(b1.bx, sqrts=True); plt.xlabel(r'$s=\psi/\psi_b$') plt.savefig(os.path.join(OUT_DIR, "Boozxform_modeplot_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() ############################################################################ -############################################################################ \ No newline at end of file +############################################################################ diff --git a/vmecPlot2.py b/vmecPlot2.py index dece248..e97c50c 100755 --- a/vmecPlot2.py +++ b/vmecPlot2.py @@ -152,7 +152,7 @@ def main(file,name='',figures_folder='.', coils_curves=None, s_plot_ignore=0.2,s # plt.plot(s_half, iotas[1:],'.-',label='iotas') # plt.legend(fontsize='x-small') plt.xlabel(xLabel) - plt.ylabel(f'$\iota$') + plt.ylabel(r'$\iota$') plt.subplot(numRows,numCols,plotNum) plotNum += 1 @@ -387,4 +387,4 @@ def main(file,name='',figures_folder='.', coils_curves=None, s_plot_ignore=0.2,s figures_results_path = str(Path(sys.argv[2]).resolve()) main(sys.argv[1], sys.argv[2]) except: - main(sys.argv[1]) \ No newline at end of file + main(sys.argv[1]) From 82c8ed2c9f350118f5d965b6f3dcf02f839fac1a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 18 Dec 2025 21:53:38 +0100 Subject: [PATCH 004/112] Allow tuning fast EP tracing --- main.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/main.py b/main.py index ecdaf3f..226a75b 100644 --- a/main.py +++ b/main.py @@ -78,13 +78,14 @@ def pprint(*args, **kwargs): MAXITER = int(os.environ.get('EP_OPT_FAST_MAXITER', '2')) max_modes = [int(os.environ.get('EP_OPT_FAST_MAXMODE', '1'))] plot_result = False + s_initial = float(os.environ.get('EP_OPT_FAST_S_INITIAL', str(s_initial))) nparticles = int(os.environ.get('EP_OPT_FAST_NPARTICLES', '50')) nsamples = int(os.environ.get('EP_OPT_FAST_NSAMPLES', '200')) - tfinal = float(os.environ.get('EP_OPT_FAST_TFINAL', '1e-6')) + tfinal = float(os.environ.get('EP_OPT_FAST_TFINAL', '1e-5')) nper = int(os.environ.get('EP_OPT_FAST_NPER', '40')) npoiper = int(os.environ.get('EP_OPT_FAST_NPOIPER', '40')) npoiper2 = int(os.environ.get('EP_OPT_FAST_NPOIPER2', '30')) - notrace_passing = 1 + notrace_passing = int(os.environ.get('EP_OPT_FAST_NOTRACE_PASSING', '0')) if QA_or_QH_or_QI == 'QA': nfp=2 elif QA_or_QH_or_QI == 'QH': nfp=4 From 7114e107042cd212f62bc7235d8bb7717bb283b4 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 18 Dec 2025 22:14:38 +0100 Subject: [PATCH 005/112] Make plot_opt usable for smoke runs --- plot_opt.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/plot_opt.py b/plot_opt.py index 170f67b..248dd01 100644 --- a/plot_opt.py +++ b/plot_opt.py @@ -33,11 +33,15 @@ elif QA_or_QH == 'QH': nfp=4 elif QA_or_QH == 'QI': nfp=3 out_dir = f'out_s{s_initial}_NFP{nfp}' +out_dir = os.environ.get('EP_OPT_OUT_DIR', out_dir) +if not os.path.isdir(out_dir) and os.path.isdir(out_dir + '_smoke'): + out_dir = out_dir + '_smoke' out_csv = out_dir+f'/output_{optimizer}_{QA_or_QH}_maxmode{max_mode}.csv' df = pd.read_csv(out_csv) ################################# if plt_opt_res: - df['aspect-6'] = df.apply(lambda row: np.abs(row.aspect - 7), axis=1) + aspect_target = 6 if QA_or_QH == 'QA' else 7 if QA_or_QH == 'QH' else 8 + df['aspect-target'] = df.apply(lambda row: np.abs(row.aspect - aspect_target), axis=1) df['-iota'] = df.apply(lambda row: -np.abs(row.mean_iota), axis=1) df['iota'] = df.apply(lambda row: np.min([np.abs(row.mean_iota),1.5]), axis=1) df['normalized_time'] = df.apply(lambda row: np.min([np.max([np.mean(row.eff_time),0]),10]), axis=1) @@ -56,7 +60,8 @@ # plt.savefig(out_dir+'/loss_vs_normtime.pdf') # df.plot.scatter(y='loss_fraction', x='iota') # plt.savefig(out_dir+'/loss_vs_iota.pdf') - plt.show() + if os.environ.get('EP_OPT_SHOW', '0') == '1': + plt.show() ################################# location_min = df['loss_fraction'].nsmallest(3).index[0] # chose the index to see smales, second smallest, etc df_min = df.iloc[location_min] @@ -195,4 +200,4 @@ plt.xlabel(r'$s=\psi/\psi_b$', fontsize=12) plt.ylabel(r'$\epsilon_{eff}$', fontsize=14) plt.tight_layout() - fig.savefig('neo_out.pdf', dpi=fig.dpi)#, bbox_inches = 'tight', pad_inches = 0) \ No newline at end of file + fig.savefig('neo_out.pdf', dpi=fig.dpi)#, bbox_inches = 'tight', pad_inches = 0) From 92f02c9e81e609084691c1b93bcc37299068f2d3 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 10:06:52 +0100 Subject: [PATCH 006/112] Ignore run outputs and drop pysimple finalize --- .gitignore | 4 ++++ main.py | 1 - 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index b6e4761..e509ff8 100644 --- a/.gitignore +++ b/.gitignore @@ -127,3 +127,7 @@ dmypy.json # Pyre type checker .pyre/ + +# Optimization outputs +out_*/ +threed1.* diff --git a/main.py b/main.py index 226a75b..e6d0290 100644 --- a/main.py +++ b/main.py @@ -159,7 +159,6 @@ def EPcostFunction(v: Vmec): break final_loss_fraction = np.mean(final_loss_fraction_array) final_effective_time = np.min([np.max([np.mean(effective_time_array),0]),10]) - g_field_temp.simple_main.finalize() mirror_ratio = MirrorRatioPen(v=v, output_mirror=True) max_elongation = MaxElongationPen(vmec=v, return_elongation=True) print(f'Loss = {(100*final_loss_fraction):1f}% with ' From afe803763f6e1f678dfbf81d804f80bfdfacee68 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 10:24:09 +0100 Subject: [PATCH 007/112] Use SIMPLE proxy metric (confined/ideal/jpar) with tfinal=1e-2 --- main.py | 188 +++++++++++++++++++++++++++++++++++++++++++++----------- 1 file changed, 152 insertions(+), 36 deletions(-) diff --git a/main.py b/main.py index e6d0290..26040b6 100644 --- a/main.py +++ b/main.py @@ -16,8 +16,11 @@ from simsopt.solve import least_squares_mpi_solve, least_squares_serial_solve from simsopt.mhd import QuasisymmetryRatioResidual from simsopt.objectives import LeastSquaresProblem -from neat.fields import Simple -from neat.tracing import ChargedParticleEnsemble, ParticleEnsembleOrbit_Simple +from neat.simple_classification import ( + default_fast_classification_config, + run_simple_fast_classification, + run_simple_loss, +) from scipy.optimize import minimize, basinhopping, differential_evolution, dual_annealing from Alan_objectives import MaxElongationPen, MirrorRatioPen mpi = MpiPartition() @@ -53,7 +56,7 @@ def pprint(*args, **kwargs): s_initial = 0.3 # initial normalized toroidal magnetic flux (radial VMEC coordinate) nparticles = 600 # number of particles -tfinal = 6e-5 # total time of tracing in seconds +tfinal = 1e-2 # total time of tracing in seconds nsamples = 1500 # number of time steps multharm = 3 # angular grid factor ns_s = 3 # spline order over s @@ -119,7 +122,6 @@ def pprint(*args, **kwargs): vmec = Vmec(filename, mpi=mpi, verbose=False) vmec.keep_all_files = True surf = vmec.boundary -g_particle = ChargedParticleEnsemble(r_initial=s_initial) ###################################### def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio,max_elongation): keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation']]) @@ -132,33 +134,136 @@ def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio optElongation = make_optimizable(MaxElongationPen, vmec) optMirror = make_optimizable(MirrorRatioPen, vmec) ###################################### +def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, nsamples_: int): + simple_executable = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") + if simple_executable is None: + candidates = [ + Path("/home/ert/code/SIMPLE/build/simple.x"), + (this_path / ".." / "NEAT" / "external" / "simple" / "build" / "simple.x").resolve(), + ] + for candidate in candidates: + if candidate.exists(): + simple_executable = str(candidate) + break + + B_scale = 5.7/v.wout.b0/redux_B # Scale the magnetic field by a factor + Aminor_scale = 1.7/v.wout.Aminor_p/redux_Aminor # Scale the machine size by a factor + + # Generate a trapped-focused starting distribution: + # SIMPLE's default pitch sampling can yield mostly passing particles for some equilibria. + # We run a very short sampling pass (writes start.dat), then overwrite pitch to be small. + pitch_max = float(os.environ.get("EP_OPT_PITCH_MAX", "0.05")) + sample_cfg = { + "ntestpart": int(nparticles_), + "trace_time": 1.0e-6, + "ntimstep": 2, + "multharm": int(multharm), + "ns_s": int(ns_s), + "ns_tp": int(ns_tp), + "npoiper": int(npoiper), + "npoiper2": int(npoiper2), + "nper": int(nper), + "vmec_B_scale": float(B_scale), + "vmec_RZ_scale": float(Aminor_scale), + "deterministic": True, + "startmode": 1, + } + sample_result = run_simple_loss( + wout_path=v.output_file, + config=sample_cfg, + simple_executable=simple_executable, + keep_workdir=True, + timeout_s=300.0, + ) + start_path = sample_result.workdir / "start.dat" + if not start_path.exists(): + raise FileNotFoundError(start_path) + start = np.loadtxt(start_path, ndmin=2) + if start.shape[0] != int(nparticles_) or start.shape[1] < 5: + raise ValueError(f"Unexpected start.dat shape: {start.shape}") + rng = np.random.default_rng(0) + if pitch_max <= 0.0: + start[:, 4] = 0.0 + else: + start[:, 4] = rng.uniform(-pitch_max, pitch_max, size=start.shape[0]) + trapped_start_path = sample_result.workdir / "start_trapped.dat" + np.savetxt(trapped_start_path, start) + + cfg = default_fast_classification_config( + ntestpart=nparticles_, + trace_time_s=tfinal_, + tcut_s=-1.0, + multharm=multharm, + ns_s=ns_s, + ns_tp=ns_tp, + class_plot=True, + fast_class=False, + deterministic=True, + notrace_passing=notrace_passing, + ) + cfg["ntimstep"] = int(nsamples_) + cfg["npoiper"] = int(npoiper) + cfg["npoiper2"] = int(npoiper2) + cfg["nper"] = int(nper) + cfg["vmec_B_scale"] = float(B_scale) + cfg["vmec_RZ_scale"] = float(Aminor_scale) + + weights = { + "confined_trapped": 1.0, + "ideal_trapped": 1.0, + "jpar_trapped": 1.0, + } + + result = run_simple_fast_classification( + wout_path=v.output_file, + config=cfg, + simple_executable=simple_executable, + start_dat_path=trapped_start_path, + weights=weights, + w_prompt=0.0, + ) + + shutil.rmtree(sample_result.workdir, ignore_errors=True) + + if result.confined_fraction is None or result.confined_fraction.size == 0: + loss_fraction = 0.0 + else: + loss_fraction = float(1.0 - (result.confined_fraction[-1, 1] + result.confined_fraction[-1, 2])) + + lost_times_array = tfinal_ - result.times_lost[:, 1] + lost_times_array = lost_times_array[lost_times_array != 0.0] + if np.asarray(lost_times_array).size == 0: + lost_times_array = np.array([tfinal_]) + effective_time = float(np.mean(lost_times_array) / (np.max(lost_times_array) + 1e-9)) + effective_time = float(np.min([np.max([effective_time, 0.0]), 10.0])) + + objective = 1.0 - float(result.score) + + return { + "loss_fraction": loss_fraction, + "effective_time": effective_time, + "trapped_confined_fraction": float(result.trapped_confined_fraction), + "ideal_fraction": float(result.ideal_fraction), + "jpar_good_fraction": float(result.jpar_good_fraction), + "score": float(result.score), + "objective": float(objective), + } + + def EPcostFunction(v: Vmec): start_time = time.time() try: v.run() except Exception as e: print(e) return 1e3 - B_scale = 5.7/v.wout.b0/redux_B # Scale the magnetic field by a factor - Aminor_scale = 1.7/v.wout.Aminor_p/redux_Aminor # Scale the machine size by a factor - g_field_temp = Simple(wout_filename=v.output_file, B_scale=B_scale, Aminor_scale=Aminor_scale, multharm=multharm,ns_s=ns_s,ns_tp=ns_tp) - final_loss_fraction_array = [] - effective_time_array = [] - for i in range(nruns_opt_average): # Average over a given number of runs - for j in range(0,3): # Try three times the same orbits, if not able continue - while True: - try: - g_orbits_temp = ParticleEnsembleOrbit_Simple(g_particle,g_field_temp,tfinal=tfinal,nparticles=nparticles,nsamples=nsamples,notrace_passing=notrace_passing,nper=nper,npoiper=npoiper,npoiper2=npoiper2) - final_loss_fraction_array.append(g_orbits_temp.total_particles_lost) - lost_times_array = tfinal-g_field_temp.params.times_lost - lost_times_array = lost_times_array[lost_times_array!=0.0] - if np.asarray(lost_times_array).size==0: lost_times_array=[tfinal] - effective_time_array.append(np.mean(lost_times_array)/(np.max(lost_times_array)+1e-9)) - except ValueError as error_print: - print(f'Try {j} of ParticleEnsembleOrbit_Simple gave error:',error_print) - continue - break - final_loss_fraction = np.mean(final_loss_fraction_array) - final_effective_time = np.min([np.max([np.mean(effective_time_array),0]),10]) + metrics = run_simple_metrics_for_vmec( + v, + nparticles_=nparticles, + tfinal_=tfinal, + nsamples_=nsamples, + ) + final_loss_fraction = metrics["loss_fraction"] + final_effective_time = metrics["effective_time"] mirror_ratio = MirrorRatioPen(v=v, output_mirror=True) max_elongation = MaxElongationPen(vmec=v, return_elongation=True) print(f'Loss = {(100*final_loss_fraction):1f}% with ' @@ -166,8 +271,15 @@ def EPcostFunction(v: Vmec): # + 'dofs = {v.x}, mean_iota={v.mean_iota()} and ' + f'mirror ratio={mirror_ratio:1f}, max elongation={max_elongation:1f} and ' + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') + print( + "SIMPLE proxy metrics: " + f"confined_trapped={metrics['trapped_confined_fraction']:.6f}, " + f"ideal={metrics['ideal_fraction']:.6f}, " + f"jpar={metrics['jpar_good_fraction']:.6f}, " + f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" + ) output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),final_loss_fraction,final_effective_time,mirror_ratio,max_elongation) - return final_loss_fraction + return metrics["objective"] # return final_effective_time*final_loss_fraction optEP = make_optimizable(EPcostFunction, vmec) ###################################### @@ -179,11 +291,13 @@ def EPcostFunction(v: Vmec): pprint("Initial max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) except Exception as e: pprint(e) if MPI.COMM_WORLD.rank == 0: - B_scale = 5.7/vmec.wout.b0/redux_B # Scale the magnetic field by a factor - Aminor_scale = 1.7/vmec.wout.Aminor_p/redux_Aminor # Scale the machine size by a factor - g_field = Simple(wout_filename=vmec.output_file, B_scale=B_scale, Aminor_scale=Aminor_scale, multharm=multharm,ns_s=ns_s,ns_tp=ns_tp) - g_orbits = ParticleEnsembleOrbit_Simple(g_particle,g_field,tfinal=tfinal,nparticles=nparticles,notrace_passing=notrace_passing,nper=nper,npoiper=npoiper,npoiper2=npoiper2) - pprint("Initial loss fraction:", g_orbits.total_particles_lost) + initial_metrics = run_simple_metrics_for_vmec( + vmec, + nparticles_=nparticles, + tfinal_=tfinal, + nsamples_=nsamples, + ) + pprint("Initial loss fraction:", initial_metrics["loss_fraction"]) ###################################### if QA_or_QH_or_QI == 'QA': qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=0) else: qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=-1) @@ -248,11 +362,13 @@ def fun(dofss): pprint("Final mirror ratio:", MirrorRatioPen(v=vmec, output_mirror=True)) pprint("Final max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) pprint("Quasisymmetry objective after optimization:", qs.total()) - B_scale = 5.7/vmec.wout.b0/redux_B # Scale the magnetic field by a factor - Aminor_scale = 1.7/vmec.wout.Aminor_p/redux_Aminor # Scale the machine size by a factor - g_field = Simple(wout_filename=vmec.output_file, B_scale=B_scale, Aminor_scale=Aminor_scale,multharm=multharm,ns_s=ns_s,ns_tp=ns_tp) - g_orbits = ParticleEnsembleOrbit_Simple(g_particle,g_field,tfinal=tfinal,nparticles=nparticles,notrace_passing=notrace_passing,nper=nper,npoiper=npoiper,npoiper2=npoiper2) - pprint("Final loss fraction:", g_orbits.total_particles_lost) + final_metrics = run_simple_metrics_for_vmec( + vmec, + nparticles_=nparticles, + tfinal_=tfinal, + nsamples_=nsamples, + ) + pprint("Final loss fraction:", final_metrics["loss_fraction"]) pprint("Total objective after optimization:", prob.objective()) except Exception as e: pprint(e) ###################################### From 67e6b54cb0b9db960e03ecb97fa949bc154e4595 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 10:43:18 +0100 Subject: [PATCH 008/112] Add Simsopt VMEC input and env override --- initial_configs/LICENSE.simsopt | 22 ++++ .../input.LandremanPaul2021_QA_lowres_simsopt | 106 ++++++++++++++++++ main.py | 14 ++- 3 files changed, 138 insertions(+), 4 deletions(-) create mode 100644 initial_configs/LICENSE.simsopt create mode 100644 initial_configs/input.LandremanPaul2021_QA_lowres_simsopt diff --git a/initial_configs/LICENSE.simsopt b/initial_configs/LICENSE.simsopt new file mode 100644 index 0000000..9c839b9 --- /dev/null +++ b/initial_configs/LICENSE.simsopt @@ -0,0 +1,22 @@ +MIT License + +Copyright (c) 2023 Simsopt contributors + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. + diff --git a/initial_configs/input.LandremanPaul2021_QA_lowres_simsopt b/initial_configs/input.LandremanPaul2021_QA_lowres_simsopt new file mode 100644 index 0000000..d7a441b --- /dev/null +++ b/initial_configs/input.LandremanPaul2021_QA_lowres_simsopt @@ -0,0 +1,106 @@ +&INDATA +!----- Runtime Parameters ----- + DELT = 9.00E-01 + NITER = 10000 + NSTEP = 200 + TCON0 = 2.00E+00 + NS_ARRAY = 16 50 75 + NITER_ARRAY = 600 3000 3000 + FTOL_ARRAY = 1.0E-16 1.0E-11 1.0E-13 + +! NS_ARRAY = 12 25 50 75 100 150 201 +! NITER_ARRAY = 1200 2000 3000 4000 5000 6000 20000 +! FTOL_ARRAY = 1.0E-17 1.0e-17 1.0e-17 1.0e-17 1.0e-17 1.0e-17 2.0e-17 + + PRECON_TYPE = 'none' + PREC2D_THRESHOLD = 1.000000E-19 +!----- Grid Parameters ----- + LASYM = F + NFP = 0002 + MPOL = 8 + NTOR = 8 +! MPOL = 00016 +! NTOR = 00012 + PHIEDGE = 0.08385727554 +!----- Free Boundary Parameters ----- + LFREEB = F + NVACSKIP = 6 +!----- Pressure Parameters ----- + GAMMA = 0.000000000000E+000 + BLOAT = 1.000000000000E+000 + SPRES_PED = 1.000000000000E+000 + PRES_SCALE = 1.000000000000E+000 + PMASS_TYPE = 'power_series' + AM = 000000000E+00 +!----- Current/Iota Parameters ----- + CURTOR = 0 + NCURR = 1 + PIOTA_TYPE = 'power_series' + PCURR_TYPE = 'power_series' +!----- Axis Parameters ----- + RAXIS_CC = 0 + ZAXIS_CS = 0 +!----- Boundary Parameters ----- +! n comes before m! +RBC( 0, 0) = 1.000000000000000e+00, ZBS( 0, 0) = -0.000000000000000e+00 +RBC( 1, 0) = 1.635736469509085e-01, ZBS( 1, 0) = -1.253658594586452e-01 +RBC( 2, 0) = 1.153464403265224e-02, ZBS( 2, 0) = -1.143100828466809e-02 +RBC( 3, 0) = 1.660825542716507e-04, ZBS( 3, 0) = -1.836705489992535e-04 +RBC( 4, 0) = -4.289839778893124e-05, ZBS( 4, 0) = 6.379980554947428e-05 +RBC( 5, 0) = -7.088365208037713e-06, ZBS( 5, 0) = 6.424749751809887e-06 +RBC( -5, 1) = -1.234892163278594e-06, ZBS( -5, 1) = 1.650698547431063e-06 +RBC( -4, 1) = 5.885906939720765e-05, ZBS( -4, 1) = 7.747703517376636e-05 +RBC( -3, 1) = 1.177705088726893e-03, ZBS( -3, 1) = 8.768242973159689e-04 +RBC( -2, 1) = 6.117449935928349e-03, ZBS( -2, 1) = 6.917463886154144e-03 +RBC( -1, 1) = 3.695998128952078e-02, ZBS( -1, 1) = 3.357703036173842e-02 +RBC( 0, 1) = 1.658776713857751e-01, ZBS( 0, 1) = 2.153938070783234e-01 +RBC( 1, 1) = -1.088789497913388e-01, ZBS( 1, 1) = 8.004202421496563e-02 +RBC( 2, 1) = -2.128857374166514e-02, ZBS( 2, 1) = 1.941805377930779e-02 +RBC( 3, 1) = -2.300157572693968e-03, ZBS( 3, 1) = 2.043310207615721e-03 +RBC( 4, 1) = -2.627971451624495e-05, ZBS( 4, 1) = 9.515817827817248e-05 +RBC( 5, 1) = -3.624748429446710e-06, ZBS( 5, 1) = 2.237608189340047e-06 +RBC( -5, 2) = 3.429971812740527e-07, ZBS( -5, 2) = 3.653065246955757e-06 +RBC( -4, 2) = 4.850684989433037e-05, ZBS( -4, 2) = 2.581277522578798e-05 +RBC( -3, 2) = -1.629464724791329e-05, ZBS( -3, 2) = 9.255771223110816e-05 +RBC( -2, 2) = 6.490349497379012e-04, ZBS( -2, 2) = 3.952687065376200e-04 +RBC( -1, 2) = 3.445618605450382e-05, ZBS( -1, 2) = -1.331440902105533e-03 +RBC( 0, 2) = 1.582563423506581e-02, ZBS( 0, 2) = 1.561378330710932e-02 +RBC( 1, 2) = 2.546788563643479e-02, ZBS( 1, 2) = 8.409380325679782e-05 +RBC( 2, 2) = 3.589988783905243e-03, ZBS( 2, 2) = -7.162905352448011e-03 +RBC( 3, 2) = 2.023292416997494e-03, ZBS( 3, 2) = -1.623525685575538e-03 +RBC( 4, 2) = 1.334125199187403e-04, ZBS( 4, 2) = -2.144823958959020e-04 +RBC( 5, 2) = 7.495835691917963e-06, ZBS( 5, 2) = -3.041995113869397e-06 +RBC( -5, 3) = 2.595971377554895e-06, ZBS( -5, 3) = 7.546398657171724e-07 +RBC( -4, 3) = -2.752586825793088e-05, ZBS( -4, 3) = -1.293908425979845e-05 +RBC( -3, 3) = -6.881215658169502e-05, ZBS( -3, 3) = -1.146639773380277e-04 +RBC( -2, 3) = 1.851061354443457e-04, ZBS( -2, 3) = 2.034757712275398e-04 +RBC( -1, 3) = -9.499158045035575e-04, ZBS( -1, 3) = -1.194121521590374e-03 +RBC( 0, 3) = 6.789213877319417e-04, ZBS( 0, 3) = 2.074912419441758e-03 +RBC( 1, 3) = 1.278256592588691e-04, ZBS( 1, 3) = 1.453779212226518e-03 +RBC( 2, 3) = 1.216640222421739e-04, ZBS( 2, 3) = 1.751939663468610e-03 +RBC( 3, 3) = -8.824623427313230e-04, ZBS( 3, 3) = 4.283901601890926e-04 +RBC( 4, 3) = -8.290455528140711e-05, ZBS( 4, 3) = 1.361192934036727e-04 +RBC( 5, 3) = -7.724473257867983e-06, ZBS( 5, 3) = 8.518581946796281e-06 +RBC( -5, 4) = -4.525265993447933e-07, ZBS( -5, 4) = -4.025242836970244e-07 +RBC( -4, 4) = -3.765525591663771e-06, ZBS( -4, 4) = -5.091039705513993e-06 +RBC( -3, 4) = 1.302918803102485e-05, ZBS( -3, 4) = 2.938909520741841e-06 +RBC( -2, 4) = -9.479666265169178e-05, ZBS( -2, 4) = -2.244078515714136e-05 +RBC( -1, 4) = 2.264194360369701e-04, ZBS( -1, 4) = -2.520850733246328e-05 +RBC( 0, 4) = -3.151153789937265e-04, ZBS( 0, 4) = 9.320140252262431e-05 +RBC( 1, 4) = 3.296873412220537e-04, ZBS( 1, 4) = -2.042044185495455e-05 +RBC( 2, 4) = 3.702513915656681e-04, ZBS( 2, 4) = 4.064784880640345e-05 +RBC( 3, 4) = 1.391783522713434e-04, ZBS( 3, 4) = -1.361278177512208e-05 +RBC( 4, 4) = 6.688738405012066e-06, ZBS( 4, 4) = -6.608364805280040e-05 +RBC( 5, 4) = 1.339256039281701e-05, ZBS( 5, 4) = -4.386750839649032e-06 +RBC( -5, 5) = -4.605122542160908e-07, ZBS( -5, 5) = -1.918844832075774e-07 +RBC( -4, 5) = 4.705334806798627e-06, ZBS( -4, 5) = 4.045952798129327e-06 +RBC( -3, 5) = -3.907227055013670e-06, ZBS( -3, 5) = 1.473135558324792e-06 +RBC( -2, 5) = 1.564971051544039e-06, ZBS( -2, 5) = -4.697232422054022e-06 +RBC( -1, 5) = 1.512725785055272e-05, ZBS( -1, 5) = 2.716682965888606e-05 +RBC( 0, 5) = 2.685611719517791e-05, ZBS( 0, 5) = 4.010578314605041e-05 +RBC( 1, 5) = -6.524317753178391e-05, ZBS( 1, 5) = 1.623461963012973e-05 +RBC( 2, 5) = -3.537817812851590e-05, ZBS( 2, 5) = -3.511150206275442e-05 +RBC( 3, 5) = 3.342938698620821e-05, ZBS( 3, 5) = 2.352419744940536e-05 +RBC( 4, 5) = -9.745754270559217e-06, ZBS( 4, 5) = 1.637637084327691e-06 +RBC( 5, 5) = -1.976517490730610e-06, ZBS( 5, 5) = 4.498757881413679e-08 +/ diff --git a/main.py b/main.py index 26040b6..4caf6ac 100644 --- a/main.py +++ b/main.py @@ -33,7 +33,7 @@ def pprint(*args, **kwargs): ############################################################################ MAXITER = 500 max_modes = [1, 2] -QA_or_QH_or_QI = 'QA' +QA_or_QH_or_QI = 'QI' opt_quasisymmetry = False opt_EP = True opt_well = False @@ -115,9 +115,13 @@ def pprint(*args, **kwargs): time.sleep(0.5) filename = os.path.join(dest, 'input.final') else: - if QA_or_QH_or_QI == 'QA': filename = os.path.join(this_path, 'initial_configs', 'input.nfp2_QA') - elif QA_or_QH_or_QI == 'QH': filename = os.path.join(this_path, 'initial_configs', 'input.nfp4_QH') - elif QA_or_QH_or_QI == 'QI': filename = os.path.join(this_path, 'initial_configs', 'input.QI') + input_override = os.environ.get("EP_OPT_VMEC_INPUT", "").strip() + if input_override: + filename = input_override if os.path.isabs(input_override) else os.path.join(this_path, input_override) + else: + if QA_or_QH_or_QI == 'QA': filename = os.path.join(this_path, 'initial_configs', 'input.nfp2_QA') + elif QA_or_QH_or_QI == 'QH': filename = os.path.join(this_path, 'initial_configs', 'input.nfp4_QH') + elif QA_or_QH_or_QI == 'QI': filename = os.path.join(this_path, 'initial_configs', 'input.QI') os.chdir(OUT_DIR) vmec = Vmec(filename, mpi=mpi, verbose=False) vmec.keep_all_files = True @@ -157,6 +161,7 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns "ntestpart": int(nparticles_), "trace_time": 1.0e-6, "ntimstep": 2, + "sbeg": float(s_initial), "multharm": int(multharm), "ns_s": int(ns_s), "ns_tp": int(ns_tp), @@ -201,6 +206,7 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns deterministic=True, notrace_passing=notrace_passing, ) + cfg["sbeg"] = float(s_initial) cfg["ntimstep"] = int(nsamples_) cfg["npoiper"] = int(npoiper) cfg["npoiper2"] = int(npoiper2) From e2ac48c63a8d22ee26ce748dcb187ae0a8eac94f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 10:53:19 +0100 Subject: [PATCH 009/112] Add ALPES/QUASR VMEC input with licenses and notice --- initial_configs/LICENSE.ALPES | 21 +++ initial_configs/LICENSE.QUASR | 28 ++++ initial_configs/NOTICE.ALPES_QUASR_0021326 | 7 + initial_configs/input.ALPES_QUASR_0021326_1 | 161 ++++++++++++++++++++ main.py | 2 +- 5 files changed, 218 insertions(+), 1 deletion(-) create mode 100644 initial_configs/LICENSE.ALPES create mode 100644 initial_configs/LICENSE.QUASR create mode 100644 initial_configs/NOTICE.ALPES_QUASR_0021326 create mode 100644 initial_configs/input.ALPES_QUASR_0021326_1 diff --git a/initial_configs/LICENSE.ALPES b/initial_configs/LICENSE.ALPES new file mode 100644 index 0000000..cdfdc6f --- /dev/null +++ b/initial_configs/LICENSE.ALPES @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2024 The ALPES Team + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/initial_configs/LICENSE.QUASR b/initial_configs/LICENSE.QUASR new file mode 100644 index 0000000..683f511 --- /dev/null +++ b/initial_configs/LICENSE.QUASR @@ -0,0 +1,28 @@ +MIT License + +Copyright (c) 2024 Andrew Giuliani + +This repository includes a VMEC input file derived from the QUASR dataset: + +- QUASR model: 0021326 +- Dataset: QUASR: the QUAsisymmetric Stellarator Repository +- DOI: 10.5281/zenodo.10944430 +- License (Zenodo metadata): MIT + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/initial_configs/NOTICE.ALPES_QUASR_0021326 b/initial_configs/NOTICE.ALPES_QUASR_0021326 new file mode 100644 index 0000000..1646208 --- /dev/null +++ b/initial_configs/NOTICE.ALPES_QUASR_0021326 @@ -0,0 +1,7 @@ +This directory includes `input.ALPES_QUASR_0021326_1`, a VMEC input file used +in the ALPES project and originating from the QUASR database model 0021326. + +Sources: +- ALPES repo: /home/ert/code/ALPES (MIT licensed, see LICENSE.ALPES) +- QUASR model page: https://quasr.flatironinstitute.org/model/0021326 +- QUASR dataset DOI: 10.5281/zenodo.10944430 (MIT licensed, see LICENSE.QUASR) diff --git a/initial_configs/input.ALPES_QUASR_0021326_1 b/initial_configs/input.ALPES_QUASR_0021326_1 new file mode 100644 index 0000000..646ec85 --- /dev/null +++ b/initial_configs/input.ALPES_QUASR_0021326_1 @@ -0,0 +1,161 @@ +&INDATA +! This file created by simsopt on July 05 2024, 12:36:45 + +! ---- Geometric parameters ---- +NFP = 2 +LASYM = F + +! ---- Resolution parameters ---- +MPOL = 9 +NTOR = 6 +NTHETA = 24 +NZETA = 18 +NS_ARRAY = 3 +NITER_ARRAY = 10000 10000 10000 +FTOL_ARRAY = 2e-10 + +! ---- Boundary toroidal flux ---- +PHIEDGE = 1.0 + +! ---- Pressure profile specification ---- +PMASS_TYPE = "power_series" +AM = 0.0 +PRES_SCALE = 1.0 + +! ---- Profile specification of iota or current ---- +NCURR = 1 +CURTOR = 0.0 +PCURR_TYPE = "power_series" +AC = 0.0 + +! ---- Other numerical parameters ---- +DELT = 0.9 +NSTEP = 200 + +! ---- Boundary shape. Array index order is (n, m) ---- +RBC( 0, 0) = 1.037482275701635e+00, ZBS( 0, 0) = 0.000000000000000e+00 +RBC( 1, 0) = 9.339693406918478e-02, ZBS( 1, 0) = 1.069486882814592e-01 +RBC( 2, 0) = 5.509584053807044e-03, ZBS( 2, 0) = 5.958378221101873e-03 +RBC( 3, 0) = 5.403840802194012e-04, ZBS( 3, 0) = 3.909731871350326e-04 +RBC( 4, 0) = 4.286336049475691e-04, ZBS( 4, 0) = 1.836273432603913e-04 +RBC( 5, 0) = 5.135928586887884e-04, ZBS( 5, 0) = -2.210132103377411e-04 +RBC( 6, 0) = 1.406773113755671e-03, ZBS( 6, 0) = -2.349746833339385e-04 +RBC( -6, 1) = -6.637042462103116e-04, ZBS( -6, 1) = 2.496545495837565e-04 +RBC( -5, 1) = 9.120740506180424e-04, ZBS( -5, 1) = 1.042873602963963e-03 +RBC( -4, 1) = 5.994487051061747e-04, ZBS( -4, 1) = 8.170446669257006e-04 +RBC( -3, 1) = 4.141747404217256e-04, ZBS( -3, 1) = 7.527716068322473e-04 +RBC( -2, 1) = -1.508370195330564e-03, ZBS( -2, 1) = 2.264661119326507e-03 +RBC( -1, 1) = -2.179730462757535e-02, ZBS( -1, 1) = 2.022522748373621e-02 +RBC( 0, 1) = -2.829820432639614e-01, ZBS( 0, 1) = 2.445230714555625e-01 +RBC( 1, 1) = 9.766553383675308e-02, ZBS( 1, 1) = 6.200772022022946e-02 +RBC( 2, 1) = 1.398834499950336e-02, ZBS( 2, 1) = 1.308029896994436e-02 +RBC( 3, 1) = 1.417983940738847e-03, ZBS( 3, 1) = 1.462448347128497e-03 +RBC( 4, 1) = -6.378023658286113e-05, ZBS( 4, 1) = 1.244101982355371e-04 +RBC( 5, 1) = 7.535874600360025e-06, ZBS( 5, 1) = -1.683114299846660e-05 +RBC( 6, 1) = -4.740071147219712e-04, ZBS( 6, 1) = 4.383907677715318e-04 +RBC( -6, 2) = 2.633328262211147e-04, ZBS( -6, 2) = -2.773557356441214e-04 +RBC( -5, 2) = 6.144575796877927e-05, ZBS( -5, 2) = 1.296634652237609e-04 +RBC( -4, 2) = 1.844038433158538e-04, ZBS( -4, 2) = 1.822812338316488e-04 +RBC( -3, 2) = 3.770907230560651e-04, ZBS( -3, 2) = 4.970336413033421e-04 +RBC( -2, 2) = -7.458647344724807e-05, ZBS( -2, 2) = 1.061389377796316e-03 +RBC( -1, 2) = -4.434998189227216e-03, ZBS( -1, 2) = 5.318547129057076e-03 +RBC( 0, 2) = -5.673500379888089e-02, ZBS( 0, 2) = 3.634067864772867e-02 +RBC( 1, 2) = 4.706523409326446e-02, ZBS( 1, 2) = 3.395638824280155e-02 +RBC( 2, 2) = 1.442606385375100e-02, ZBS( 2, 2) = 1.282655785310807e-02 +RBC( 3, 2) = 2.774669479569761e-03, ZBS( 3, 2) = 2.701238358797072e-03 +RBC( 4, 2) = 4.002554910364133e-04, ZBS( 4, 2) = 4.169697161773624e-04 +RBC( 5, 2) = 2.527020285792371e-05, ZBS( 5, 2) = 3.189412760277275e-05 +RBC( 6, 2) = -1.042253828412319e-04, ZBS( 6, 2) = -2.439235617789694e-05 +RBC( -6, 3) = 1.004716772161850e-04, ZBS( -6, 3) = 1.567325141978609e-05 +RBC( -5, 3) = 1.771152992406636e-04, ZBS( -5, 3) = -1.622321603232918e-04 +RBC( -4, 3) = -3.870324961766302e-04, ZBS( -4, 3) = -6.275067892263844e-04 +RBC( -3, 3) = -2.912333474326158e-04, ZBS( -3, 3) = -4.468472951307841e-04 +RBC( -2, 3) = -4.027490043353972e-04, ZBS( -2, 3) = -9.817379698945697e-05 +RBC( -1, 3) = -1.960415417197040e-03, ZBS( -1, 3) = 1.388945900887780e-03 +RBC( 0, 3) = -1.516325604648303e-02, ZBS( 0, 3) = 7.568834538602634e-03 +RBC( 1, 3) = 1.985438821855766e-02, ZBS( 1, 3) = 1.699205891974218e-02 +RBC( 2, 3) = 9.750456442663466e-03, ZBS( 2, 3) = 8.639922921450591e-03 +RBC( 3, 3) = 2.282439879103958e-03, ZBS( 3, 3) = 2.242182458273002e-03 +RBC( 4, 3) = 4.537267649331738e-04, ZBS( 4, 3) = 5.210534011552982e-04 +RBC( 5, 3) = 4.951832688858445e-05, ZBS( 5, 3) = 9.339883731926644e-05 +RBC( 6, 3) = -1.160518421007308e-04, ZBS( 6, 3) = 8.053611007900234e-05 +RBC( -6, 4) = 4.362913485189504e-05, ZBS( -6, 4) = 4.517237422141926e-05 +RBC( -5, 4) = 7.192336291306456e-05, ZBS( -5, 4) = -5.286102364207326e-05 +RBC( -4, 4) = -4.675178580161597e-04, ZBS( -4, 4) = -5.424911346438898e-04 +RBC( -3, 4) = -3.451755808527939e-04, ZBS( -3, 4) = -4.242815388371704e-04 +RBC( -2, 4) = -3.522868015368525e-04, ZBS( -2, 4) = -2.587699493069896e-04 +RBC( -1, 4) = -9.220559505361694e-04, ZBS( -1, 4) = 2.031556596781286e-04 +RBC( 0, 4) = -4.540157214266849e-03, ZBS( 0, 4) = 1.345686660848236e-03 +RBC( 1, 4) = 7.819065364125560e-03, ZBS( 1, 4) = 8.119374355771099e-03 +RBC( 2, 4) = 6.124012080131434e-03, ZBS( 2, 4) = 5.523763739133167e-03 +RBC( 3, 4) = 1.671343017348709e-03, ZBS( 3, 4) = 1.633828268354721e-03 +RBC( 4, 4) = 3.607141333552154e-04, ZBS( 4, 4) = 3.993158654058775e-04 +RBC( 5, 4) = 5.938618848565332e-05, ZBS( 5, 4) = 9.162550496808641e-05 +RBC( 6, 4) = -8.315736903611775e-05, ZBS( 6, 4) = 9.530648681118248e-05 +RBC( -6, 5) = 2.921915646010230e-05, ZBS( -6, 5) = 2.496658576584582e-05 +RBC( -5, 5) = 2.858984479452007e-07, ZBS( -5, 5) = -7.903589487148170e-06 +RBC( -4, 5) = -3.923707419189745e-04, ZBS( -4, 5) = -2.769905569336035e-04 +RBC( -3, 5) = -1.936883381052368e-04, ZBS( -3, 5) = -1.540988603033603e-04 +RBC( -2, 5) = -1.913229641014767e-04, ZBS( -2, 5) = -1.176043666508126e-04 +RBC( -1, 5) = -4.144481613721851e-04, ZBS( -1, 5) = -2.107711292097974e-05 +RBC( 0, 5) = -1.493873855139403e-03, ZBS( 0, 5) = 2.626336603599044e-05 +RBC( 1, 5) = 2.836874619832460e-03, ZBS( 1, 5) = 3.704359033776406e-03 +RBC( 2, 5) = 3.607975982202313e-03, ZBS( 2, 5) = 3.405003362402597e-03 +RBC( 3, 5) = 1.159891416140262e-03, ZBS( 3, 5) = 1.144398974286070e-03 +RBC( 4, 5) = 2.359218806741565e-04, ZBS( 4, 5) = 2.555133344923649e-04 +RBC( 5, 5) = 4.211570851279061e-05, ZBS( 5, 5) = 5.895410044913843e-05 +RBC( 6, 5) = -4.795443968158398e-05, ZBS( 6, 5) = 6.487299076315962e-05 +RBC( -6, 6) = 1.866483782197583e-05, ZBS( -6, 6) = 1.060825234019053e-05 +RBC( -5, 6) = -2.541689440665489e-05, ZBS( -5, 6) = -3.218430461088993e-06 +RBC( -4, 6) = -2.680533181562642e-04, ZBS( -4, 6) = -1.080373049714992e-04 +RBC( -3, 6) = -4.075735043307147e-05, ZBS( -3, 6) = 1.139939566806561e-05 +RBC( -2, 6) = -6.375189434905038e-05, ZBS( -2, 6) = -9.083298012568898e-06 +RBC( -1, 6) = -1.669288973125443e-04, ZBS( -1, 6) = -1.577355508505889e-05 +RBC( 0, 6) = -5.740947496624452e-04, ZBS( 0, 6) = -1.468401390178271e-04 +RBC( 1, 6) = 9.797399171320143e-04, ZBS( 1, 6) = 1.660974255542010e-03 +RBC( 2, 6) = 2.005552908326592e-03, ZBS( 2, 6) = 2.024014755917893e-03 +RBC( 3, 6) = 7.895751058684376e-04, ZBS( 3, 6) = 7.949978507802499e-04 +RBC( 4, 6) = 1.430026322574913e-04, ZBS( 4, 6) = 1.578777627406422e-04 +RBC( 5, 6) = 1.632711480728213e-05, ZBS( 5, 6) = 2.527001077500360e-05 +RBC( 6, 6) = -3.017528371174111e-05, ZBS( 6, 6) = 3.261562870194376e-05 +RBC( -6, 7) = 8.843555887433268e-06, ZBS( -6, 7) = 2.254450604786848e-06 +RBC( -5, 7) = -2.566387988171289e-05, ZBS( -5, 7) = -4.050153539059534e-06 +RBC( -4, 7) = -1.570232999808248e-04, ZBS( -4, 7) = -3.233318253199152e-05 +RBC( -3, 7) = 4.667452607786889e-05, ZBS( -3, 7) = 5.906176034675469e-05 +RBC( -2, 7) = 7.375112031781281e-07, ZBS( -2, 7) = 2.612554507553553e-05 +RBC( -1, 7) = -5.561588382186081e-05, ZBS( -1, 7) = 4.560354645558982e-06 +RBC( 0, 7) = -2.544396106653482e-04, ZBS( 0, 7) = -1.054799178639967e-04 +RBC( 1, 7) = 4.801560282529168e-04, ZBS( 1, 7) = 7.261087165171264e-04 +RBC( 2, 7) = 1.033228707871272e-03, ZBS( 2, 7) = 1.134840201352543e-03 +RBC( 3, 7) = 5.242568176479419e-04, ZBS( 3, 7) = 5.410073694766236e-04 +RBC( 4, 7) = 8.935945632050070e-05, ZBS( 4, 7) = 1.044107267490790e-04 +RBC( 5, 7) = -3.185864510932317e-06, ZBS( 5, 7) = 4.090528140114576e-06 +RBC( 6, 7) = -2.438960600864805e-05, ZBS( 6, 7) = 1.146662761512652e-05 +RBC( -6, 8) = 4.386907587164293e-06, ZBS( -6, 8) = -1.158797131476164e-06 +RBC( -5, 8) = -2.408938661765834e-05, ZBS( -5, 8) = -4.533100400365035e-06 +RBC( -4, 8) = -7.881905208795266e-05, ZBS( -4, 8) = -3.913106990398991e-06 +RBC( -3, 8) = 7.477768771097089e-05, ZBS( -3, 8) = 5.304242572923369e-05 +RBC( -2, 8) = 1.910732289810221e-05, ZBS( -2, 8) = 2.560109273519888e-05 +RBC( -1, 8) = -9.623565442064731e-06, ZBS( -1, 8) = 1.024550531123320e-05 +RBC( 0, 8) = -9.390121113938230e-05, ZBS( 0, 8) = -7.071965325837792e-05 +RBC( 1, 8) = -1.738692985508703e-04, ZBS( 1, 8) = 5.094610801626467e-04 +RBC( 2, 8) = 5.981878383042165e-04, ZBS( 2, 8) = 7.022582314932573e-04 +RBC( 3, 8) = 3.588450116417199e-04, ZBS( 3, 8) = 3.799398311072145e-04 +RBC( 4, 8) = 6.211128567024899e-05, ZBS( 4, 8) = 7.845148386562932e-05 +RBC( 5, 8) = -1.233123228084070e-05, ZBS( 5, 8) = -4.495754207362030e-06 +RBC( 6, 8) = -2.134989466723940e-05, ZBS( 6, 8) = -6.472484674411366e-07 +RBC( -6, 9) = 2.126021144344328e-07, ZBS( -6, 9) = -9.408113700709743e-07 +RBC( -5, 9) = -1.308385171918917e-05, ZBS( -5, 9) = -5.527185463969529e-06 +RBC( -4, 9) = -3.493230755826244e-05, ZBS( -4, 9) = 1.251757432670082e-06 +RBC( -3, 9) = 6.925828459579091e-05, ZBS( -3, 9) = 3.181573038529729e-05 +RBC( -2, 9) = 1.683550196473891e-05, ZBS( -2, 9) = 1.466874053254625e-05 +RBC( -1, 9) = 1.304354634187420e-06, ZBS( -1, 9) = 1.295469035472810e-05 +RBC( 0, 9) = -4.400578573357121e-05, ZBS( 0, 9) = -3.387123599162059e-05 +RBC( 1, 9) = -8.251368218891716e-05, ZBS( 1, 9) = 1.978709893774306e-04 +RBC( 2, 9) = 3.269835024957091e-04, ZBS( 2, 9) = 4.350067117603741e-04 +RBC( 3, 9) = 2.518538471987470e-04, ZBS( 3, 9) = 2.771534104490756e-04 +RBC( 4, 9) = 4.926947018807496e-05, ZBS( 4, 9) = 6.839271007676722e-05 +RBC( 5, 9) = -1.111458317545673e-05, ZBS( 5, 9) = -3.125604302938337e-06 +RBC( 6, 9) = -1.733098465656395e-05, ZBS( 6, 9) = -5.306421732939473e-06 +/ + diff --git a/main.py b/main.py index 4caf6ac..12007ec 100644 --- a/main.py +++ b/main.py @@ -33,7 +33,7 @@ def pprint(*args, **kwargs): ############################################################################ MAXITER = 500 max_modes = [1, 2] -QA_or_QH_or_QI = 'QI' +QA_or_QH_or_QI = 'QA' opt_quasisymmetry = False opt_EP = True opt_well = False From f69a56cf4efdaaa65304c6856a2dc9e7bf64f8f8 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 11:07:47 +0100 Subject: [PATCH 010/112] Add VMEC scaling script and reactor-scale ALPES input --- .../input.ALPES_QUASR_0021326_1_geo6_ns16 | 155 +++++++++++++++++ scripts/scale_vmec_input.py | 156 ++++++++++++++++++ 2 files changed, 311 insertions(+) create mode 100644 initial_configs/input.ALPES_QUASR_0021326_1_geo6_ns16 create mode 100644 scripts/scale_vmec_input.py diff --git a/initial_configs/input.ALPES_QUASR_0021326_1_geo6_ns16 b/initial_configs/input.ALPES_QUASR_0021326_1_geo6_ns16 new file mode 100644 index 0000000..45eb2da --- /dev/null +++ b/initial_configs/input.ALPES_QUASR_0021326_1_geo6_ns16 @@ -0,0 +1,155 @@ +&INDATA +! Scaled from input.ALPES_QUASR_0021326_1 with geo_scale=6. +! Boundary Fourier coefficients (RBC/RBS/ZBC/ZBS) were scaled. +! License and provenance: see initial_configs/NOTICE.ALPES_QUASR_0021326. + +NFP = 2 +LASYM = F + +MPOL = 9 +NTOR = 6 +NTHETA = 24 +NZETA = 18 + NS_ARRAY = 16 +NITER_ARRAY = 10000 10000 10000 +FTOL_ARRAY = 2e-10 + +PHIEDGE = 1.0 + +PMASS_TYPE = "power_series" +AM = 0.0 +PRES_SCALE = 1.0 + +NCURR = 1 +CURTOR = 0.0 +PCURR_TYPE = "power_series" +AC = 0.0 + +DELT = 0.9 +NSTEP = 200 + +RBC(0,0) = 6.224893654209811E+00, ZBS(0,0) = 0.000000000000000E+00 +RBC(1,0) = 5.603816044151086E-01, ZBS(1,0) = 6.416921296887552E-01 +RBC(2,0) = 3.305750432284227E-02, ZBS(2,0) = 3.575026932661124E-02 +RBC(3,0) = 3.242304481316407E-03, ZBS(3,0) = 2.345839122810196E-03 +RBC(4,0) = 2.571801629685414E-03, ZBS(4,0) = 1.101764059562348E-03 +RBC(5,0) = 3.081557152132730E-03, ZBS(5,0) = -1.326079262026447E-03 +RBC(6,0) = 8.440638682534026E-03, ZBS(6,0) = -1.409848100003631E-03 +RBC(-6,1) = -3.982225477261870E-03, ZBS(-6,1) = 1.497927297502539E-03 +RBC(-5,1) = 5.472444303708255E-03, ZBS(-5,1) = 6.257241617783777E-03 +RBC(-4,1) = 3.596692230637048E-03, ZBS(-4,1) = 4.902268001554203E-03 +RBC(-3,1) = 2.485048442530354E-03, ZBS(-3,1) = 4.516629640993483E-03 +RBC(-2,1) = -9.050221171983383E-03, ZBS(-2,1) = 1.358796671595904E-02 +RBC(-1,1) = -1.307838277654521E-01, ZBS(-1,1) = 1.213513649024173E-01 +RBC(0,1) = -1.697892259583769E+00, ZBS(0,1) = 1.467138428733375E+00 +RBC(1,1) = 5.859932030205185E-01, ZBS(1,1) = 3.720463213213768E-01 +RBC(2,1) = 8.393006999702016E-02, ZBS(2,1) = 7.848179381966616E-02 +RBC(3,1) = 8.507903644433081E-03, ZBS(3,1) = 8.774690082770983E-03 +RBC(4,1) = -3.826814194971668E-04, ZBS(4,1) = 7.464611894132226E-04 +RBC(5,1) = 4.521524760216015E-05, ZBS(5,1) = -1.009868579907996E-04 +RBC(6,1) = -2.844042688331827E-03, ZBS(6,1) = 2.630344606629191E-03 +RBC(-6,2) = 1.579996957326688E-03, ZBS(-6,2) = -1.664134413864728E-03 +RBC(-5,2) = 3.686745478126756E-04, ZBS(-5,2) = 7.779807913425654E-04 +RBC(-4,2) = 1.106423059895123E-03, ZBS(-4,2) = 1.093687402989893E-03 +RBC(-3,2) = 2.262544338336391E-03, ZBS(-3,2) = 2.982201847820052E-03 +RBC(-2,2) = -4.475188406834885E-04, ZBS(-2,2) = 6.368336266777895E-03 +RBC(-1,2) = -2.660998913536330E-02, ZBS(-1,2) = 3.191128277434245E-02 +RBC(0,2) = -3.404100227932854E-01, ZBS(0,2) = 2.180440718863720E-01 +RBC(1,2) = 2.823914045595868E-01, ZBS(1,2) = 2.037383294568093E-01 +RBC(2,2) = 8.655638312250599E-02, ZBS(2,2) = 7.695934711864841E-02 +RBC(3,2) = 1.664801687741857E-02, ZBS(3,2) = 1.620743015278243E-02 +RBC(4,2) = 2.401532946218480E-03, ZBS(4,2) = 2.501818297064175E-03 +RBC(5,2) = 1.516212171475422E-04, ZBS(5,2) = 1.913647656166365E-04 +RBC(6,2) = -6.253522970473914E-04, ZBS(6,2) = -1.463541370673816E-04 +RBC(-6,3) = 6.028300632971100E-04, ZBS(-6,3) = 9.403950851871654E-05 +RBC(-5,3) = 1.062691795443982E-03, ZBS(-5,3) = -9.733929619397508E-04 +RBC(-4,3) = -2.322194977059781E-03, ZBS(-4,3) = -3.765040735358307E-03 +RBC(-3,3) = -1.747400084595695E-03, ZBS(-3,3) = -2.681083770784705E-03 +RBC(-2,3) = -2.416494026012383E-03, ZBS(-2,3) = -5.890427819367418E-04 +RBC(-1,3) = -1.176249250318224E-02, ZBS(-1,3) = 8.333675405326679E-03 +RBC(0,3) = -9.097953627889818E-02, ZBS(0,3) = 4.541300723161580E-02 +RBC(1,3) = 1.191263293113460E-01, ZBS(1,3) = 1.019523535184531E-01 +RBC(2,3) = 5.850273865598080E-02, ZBS(2,3) = 5.183953752870354E-02 +RBC(3,3) = 1.369463927462375E-02, ZBS(3,3) = 1.345309474963801E-02 +RBC(4,3) = 2.722360589599043E-03, ZBS(4,3) = 3.126320406931789E-03 +RBC(5,3) = 2.971099613315067E-04, ZBS(5,3) = 5.603930239155986E-04 +RBC(6,3) = -6.963110526043848E-04, ZBS(6,3) = 4.832166604740140E-04 +RBC(-6,4) = 2.617748091113702E-04, ZBS(-6,4) = 2.710342453285156E-04 +RBC(-5,4) = 4.315401774783874E-04, ZBS(-5,4) = -3.171661418524395E-04 +RBC(-4,4) = -2.805107148096959E-03, ZBS(-4,4) = -3.254946807863339E-03 +RBC(-3,4) = -2.071053485116763E-03, ZBS(-3,4) = -2.545689233023022E-03 +RBC(-2,4) = -2.113720809221115E-03, ZBS(-2,4) = -1.552619695841937E-03 +RBC(-1,4) = -5.532335703217016E-03, ZBS(-1,4) = 1.218933958068772E-03 +RBC(0,4) = -2.724094328560109E-02, ZBS(0,4) = 8.074119965089416E-03 +RBC(1,4) = 4.691439218475336E-02, ZBS(1,4) = 4.871624613462659E-02 +RBC(2,4) = 3.674407248078861E-02, ZBS(2,4) = 3.314258243479901E-02 +RBC(3,4) = 1.002805810409226E-02, ZBS(3,4) = 9.802969610128326E-03 +RBC(4,4) = 2.164284800131293E-03, ZBS(4,4) = 2.395895192435265E-03 +RBC(5,4) = 3.563171309139199E-04, ZBS(5,4) = 5.497530298085184E-04 +RBC(6,4) = -4.989442142167065E-04, ZBS(6,4) = 5.718389208670949E-04 +RBC(-6,5) = 1.753149387606138E-04, ZBS(-6,5) = 1.497995145950749E-04 +RBC(-5,5) = 1.715390687671204E-06, ZBS(-5,5) = -4.742153692288902E-05 +RBC(-4,5) = -2.354224451513847E-03, ZBS(-4,5) = -1.661943341601621E-03 +RBC(-3,5) = -1.162130028631421E-03, ZBS(-3,5) = -9.245931618201617E-04 +RBC(-2,5) = -1.147937784608860E-03, ZBS(-2,5) = -7.056261999048756E-04 +RBC(-1,5) = -2.486688968233110E-03, ZBS(-1,5) = -1.264626775258785E-04 +RBC(0,5) = -8.963243130836417E-03, ZBS(0,5) = 1.575801962159426E-04 +RBC(1,5) = 1.702124771899476E-02, ZBS(1,5) = 2.222615420265844E-02 +RBC(2,5) = 2.164785589321388E-02, ZBS(2,5) = 2.043002017441558E-02 +RBC(3,5) = 6.959348496841572E-03, ZBS(3,5) = 6.866393845716421E-03 +RBC(4,5) = 1.415531284044939E-03, ZBS(4,5) = 1.533080006954189E-03 +RBC(5,5) = 2.526942510767437E-04, ZBS(5,5) = 3.537246026948306E-04 +RBC(6,5) = -2.877266380895039E-04, ZBS(6,5) = 3.892379445789578E-04 +RBC(-6,6) = 1.119890269318550E-04, ZBS(-6,6) = 6.364951404114319E-05 +RBC(-5,6) = -1.525013664399294E-04, ZBS(-5,6) = -1.931058276653396E-05 +RBC(-4,6) = -1.608319908937585E-03, ZBS(-4,6) = -6.482238298289952E-04 +RBC(-3,6) = -2.445441025984289E-04, ZBS(-3,6) = 6.839637400839366E-05 +RBC(-2,6) = -3.825113660943023E-04, ZBS(-2,6) = -5.449978807541339E-05 +RBC(-1,6) = -1.001573383875266E-03, ZBS(-1,6) = -9.464133051035334E-05 +RBC(0,6) = -3.444568497974671E-03, ZBS(0,6) = -8.810408341069627E-04 +RBC(1,6) = 5.878439502792086E-03, ZBS(1,6) = 9.965845533252060E-03 +RBC(2,6) = 1.203331744995955E-02, ZBS(2,6) = 1.214408853550736E-02 +RBC(3,6) = 4.737450635210626E-03, ZBS(3,6) = 4.769987104681499E-03 +RBC(4,6) = 8.580157935449478E-04, ZBS(4,6) = 9.472665764438531E-04 +RBC(5,6) = 9.796268884369279E-05, ZBS(5,6) = 1.516200646500216E-04 +RBC(6,6) = -1.810517022704467E-04, ZBS(6,6) = 1.956937722116626E-04 +RBC(-6,7) = 5.306133532459960E-05, ZBS(-6,7) = 1.352670362872109E-05 +RBC(-5,7) = -1.539832792902774E-04, ZBS(-5,7) = -2.430092123435720E-05 +RBC(-4,7) = -9.421397998849488E-04, ZBS(-4,7) = -1.939990951919491E-04 +RBC(-3,7) = 2.800471564672133E-04, ZBS(-3,7) = 3.543705620805281E-04 +RBC(-2,7) = 4.425067219068769E-06, ZBS(-2,7) = 1.567532704532132E-04 +RBC(-1,7) = -3.336953029311649E-04, ZBS(-1,7) = 2.736212787335389E-05 +RBC(0,7) = -1.526637663992089E-03, ZBS(0,7) = -6.328795071839802E-04 +RBC(1,7) = 2.880936169517501E-03, ZBS(1,7) = 4.356652299102758E-03 +RBC(2,7) = 6.199372247227632E-03, ZBS(2,7) = 6.809041208115258E-03 +RBC(3,7) = 3.145540905887652E-03, ZBS(3,7) = 3.246044216859742E-03 +RBC(4,7) = 5.361567379230041E-04, ZBS(4,7) = 6.264643604944741E-04 +RBC(5,7) = -1.911518706559390E-05, ZBS(5,7) = 2.454316884068746E-05 +RBC(6,7) = -1.463376360518883E-04, ZBS(6,7) = 6.879976569075912E-05 +RBC(-6,8) = 2.632144552298576E-05, ZBS(-6,8) = -6.952782788856983E-06 +RBC(-5,8) = -1.445363197059500E-04, ZBS(-5,8) = -2.719860240219021E-05 +RBC(-4,8) = -4.729143125277160E-04, ZBS(-4,8) = -2.347864194239394E-05 +RBC(-3,8) = 4.486661262658253E-04, ZBS(-3,8) = 3.182545543754022E-04 +RBC(-2,8) = 1.146439373886133E-04, ZBS(-2,8) = 1.536065564111933E-04 +RBC(-1,8) = -5.774139265238839E-05, ZBS(-1,8) = 6.147303186739921E-05 +RBC(0,8) = -5.634072668362938E-04, ZBS(0,8) = -4.243179195502675E-04 +RBC(1,8) = -1.043215791305222E-03, ZBS(1,8) = 3.056766480975880E-03 +RBC(2,8) = 3.589127029825299E-03, ZBS(2,8) = 4.213549388959544E-03 +RBC(3,8) = 2.153070069850320E-03, ZBS(3,8) = 2.279638986643287E-03 +RBC(4,8) = 3.726677140214939E-04, ZBS(4,8) = 4.707089031937760E-04 +RBC(5,8) = -7.398739368504419E-05, ZBS(5,8) = -2.697452524417218E-05 +RBC(6,8) = -1.280993680034364E-04, ZBS(6,8) = -3.883490804646820E-06 +RBC(-6,9) = 1.275612686606597E-06, ZBS(-6,9) = -5.644868220425845E-06 +RBC(-5,9) = -7.850311031513501E-05, ZBS(-5,9) = -3.316311278381717E-05 +RBC(-4,9) = -2.095938453495746E-04, ZBS(-4,9) = 7.510544596020492E-06 +RBC(-3,9) = 4.155497075747455E-04, ZBS(-3,9) = 1.908943823117838E-04 +RBC(-2,9) = 1.010130117884335E-04, ZBS(-2,9) = 8.801244319527750E-05 +RBC(-1,9) = 7.826127805124520E-06, ZBS(-1,9) = 7.772814212836860E-05 +RBC(0,9) = -2.640347144014272E-04, ZBS(0,9) = -2.032274159497235E-04 +RBC(1,9) = -4.950820931335030E-04, ZBS(1,9) = 1.187225936264584E-03 +RBC(2,9) = 1.961901014974255E-03, ZBS(2,9) = 2.610040270562245E-03 +RBC(3,9) = 1.511123083192482E-03, ZBS(3,9) = 1.662920462694454E-03 +RBC(4,9) = 2.956168211284498E-04, ZBS(4,9) = 4.103562604606033E-04 +RBC(5,9) = -6.668749905274038E-05, ZBS(5,9) = -1.875362581763002E-05 +RBC(6,9) = -1.039859079393837E-04, ZBS(6,9) = -3.183853039763684E-05 +/ diff --git a/scripts/scale_vmec_input.py b/scripts/scale_vmec_input.py new file mode 100644 index 0000000..96e7d0c --- /dev/null +++ b/scripts/scale_vmec_input.py @@ -0,0 +1,156 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import re +from pathlib import Path + + +_ASSIGN_RE = re.compile( + r"(?PRBC|RBS|ZBC|ZBS)\(\s*(?P-?\d+)\s*,\s*(?P-?\d+)\s*\)\s*=\s*(?P[^,!\n]+)" +) + + +def _format_like(original: str, value: float) -> str: + text = original.strip() + if "E" in text or "e" in text or "D" in text or "d" in text: + exp_char = "E" + if "d" in original or "D" in original: + exp_char = "D" + mantissa = re.split(r"[eEdD]", text, maxsplit=1)[0] + digits = 16 + if "." in mantissa: + digits = len(mantissa.split(".", maxsplit=1)[1]) + digits = max(6, digits) + formatted = f"{value:.{digits}E}" + if exp_char == "D": + formatted = formatted.replace("E", "D", 1) + return formatted + return f"{value:.16g}" + + +def _parse_float_fortran(text: str) -> float: + return float(text.strip().replace("d", "e").replace("D", "E")) + + +def scale_vmec_input( + *, + input_path: Path, + output_path: Path, + geo_scale: float, + phiedge_scale: float | None = None, + set_ns: int | None = None, + set_niter: int | None = None, + set_ns_array: list[int] | None = None, +) -> None: + if geo_scale <= 0.0: + raise ValueError("geo_scale must be positive") + if phiedge_scale is not None and phiedge_scale <= 0.0: + raise ValueError("phiedge_scale must be positive") + if not input_path.exists(): + raise FileNotFoundError(input_path) + + lines = input_path.read_text(encoding="utf-8").splitlines() + out_lines: list[str] = [] + + out_lines.append("&INDATA") + out_lines.append(f"! Scaled from {input_path.name} with geo_scale={geo_scale:g}.") + out_lines.append("! Boundary Fourier coefficients (RBC/RBS/ZBC/ZBS) were scaled.") + if phiedge_scale is not None: + out_lines.append(f"! PHIEDGE was scaled by phiedge_scale={phiedge_scale:g}.") + out_lines.append("! License and provenance: see initial_configs/NOTICE.ALPES_QUASR_0021326.") + + in_indata = False + for raw in lines: + line = raw.rstrip("\n") + if line.strip().upper().startswith("&INDATA"): + in_indata = True + continue + if not in_indata: + continue + + if line.strip().startswith("!"): + continue + + if phiedge_scale is not None and re.match(r"^\s*PHIEDGE\b", line, flags=re.IGNORECASE): + key, val_text = line.split("=", maxsplit=1) + val = _parse_float_fortran(val_text) + scaled = phiedge_scale * val + out_lines.append(f"{key.strip()} = {_format_like(val_text, scaled)}") + continue + + if set_ns_array is not None and re.match(r"^\s*NS_ARRAY\b", line, flags=re.IGNORECASE): + ns_text = ", ".join(str(v) for v in set_ns_array) + out_lines.append(f" NS_ARRAY = {ns_text}") + continue + if set_ns is not None and re.match(r"^\s*NS_ARRAY\b", line, flags=re.IGNORECASE): + out_lines.append(f" NS_ARRAY = {set_ns:d}") + continue + if set_niter is not None and re.match(r"^\s*NITER\b", line, flags=re.IGNORECASE): + out_lines.append(f" NITER = {set_niter:d}") + continue + + def repl(match: re.Match[str]) -> str: + key = match.group("key") + val_text = match.group("val") + val = _parse_float_fortran(val_text) + scaled = geo_scale * val + formatted = _format_like(val_text, scaled) + return f"{key}({match.group('n')},{match.group('m')}) = {formatted}" + + if any(k in line for k in ("RBC(", "RBS(", "ZBC(", "ZBS(")): + new_line = _ASSIGN_RE.sub(repl, line) + out_lines.append(new_line) + else: + out_lines.append(line) + + if line.strip().startswith("/"): + break + + if not out_lines or out_lines[-1].strip() != "/": + out_lines.append("/") + + output_path.write_text("\n".join(out_lines) + "\n", encoding="utf-8") + + +def main() -> None: + parser = argparse.ArgumentParser( + description="Scale a VMEC fixed-boundary input file by scaling boundary Fourier coefficients." + ) + parser.add_argument("--in", dest="input_path", type=Path, required=True) + parser.add_argument("--out", dest="output_path", type=Path, required=True) + parser.add_argument("--geo-scale", dest="geo_scale", type=float, required=True) + parser.add_argument( + "--scale-phiedge", + dest="scale_phiedge", + action="store_true", + help="Also scale PHIEDGE by geo_scale^2 (keeps B approximately constant under geometric scaling).", + ) + parser.add_argument("--set-ns", dest="set_ns", type=int, default=None) + parser.add_argument( + "--set-ns-array", + dest="set_ns_array", + type=str, + default=None, + help="Set NS_ARRAY explicitly, e.g. 16,32,64", + ) + parser.add_argument("--set-niter", dest="set_niter", type=int, default=None) + args = parser.parse_args() + + set_ns_array: list[int] | None = None + if args.set_ns_array is not None: + set_ns_array = [int(x.strip()) for x in args.set_ns_array.split(",") if x.strip()] + + scale_vmec_input( + input_path=args.input_path, + output_path=args.output_path, + geo_scale=args.geo_scale, + phiedge_scale=(args.geo_scale * args.geo_scale) if args.scale_phiedge else None, + set_ns=args.set_ns, + set_niter=args.set_niter, + set_ns_array=set_ns_array, + ) + + +if __name__ == "__main__": + main() From 7fa9aa82f169c0489e244243f2b62b39f85df3a5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 11:13:50 +0100 Subject: [PATCH 011/112] Add scale-model alpha energy option for SIMPLE --- .../input.ALPES_QUASR_0021326_1_ns16 | 155 ++++++++++++++++++ main.py | 44 ++++- 2 files changed, 197 insertions(+), 2 deletions(-) create mode 100644 initial_configs/input.ALPES_QUASR_0021326_1_ns16 diff --git a/initial_configs/input.ALPES_QUASR_0021326_1_ns16 b/initial_configs/input.ALPES_QUASR_0021326_1_ns16 new file mode 100644 index 0000000..067357e --- /dev/null +++ b/initial_configs/input.ALPES_QUASR_0021326_1_ns16 @@ -0,0 +1,155 @@ +&INDATA +! Scaled from input.ALPES_QUASR_0021326_1 with geo_scale=1. +! Boundary Fourier coefficients (RBC/RBS/ZBC/ZBS) were scaled. +! License and provenance: see initial_configs/NOTICE.ALPES_QUASR_0021326. + +NFP = 2 +LASYM = F + +MPOL = 9 +NTOR = 6 +NTHETA = 24 +NZETA = 18 + NS_ARRAY = 16 +NITER_ARRAY = 10000 10000 10000 +FTOL_ARRAY = 2e-10 + +PHIEDGE = 1.0 + +PMASS_TYPE = "power_series" +AM = 0.0 +PRES_SCALE = 1.0 + +NCURR = 1 +CURTOR = 0.0 +PCURR_TYPE = "power_series" +AC = 0.0 + +DELT = 0.9 +NSTEP = 200 + +RBC(0,0) = 1.037482275701635E+00, ZBS(0,0) = 0.000000000000000E+00 +RBC(1,0) = 9.339693406918478E-02, ZBS(1,0) = 1.069486882814592E-01 +RBC(2,0) = 5.509584053807044E-03, ZBS(2,0) = 5.958378221101873E-03 +RBC(3,0) = 5.403840802194012E-04, ZBS(3,0) = 3.909731871350326E-04 +RBC(4,0) = 4.286336049475691E-04, ZBS(4,0) = 1.836273432603913E-04 +RBC(5,0) = 5.135928586887884E-04, ZBS(5,0) = -2.210132103377411E-04 +RBC(6,0) = 1.406773113755671E-03, ZBS(6,0) = -2.349746833339385E-04 +RBC(-6,1) = -6.637042462103116E-04, ZBS(-6,1) = 2.496545495837565E-04 +RBC(-5,1) = 9.120740506180424E-04, ZBS(-5,1) = 1.042873602963963E-03 +RBC(-4,1) = 5.994487051061747E-04, ZBS(-4,1) = 8.170446669257006E-04 +RBC(-3,1) = 4.141747404217256E-04, ZBS(-3,1) = 7.527716068322473E-04 +RBC(-2,1) = -1.508370195330564E-03, ZBS(-2,1) = 2.264661119326507E-03 +RBC(-1,1) = -2.179730462757535E-02, ZBS(-1,1) = 2.022522748373621E-02 +RBC(0,1) = -2.829820432639614E-01, ZBS(0,1) = 2.445230714555625E-01 +RBC(1,1) = 9.766553383675308E-02, ZBS(1,1) = 6.200772022022946E-02 +RBC(2,1) = 1.398834499950336E-02, ZBS(2,1) = 1.308029896994436E-02 +RBC(3,1) = 1.417983940738847E-03, ZBS(3,1) = 1.462448347128497E-03 +RBC(4,1) = -6.378023658286113E-05, ZBS(4,1) = 1.244101982355371E-04 +RBC(5,1) = 7.535874600360025E-06, ZBS(5,1) = -1.683114299846660E-05 +RBC(6,1) = -4.740071147219712E-04, ZBS(6,1) = 4.383907677715318E-04 +RBC(-6,2) = 2.633328262211147E-04, ZBS(-6,2) = -2.773557356441214E-04 +RBC(-5,2) = 6.144575796877927E-05, ZBS(-5,2) = 1.296634652237609E-04 +RBC(-4,2) = 1.844038433158538E-04, ZBS(-4,2) = 1.822812338316488E-04 +RBC(-3,2) = 3.770907230560651E-04, ZBS(-3,2) = 4.970336413033421E-04 +RBC(-2,2) = -7.458647344724807E-05, ZBS(-2,2) = 1.061389377796316E-03 +RBC(-1,2) = -4.434998189227216E-03, ZBS(-1,2) = 5.318547129057076E-03 +RBC(0,2) = -5.673500379888089E-02, ZBS(0,2) = 3.634067864772867E-02 +RBC(1,2) = 4.706523409326446E-02, ZBS(1,2) = 3.395638824280155E-02 +RBC(2,2) = 1.442606385375100E-02, ZBS(2,2) = 1.282655785310807E-02 +RBC(3,2) = 2.774669479569761E-03, ZBS(3,2) = 2.701238358797072E-03 +RBC(4,2) = 4.002554910364133E-04, ZBS(4,2) = 4.169697161773624E-04 +RBC(5,2) = 2.527020285792371E-05, ZBS(5,2) = 3.189412760277275E-05 +RBC(6,2) = -1.042253828412319E-04, ZBS(6,2) = -2.439235617789694E-05 +RBC(-6,3) = 1.004716772161850E-04, ZBS(-6,3) = 1.567325141978609E-05 +RBC(-5,3) = 1.771152992406636E-04, ZBS(-5,3) = -1.622321603232918E-04 +RBC(-4,3) = -3.870324961766302E-04, ZBS(-4,3) = -6.275067892263844E-04 +RBC(-3,3) = -2.912333474326158E-04, ZBS(-3,3) = -4.468472951307841E-04 +RBC(-2,3) = -4.027490043353972E-04, ZBS(-2,3) = -9.817379698945697E-05 +RBC(-1,3) = -1.960415417197040E-03, ZBS(-1,3) = 1.388945900887780E-03 +RBC(0,3) = -1.516325604648303E-02, ZBS(0,3) = 7.568834538602634E-03 +RBC(1,3) = 1.985438821855766E-02, ZBS(1,3) = 1.699205891974218E-02 +RBC(2,3) = 9.750456442663466E-03, ZBS(2,3) = 8.639922921450591E-03 +RBC(3,3) = 2.282439879103958E-03, ZBS(3,3) = 2.242182458273002E-03 +RBC(4,3) = 4.537267649331738E-04, ZBS(4,3) = 5.210534011552982E-04 +RBC(5,3) = 4.951832688858445E-05, ZBS(5,3) = 9.339883731926644E-05 +RBC(6,3) = -1.160518421007308E-04, ZBS(6,3) = 8.053611007900234E-05 +RBC(-6,4) = 4.362913485189504E-05, ZBS(-6,4) = 4.517237422141926E-05 +RBC(-5,4) = 7.192336291306456E-05, ZBS(-5,4) = -5.286102364207326E-05 +RBC(-4,4) = -4.675178580161597E-04, ZBS(-4,4) = -5.424911346438898E-04 +RBC(-3,4) = -3.451755808527939E-04, ZBS(-3,4) = -4.242815388371704E-04 +RBC(-2,4) = -3.522868015368525E-04, ZBS(-2,4) = -2.587699493069896E-04 +RBC(-1,4) = -9.220559505361694E-04, ZBS(-1,4) = 2.031556596781286E-04 +RBC(0,4) = -4.540157214266849E-03, ZBS(0,4) = 1.345686660848236E-03 +RBC(1,4) = 7.819065364125560E-03, ZBS(1,4) = 8.119374355771099E-03 +RBC(2,4) = 6.124012080131434E-03, ZBS(2,4) = 5.523763739133167E-03 +RBC(3,4) = 1.671343017348709E-03, ZBS(3,4) = 1.633828268354721E-03 +RBC(4,4) = 3.607141333552154E-04, ZBS(4,4) = 3.993158654058775E-04 +RBC(5,4) = 5.938618848565332E-05, ZBS(5,4) = 9.162550496808641E-05 +RBC(6,4) = -8.315736903611775E-05, ZBS(6,4) = 9.530648681118248E-05 +RBC(-6,5) = 2.921915646010230E-05, ZBS(-6,5) = 2.496658576584582E-05 +RBC(-5,5) = 2.858984479452007E-07, ZBS(-5,5) = -7.903589487148170E-06 +RBC(-4,5) = -3.923707419189745E-04, ZBS(-4,5) = -2.769905569336035E-04 +RBC(-3,5) = -1.936883381052368E-04, ZBS(-3,5) = -1.540988603033603E-04 +RBC(-2,5) = -1.913229641014767E-04, ZBS(-2,5) = -1.176043666508126E-04 +RBC(-1,5) = -4.144481613721851E-04, ZBS(-1,5) = -2.107711292097974E-05 +RBC(0,5) = -1.493873855139403E-03, ZBS(0,5) = 2.626336603599044E-05 +RBC(1,5) = 2.836874619832460E-03, ZBS(1,5) = 3.704359033776406E-03 +RBC(2,5) = 3.607975982202313E-03, ZBS(2,5) = 3.405003362402597E-03 +RBC(3,5) = 1.159891416140262E-03, ZBS(3,5) = 1.144398974286070E-03 +RBC(4,5) = 2.359218806741565E-04, ZBS(4,5) = 2.555133344923649E-04 +RBC(5,5) = 4.211570851279061E-05, ZBS(5,5) = 5.895410044913843E-05 +RBC(6,5) = -4.795443968158398E-05, ZBS(6,5) = 6.487299076315962E-05 +RBC(-6,6) = 1.866483782197583E-05, ZBS(-6,6) = 1.060825234019053E-05 +RBC(-5,6) = -2.541689440665489E-05, ZBS(-5,6) = -3.218430461088993E-06 +RBC(-4,6) = -2.680533181562642E-04, ZBS(-4,6) = -1.080373049714992E-04 +RBC(-3,6) = -4.075735043307147E-05, ZBS(-3,6) = 1.139939566806561E-05 +RBC(-2,6) = -6.375189434905038E-05, ZBS(-2,6) = -9.083298012568898E-06 +RBC(-1,6) = -1.669288973125443E-04, ZBS(-1,6) = -1.577355508505889E-05 +RBC(0,6) = -5.740947496624452E-04, ZBS(0,6) = -1.468401390178271E-04 +RBC(1,6) = 9.797399171320143E-04, ZBS(1,6) = 1.660974255542010E-03 +RBC(2,6) = 2.005552908326592E-03, ZBS(2,6) = 2.024014755917893E-03 +RBC(3,6) = 7.895751058684376E-04, ZBS(3,6) = 7.949978507802499E-04 +RBC(4,6) = 1.430026322574913E-04, ZBS(4,6) = 1.578777627406422E-04 +RBC(5,6) = 1.632711480728213E-05, ZBS(5,6) = 2.527001077500360E-05 +RBC(6,6) = -3.017528371174111E-05, ZBS(6,6) = 3.261562870194376E-05 +RBC(-6,7) = 8.843555887433268E-06, ZBS(-6,7) = 2.254450604786848E-06 +RBC(-5,7) = -2.566387988171289E-05, ZBS(-5,7) = -4.050153539059534E-06 +RBC(-4,7) = -1.570232999808248E-04, ZBS(-4,7) = -3.233318253199152E-05 +RBC(-3,7) = 4.667452607786889E-05, ZBS(-3,7) = 5.906176034675469E-05 +RBC(-2,7) = 7.375112031781281E-07, ZBS(-2,7) = 2.612554507553553E-05 +RBC(-1,7) = -5.561588382186081E-05, ZBS(-1,7) = 4.560354645558982E-06 +RBC(0,7) = -2.544396106653482E-04, ZBS(0,7) = -1.054799178639967E-04 +RBC(1,7) = 4.801560282529168E-04, ZBS(1,7) = 7.261087165171264E-04 +RBC(2,7) = 1.033228707871272E-03, ZBS(2,7) = 1.134840201352543E-03 +RBC(3,7) = 5.242568176479419E-04, ZBS(3,7) = 5.410073694766236E-04 +RBC(4,7) = 8.935945632050070E-05, ZBS(4,7) = 1.044107267490790E-04 +RBC(5,7) = -3.185864510932317E-06, ZBS(5,7) = 4.090528140114576E-06 +RBC(6,7) = -2.438960600864805E-05, ZBS(6,7) = 1.146662761512652E-05 +RBC(-6,8) = 4.386907587164293E-06, ZBS(-6,8) = -1.158797131476164E-06 +RBC(-5,8) = -2.408938661765834E-05, ZBS(-5,8) = -4.533100400365035E-06 +RBC(-4,8) = -7.881905208795266E-05, ZBS(-4,8) = -3.913106990398991E-06 +RBC(-3,8) = 7.477768771097089E-05, ZBS(-3,8) = 5.304242572923369E-05 +RBC(-2,8) = 1.910732289810221E-05, ZBS(-2,8) = 2.560109273519888E-05 +RBC(-1,8) = -9.623565442064731E-06, ZBS(-1,8) = 1.024550531123320E-05 +RBC(0,8) = -9.390121113938230E-05, ZBS(0,8) = -7.071965325837792E-05 +RBC(1,8) = -1.738692985508703E-04, ZBS(1,8) = 5.094610801626467E-04 +RBC(2,8) = 5.981878383042165E-04, ZBS(2,8) = 7.022582314932573E-04 +RBC(3,8) = 3.588450116417199E-04, ZBS(3,8) = 3.799398311072145E-04 +RBC(4,8) = 6.211128567024899E-05, ZBS(4,8) = 7.845148386562932E-05 +RBC(5,8) = -1.233123228084070E-05, ZBS(5,8) = -4.495754207362030E-06 +RBC(6,8) = -2.134989466723940E-05, ZBS(6,8) = -6.472484674411366E-07 +RBC(-6,9) = 2.126021144344328E-07, ZBS(-6,9) = -9.408113700709743E-07 +RBC(-5,9) = -1.308385171918917E-05, ZBS(-5,9) = -5.527185463969529E-06 +RBC(-4,9) = -3.493230755826244E-05, ZBS(-4,9) = 1.251757432670082E-06 +RBC(-3,9) = 6.925828459579091E-05, ZBS(-3,9) = 3.181573038529729E-05 +RBC(-2,9) = 1.683550196473891E-05, ZBS(-2,9) = 1.466874053254625E-05 +RBC(-1,9) = 1.304354634187420E-06, ZBS(-1,9) = 1.295469035472810E-05 +RBC(0,9) = -4.400578573357121E-05, ZBS(0,9) = -3.387123599162059E-05 +RBC(1,9) = -8.251368218891716E-05, ZBS(1,9) = 1.978709893774306E-04 +RBC(2,9) = 3.269835024957091E-04, ZBS(2,9) = 4.350067117603741E-04 +RBC(3,9) = 2.518538471987470E-04, ZBS(3,9) = 2.771534104490756E-04 +RBC(4,9) = 4.926947018807496E-05, ZBS(4,9) = 6.839271007676722E-05 +RBC(5,9) = -1.111458317545673E-05, ZBS(5,9) = -3.125604302938337E-06 +RBC(6,9) = -1.733098465656395E-05, ZBS(6,9) = -5.306421732939473E-06 +/ diff --git a/main.py b/main.py index 12007ec..099d686 100644 --- a/main.py +++ b/main.py @@ -150,8 +150,40 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns simple_executable = str(candidate) break - B_scale = 5.7/v.wout.b0/redux_B # Scale the magnetic field by a factor - Aminor_scale = 1.7/v.wout.Aminor_p/redux_Aminor # Scale the machine size by a factor + # Reactor-size mapping knobs. Default behavior scales VMEC geometry/B into a target + # machine, keeping alpha energy fixed at 3.5 MeV. + # + # For "scale model" experiments, keep the *small* VMEC equilibrium (B, size) as-is, + # and instead scale down alpha energy (via SIMPLE's facE_al) to match the same + # dimensionless Larmor radius rho/a one would get from the reactor-size mapping. + # + # SIMPLE uses E_alpha = 3.5d6 / facE_al (eV), so increasing facE_al reduces energy. + scale_model = os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1" + base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) + + # Some VMEC runs may not converge early in optimization; guard access to wout fields. + b0 = getattr(v.wout, "b0", None) + aminor_p = getattr(v.wout, "Aminor_p", None) + if b0 is None or aminor_p is None: + raise RuntimeError( + "VMEC output missing b0/Aminor_p (likely non-converged equilibrium); " + f"b0={b0}, Aminor_p={aminor_p}" + ) + + B_scale_target = 5.7 / float(b0) / redux_B + Aminor_scale_target = 1.7 / float(aminor_p) / redux_Aminor + + if scale_model: + B_scale = 1.0 + Aminor_scale = 1.0 + # Match rho/a from the reactor-size mapping: + # rho/a ∝ sqrt(E)/(B*a), so to undo (B_scale_target, Aminor_scale_target), + # scale energy by 1/(B_scale_target*Aminor_scale_target)^2. + facE_al = base_facE_al * (B_scale_target * Aminor_scale_target) ** 2 + else: + B_scale = float(B_scale_target) + Aminor_scale = float(Aminor_scale_target) + facE_al = base_facE_al # Generate a trapped-focused starting distribution: # SIMPLE's default pitch sampling can yield mostly passing particles for some equilibria. @@ -170,6 +202,7 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns "nper": int(nper), "vmec_B_scale": float(B_scale), "vmec_RZ_scale": float(Aminor_scale), + "facE_al": float(facE_al), "deterministic": True, "startmode": 1, } @@ -213,6 +246,7 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns cfg["nper"] = int(nper) cfg["vmec_B_scale"] = float(B_scale) cfg["vmec_RZ_scale"] = float(Aminor_scale) + cfg["facE_al"] = float(facE_al) weights = { "confined_trapped": 1.0, @@ -248,6 +282,9 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns return { "loss_fraction": loss_fraction, "effective_time": effective_time, + "vmec_B_scale": float(B_scale), + "vmec_RZ_scale": float(Aminor_scale), + "facE_al": float(facE_al), "trapped_confined_fraction": float(result.trapped_confined_fraction), "ideal_fraction": float(result.ideal_fraction), "jpar_good_fraction": float(result.jpar_good_fraction), @@ -279,6 +316,9 @@ def EPcostFunction(v: Vmec): + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') print( "SIMPLE proxy metrics: " + f"facE_al={metrics['facE_al']:.6g}, " + f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " + f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " f"confined_trapped={metrics['trapped_confined_fraction']:.6f}, " f"ideal={metrics['ideal_fraction']:.6f}, " f"jpar={metrics['jpar_good_fraction']:.6f}, " From 046b130d65e6ccac9000467d99d1d99fbf36d55d Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 11:21:26 +0100 Subject: [PATCH 012/112] Add production-mode env knobs and resume flag --- main.py | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/main.py b/main.py index 099d686..b7c31ae 100644 --- a/main.py +++ b/main.py @@ -42,7 +42,7 @@ def pprint(*args, **kwargs): opt_Elongation = True plot_result = True optimizer = 'dual_annealing' # least_squares_diff, least_squares, basinhopping, differential_evolution, dual_annealing -use_previous_results_if_available = False +use_previous_results_if_available = os.environ.get("EP_OPT_RESUME", "0") == "1" weight_optEP = 100.0 weight_opt_Mirror = 100.0 @@ -89,6 +89,19 @@ def pprint(*args, **kwargs): npoiper = int(os.environ.get('EP_OPT_FAST_NPOIPER', '40')) npoiper2 = int(os.environ.get('EP_OPT_FAST_NPOIPER2', '30')) notrace_passing = int(os.environ.get('EP_OPT_FAST_NOTRACE_PASSING', '0')) +else: + MAXITER = int(os.environ.get("EP_OPT_MAXITER", str(MAXITER))) + nparticles = int(os.environ.get("EP_OPT_NPARTICLES", str(nparticles))) + nsamples = int(os.environ.get("EP_OPT_NSAMPLES", str(nsamples))) + tfinal = float(os.environ.get("EP_OPT_TFINAL", str(tfinal))) + multharm = int(os.environ.get("EP_OPT_MULTHARM", str(multharm))) + ns_s = int(os.environ.get("EP_OPT_NS_S", str(ns_s))) + ns_tp = int(os.environ.get("EP_OPT_NS_TP", str(ns_tp))) + nper = int(os.environ.get("EP_OPT_NPER", str(nper))) + npoiper = int(os.environ.get("EP_OPT_NPOIPER", str(npoiper))) + npoiper2 = int(os.environ.get("EP_OPT_NPOIPER2", str(npoiper2))) + notrace_passing = int(os.environ.get("EP_OPT_NOTRACE_PASSING", str(notrace_passing))) + plot_result = os.environ.get("EP_OPT_PLOT", "1") == "1" if QA_or_QH_or_QI == 'QA': nfp=2 elif QA_or_QH_or_QI == 'QH': nfp=4 From 0bcc699e454aebd1303e2d26d7baa3e4d463ca6b Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 11:28:50 +0100 Subject: [PATCH 013/112] Make SIMPLE metric failures non-fatal during optimization --- main.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/main.py b/main.py index b7c31ae..7171379 100644 --- a/main.py +++ b/main.py @@ -312,12 +312,16 @@ def EPcostFunction(v: Vmec): except Exception as e: print(e) return 1e3 - metrics = run_simple_metrics_for_vmec( - v, - nparticles_=nparticles, - tfinal_=tfinal, - nsamples_=nsamples, - ) + try: + metrics = run_simple_metrics_for_vmec( + v, + nparticles_=nparticles, + tfinal_=tfinal, + nsamples_=nsamples, + ) + except Exception as e: + print(f"SIMPLE metrics failed: {e}") + return 1e3 final_loss_fraction = metrics["loss_fraction"] final_effective_time = metrics["effective_time"] mirror_ratio = MirrorRatioPen(v=v, output_mirror=True) From ccf06373cd8e2d576c82a57387f76cf0409a35c5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 11:50:37 +0100 Subject: [PATCH 014/112] Add checkpointing and resume via input.checkpoint --- main.py | 52 +++++++++++++++++++++++++++++++++++++++++++++++----- 1 file changed, 47 insertions(+), 5 deletions(-) diff --git a/main.py b/main.py index 7171379..7e124e4 100644 --- a/main.py +++ b/main.py @@ -117,16 +117,25 @@ def pprint(*args, **kwargs): os.makedirs(OUT_DIR, exist_ok=True) ###################################### dest = os.path.join(OUT_DIR,OUT_DIR_APPENDIX+'_previous') -if use_previous_results_if_available and (os.path.isfile(os.path.join(OUT_DIR,'input.final')) or os.path.isfile(os.path.join(dest,'input.final'))): +checkpoint_name = "input.checkpoint" +checkpoint_path = os.path.join(OUT_DIR, checkpoint_name) +final_path = os.path.join(OUT_DIR, "input.final") +resume_candidates = [ + final_path, + checkpoint_path, + os.path.join(dest, "input.final"), + os.path.join(dest, checkpoint_name), +] +if use_previous_results_if_available and any(os.path.isfile(p) for p in resume_candidates): if MPI.COMM_WORLD.rank == 0: os.makedirs(dest, exist_ok=True) - if os.path.isfile(os.path.join(OUT_DIR, 'input.final')) and not os.path.isfile(os.path.join(dest, 'input.final')): + if os.path.isfile(final_path) and not os.path.isfile(os.path.join(dest, "input.final")): files = os.listdir(OUT_DIR) for f in files: shutil.move(os.path.join(OUT_DIR, f), dest) else: time.sleep(0.5) - filename = os.path.join(dest, 'input.final') + filename = os.path.join(dest, "input.final") if os.path.isfile(os.path.join(dest, "input.final")) else os.path.join(dest, checkpoint_name) else: input_override = os.environ.get("EP_OPT_VMEC_INPUT", "").strip() if input_override: @@ -400,7 +409,37 @@ def fun(dofss): no_local_search = (os.environ.get('EP_OPT_NO_LOCAL_SEARCH', '0') == '1') or fast_mode # bounds = [(np.max([-10*np.abs(dof),-0.21]),np.min([0.21,10*np.abs(dof)])) for dof in dofs] bounds = [(-0.25,0.25) for _ in dofs] - res = dual_annealing(fun, bounds=bounds, maxiter=MAXITER, initial_temp=initial_temp,visit=visit, no_local_search=no_local_search, x0=dofs) + checkpoint_enable = os.environ.get("EP_OPT_CHECKPOINT", "1") == "1" + checkpoint_every = int(os.environ.get("EP_OPT_CHECKPOINT_EVERY", "1")) + best = {"n": 0, "f": float("inf")} + + def _checkpoint_callback(x, f, context): + if (not checkpoint_enable) or MPI.COMM_WORLD.rank != 0: + return False + best["n"] += 1 + if (best["n"] % checkpoint_every) != 0: + return False + if float(f) >= best["f"]: + return False + best["f"] = float(f) + try: + surf.x = np.asarray(x) + vmec.write_input(checkpoint_path) + pprint(f"Wrote {checkpoint_name} with objective={best['f']:.6g}") + except Exception as e: + pprint(f"Checkpoint write failed: {e}") + return False + + res = dual_annealing( + fun, + bounds=bounds, + maxiter=MAXITER, + initial_temp=initial_temp, + visit=visit, + no_local_search=no_local_search, + x0=dofs, + callback=_checkpoint_callback, + ) elif optimizer == 'basinhopping': stepsize_minimizer = 0.5 T_minimizer = 1.0 @@ -448,13 +487,16 @@ def fun(dofss): for threed_file in glob.glob("wout_*"): os.remove(threed_file) for threed_file in glob.glob("input.*"): + base = os.path.basename(threed_file) + if base in ("input.final", checkpoint_name): + continue os.remove(threed_file) if os.path.isfile('fort.6601'): os.remove('fort.6601') except Exception as e: pprint(e) ################################################## - vmec.write_input(os.path.join(OUT_DIR, f'input.final')) + vmec.write_input(final_path) ###################################### if plot_result and MPI.COMM_WORLD.rank==0: vmec_final = Vmec(os.path.join(OUT_DIR, f'input.final'), mpi=mpi) From 0c397fb45ea5aa2994388fb3a4fe5e906dc3ce34 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 13:51:25 +0100 Subject: [PATCH 015/112] Make resume avoid archiving by default --- main.py | 26 +++++++++++++++++--------- 1 file changed, 17 insertions(+), 9 deletions(-) diff --git a/main.py b/main.py index 7e124e4..027232f 100644 --- a/main.py +++ b/main.py @@ -127,15 +127,23 @@ def pprint(*args, **kwargs): os.path.join(dest, checkpoint_name), ] if use_previous_results_if_available and any(os.path.isfile(p) for p in resume_candidates): - if MPI.COMM_WORLD.rank == 0: - os.makedirs(dest, exist_ok=True) - if os.path.isfile(final_path) and not os.path.isfile(os.path.join(dest, "input.final")): - files = os.listdir(OUT_DIR) - for f in files: - shutil.move(os.path.join(OUT_DIR, f), dest) + archive_previous = os.environ.get("EP_OPT_ARCHIVE_PREVIOUS", "0") == "1" + if archive_previous: + if MPI.COMM_WORLD.rank == 0: + os.makedirs(dest, exist_ok=True) + if os.path.isfile(final_path) and not os.path.isfile(os.path.join(dest, "input.final")): + files = os.listdir(OUT_DIR) + for f in files: + shutil.move(os.path.join(OUT_DIR, f), dest) + else: + time.sleep(0.5) + filename = ( + os.path.join(dest, "input.final") + if os.path.isfile(os.path.join(dest, "input.final")) + else os.path.join(dest, checkpoint_name) + ) else: - time.sleep(0.5) - filename = os.path.join(dest, "input.final") if os.path.isfile(os.path.join(dest, "input.final")) else os.path.join(dest, checkpoint_name) + filename = final_path if os.path.isfile(final_path) else checkpoint_path else: input_override = os.environ.get("EP_OPT_VMEC_INPUT", "").strip() if input_override: @@ -146,7 +154,7 @@ def pprint(*args, **kwargs): elif QA_or_QH_or_QI == 'QI': filename = os.path.join(this_path, 'initial_configs', 'input.QI') os.chdir(OUT_DIR) vmec = Vmec(filename, mpi=mpi, verbose=False) -vmec.keep_all_files = True +vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" surf = vmec.boundary ###################################### def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio,max_elongation): From 76ba3394980f0b5183c1be4d317a951f0af17523 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 14:07:28 +0100 Subject: [PATCH 016/112] Checkpoint best candidate from objective evaluations --- main.py | 41 ++++++++++++++++++----------------------- 1 file changed, 18 insertions(+), 23 deletions(-) diff --git a/main.py b/main.py index 027232f..476140e 100644 --- a/main.py +++ b/main.py @@ -153,6 +153,8 @@ def pprint(*args, **kwargs): elif QA_or_QH_or_QI == 'QH': filename = os.path.join(this_path, 'initial_configs', 'input.nfp4_QH') elif QA_or_QH_or_QI == 'QI': filename = os.path.join(this_path, 'initial_configs', 'input.QI') os.chdir(OUT_DIR) +if MPI.COMM_WORLD.rank == 0: + pprint(f"VMEC input: {filename}") vmec = Vmec(filename, mpi=mpi, verbose=False) vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" surf = vmec.boundary @@ -395,7 +397,22 @@ def EPcostFunction(v: Vmec): def fun(dofss): # prob.x = initial_dofs prob.x = dofss - return prob.objective() + objective = prob.objective() + checkpoint_enable_eval = os.environ.get("EP_OPT_CHECKPOINT", "1") == "1" + checkpoint_eval_every = int(os.environ.get("EP_OPT_CHECKPOINT_EVAL_EVERY", "5")) + if checkpoint_enable_eval and MPI.COMM_WORLD.rank == 0: + if not hasattr(fun, "_best"): + fun._best = {"f": float("inf"), "n": 0} # type: ignore[attr-defined] + fun._best["n"] += 1 # type: ignore[attr-defined] + if objective < fun._best["f"] and (fun._best["n"] % checkpoint_eval_every) == 0: # type: ignore[attr-defined] + fun._best["f"] = float(objective) # type: ignore[attr-defined] + try: + surf.x = np.asarray(dofss) + vmec.write_input(checkpoint_path) + pprint(f"Wrote {checkpoint_name} with objective={fun._best['f']:.6g}") # type: ignore[attr-defined] + except Exception as e: + pprint(f"Checkpoint write failed: {e}") + return objective for max_mode in max_modes: output_path_parameters=f'output_{optimizer}_{QA_or_QH_or_QI}_maxmode{max_mode}.csv' surf.fix_all() @@ -417,27 +434,6 @@ def fun(dofss): no_local_search = (os.environ.get('EP_OPT_NO_LOCAL_SEARCH', '0') == '1') or fast_mode # bounds = [(np.max([-10*np.abs(dof),-0.21]),np.min([0.21,10*np.abs(dof)])) for dof in dofs] bounds = [(-0.25,0.25) for _ in dofs] - checkpoint_enable = os.environ.get("EP_OPT_CHECKPOINT", "1") == "1" - checkpoint_every = int(os.environ.get("EP_OPT_CHECKPOINT_EVERY", "1")) - best = {"n": 0, "f": float("inf")} - - def _checkpoint_callback(x, f, context): - if (not checkpoint_enable) or MPI.COMM_WORLD.rank != 0: - return False - best["n"] += 1 - if (best["n"] % checkpoint_every) != 0: - return False - if float(f) >= best["f"]: - return False - best["f"] = float(f) - try: - surf.x = np.asarray(x) - vmec.write_input(checkpoint_path) - pprint(f"Wrote {checkpoint_name} with objective={best['f']:.6g}") - except Exception as e: - pprint(f"Checkpoint write failed: {e}") - return False - res = dual_annealing( fun, bounds=bounds, @@ -446,7 +442,6 @@ def _checkpoint_callback(x, f, context): visit=visit, no_local_search=no_local_search, x0=dofs, - callback=_checkpoint_callback, ) elif optimizer == 'basinhopping': stepsize_minimizer = 0.5 From 661db2c8d220be03da5c6de4126f0a8f7aaf77e2 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 14:15:05 +0100 Subject: [PATCH 017/112] Add log-based plot for SIMPLE proxy metric history --- scripts/plot_metric_history.py | 92 ++++++++++++++++++++++++++++++++++ 1 file changed, 92 insertions(+) create mode 100644 scripts/plot_metric_history.py diff --git a/scripts/plot_metric_history.py b/scripts/plot_metric_history.py new file mode 100644 index 0000000..f07d9a2 --- /dev/null +++ b/scripts/plot_metric_history.py @@ -0,0 +1,92 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import re +from pathlib import Path + +import matplotlib.pyplot as plt + + +_RE_LOSS = re.compile(r"Loss =\s*(?P[0-9.]+)%") +_RE_SIMPLE = re.compile( + r"SIMPLE proxy metrics:\s*.*?score=(?P[0-9.]+),\s*objective=(?P[0-9.]+)" +) + + +def parse_log(path: Path) -> dict[str, list[float]]: + text = path.read_text(encoding="utf-8", errors="replace") + loss: list[float] = [] + score: list[float] = [] + objective: list[float] = [] + + for line in text.splitlines(): + m = _RE_LOSS.search(line) + if m: + loss.append(float(m.group("loss"))) + continue + + m = _RE_SIMPLE.search(line) + if m: + score.append(float(m.group("score"))) + objective.append(float(m.group("objective"))) + + return {"loss_pct": loss, "score": score, "objective": objective} + + +def main() -> None: + parser = argparse.ArgumentParser( + description="Plot SIMPLE proxy metric evolution from an EPoptimization stdout log." + ) + parser.add_argument("--log", type=Path, required=True) + parser.add_argument("--out", type=Path, required=True) + parser.add_argument("--title", type=str, default=None) + args = parser.parse_args() + + series = parse_log(args.log) + if not series["objective"]: + raise RuntimeError(f"No SIMPLE proxy metrics found in {args.log}") + + fig, ax1 = plt.subplots(figsize=(10, 5)) + x_obj = list(range(len(series["objective"]))) + ax1.plot(x_obj, series["objective"], label="objective = 1 - score", linewidth=1.2) + ax1.set_xlabel("Evaluation index") + ax1.set_ylabel("Objective") + ax1.grid(True, alpha=0.25) + + ax2 = ax1.twinx() + if series["loss_pct"]: + x_loss = list(range(len(series["loss_pct"]))) + ax2.plot( + x_loss, + series["loss_pct"], + label="loss (%)", + linewidth=1.0, + color="tab:orange", + alpha=0.8, + ) + ax2.set_ylabel("Loss (%)") + ax2.set_ylim(0.0, 100.0) + + best = min(series["objective"]) + ax1.axhline(best, linestyle="--", linewidth=1.0, color="tab:green", alpha=0.7) + + title = args.title or f"{args.log.name} (best objective={best:.6g})" + fig.suptitle(title) + + lines, labels = [], [] + for ax in (ax1, ax2): + l, lab = ax.get_legend_handles_labels() + lines += l + labels += lab + if lines: + ax1.legend(lines, labels, loc="upper right") + + args.out.parent.mkdir(parents=True, exist_ok=True) + fig.tight_layout() + fig.savefig(args.out, dpi=160) + + +if __name__ == "__main__": + main() + From 09191b113b0126f1caaab678cd44e6afdea0bdd5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 14:21:40 +0100 Subject: [PATCH 018/112] Ignore out_s* run directories --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index e509ff8..dc88d36 100644 --- a/.gitignore +++ b/.gitignore @@ -130,4 +130,5 @@ dmypy.json # Optimization outputs out_*/ +out_s*/ threed1.* From 164212681e5c6bfb6cc5d3930646f24108fa703e Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 14:21:56 +0100 Subject: [PATCH 019/112] Ignore out_s* symlink --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index dc88d36..7cd481f 100644 --- a/.gitignore +++ b/.gitignore @@ -131,4 +131,5 @@ dmypy.json # Optimization outputs out_*/ out_s*/ +out_s* threed1.* From a09e03a77969ed2124760c83ca0311c37b32741f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 19 Dec 2025 14:43:58 +0100 Subject: [PATCH 020/112] Plot best-so-far objective and loss history --- scripts/plot_metric_history.py | 32 +++++++++++++++++++++++--------- 1 file changed, 23 insertions(+), 9 deletions(-) diff --git a/scripts/plot_metric_history.py b/scripts/plot_metric_history.py index f07d9a2..e791661 100644 --- a/scripts/plot_metric_history.py +++ b/scripts/plot_metric_history.py @@ -34,6 +34,16 @@ def parse_log(path: Path) -> dict[str, list[float]]: return {"loss_pct": loss, "score": score, "objective": objective} +def cumulative_best(values: list[float]) -> list[float]: + best: list[float] = [] + current = float("inf") + for v in values: + if v < current: + current = v + best.append(current) + return best + + def main() -> None: parser = argparse.ArgumentParser( description="Plot SIMPLE proxy metric evolution from an EPoptimization stdout log." @@ -49,28 +59,33 @@ def main() -> None: fig, ax1 = plt.subplots(figsize=(10, 5)) x_obj = list(range(len(series["objective"]))) - ax1.plot(x_obj, series["objective"], label="objective = 1 - score", linewidth=1.2) + best_obj = cumulative_best(series["objective"]) + ax1.plot( + x_obj, + best_obj, + label="best-so-far objective = 1 - score", + linewidth=1.6, + ) ax1.set_xlabel("Evaluation index") - ax1.set_ylabel("Objective") + ax1.set_ylabel("Objective (best-so-far)") ax1.grid(True, alpha=0.25) ax2 = ax1.twinx() if series["loss_pct"]: x_loss = list(range(len(series["loss_pct"]))) + best_loss = cumulative_best(series["loss_pct"]) ax2.plot( x_loss, - series["loss_pct"], - label="loss (%)", - linewidth=1.0, + best_loss, + label="best-so-far loss at t_final (%)", + linewidth=1.4, color="tab:orange", alpha=0.8, ) ax2.set_ylabel("Loss (%)") ax2.set_ylim(0.0, 100.0) - best = min(series["objective"]) - ax1.axhline(best, linestyle="--", linewidth=1.0, color="tab:green", alpha=0.7) - + best = min(best_obj) title = args.title or f"{args.log.name} (best objective={best:.6g})" fig.suptitle(title) @@ -89,4 +104,3 @@ def main() -> None: if __name__ == "__main__": main() - From be03eba865fa5ee13febdc9aed6e21d2b28bde52 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 10 Jul 2026 00:47:31 +0200 Subject: [PATCH 021/112] Add uv-managed environment with editable NEAT and pysimple --- pyproject.toml | 22 + uv.lock | 1323 ++++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 1345 insertions(+) create mode 100644 pyproject.toml create mode 100644 uv.lock diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..9cd7c2c --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,22 @@ +[project] +name = "epoptimization" +version = "0.1.0" +description = "Energetic particle stellarator optimization driver" +requires-python = ">=3.11" +dependencies = [ + "numpy", + "scipy", + "pandas", + "matplotlib", + "mpi4py", + "simsopt", + "booz-xform", + "netcdf4", + "pysimple", +] + +[tool.uv] +package = false + +[tool.uv.sources] +pysimple = { path = "../SIMPLE", editable = true } diff --git 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00:47:31 +0200 Subject: [PATCH 022/112] Add barrier-overlap objective ported from sensopt Objective mode 'barrier' (default) runs two trapped-only SIMPLE fast classification runs at the birth and barrier surfaces and minimizes the mu-resolved barrier-breach fraction from itpplasma/sensopt, which tracks traced late loss across devices where the previous single-surface confined/ideal/jpar score does not. The NEAT-based score remains available via EP_OPT_OBJECTIVE=neat. Reactor mapping follows the ARIES-CS point (a=1.704 m, B=5.865 T from Aminor_p/volavgB); EP_OPT_SCALE_MODEL keeps the small equilibrium and preserves rho/a by scaling alpha energy with (B_scale*RZ_scale)^2 through facE_al, as before. Port verified against the sensopt qi_23_1900 reference row: barrier_overlap 0.20209 vs 0.20078, chaotic trapped fraction at s=0.6 0.22625 vs 0.22678 (ntestpart=3000, newer simple.x). --- main.py | 110 +++++++++++++------ simple_barrier.py | 238 +++++++++++++++++++++++++++++++++++++++++ test_simple_barrier.py | 65 +++++++++++ 3 files changed, 381 insertions(+), 32 deletions(-) create mode 100644 simple_barrier.py create mode 100644 test_simple_barrier.py diff --git a/main.py b/main.py index 476140e..cc92d91 100644 --- a/main.py +++ b/main.py @@ -16,11 +16,7 @@ from simsopt.solve import least_squares_mpi_solve, least_squares_serial_solve from simsopt.mhd import QuasisymmetryRatioResidual from simsopt.objectives import LeastSquaresProblem -from neat.simple_classification import ( - default_fast_classification_config, - run_simple_fast_classification, - run_simple_loss, -) +import simple_barrier from scipy.optimize import minimize, basinhopping, differential_evolution, dual_annealing from Alan_objectives import MaxElongationPen, MirrorRatioPen mpi = MpiPartition() @@ -43,6 +39,9 @@ def pprint(*args, **kwargs): plot_result = True optimizer = 'dual_annealing' # least_squares_diff, least_squares, basinhopping, differential_evolution, dual_annealing use_previous_results_if_available = os.environ.get("EP_OPT_RESUME", "0") == "1" +objective_mode = os.environ.get("EP_OPT_OBJECTIVE", "barrier") # barrier | neat +if objective_mode not in ("barrier", "neat"): + raise ValueError(f"EP_OPT_OBJECTIVE must be 'barrier' or 'neat', got {objective_mode}") weight_optEP = 100.0 weight_opt_Mirror = 100.0 @@ -102,6 +101,9 @@ def pprint(*args, **kwargs): npoiper2 = int(os.environ.get("EP_OPT_NPOIPER2", str(npoiper2))) notrace_passing = int(os.environ.get("EP_OPT_NOTRACE_PASSING", str(notrace_passing))) plot_result = os.environ.get("EP_OPT_PLOT", "1") == "1" + if objective_mode == 'barrier' and "EP_OPT_TFINAL" not in os.environ: + tfinal = 2e-2 +barrier_s_outer = float(os.environ.get("EP_OPT_BARRIER_S_OUTER", "0.6")) if QA_or_QH_or_QI == 'QA': nfp=2 elif QA_or_QH_or_QI == 'QH': nfp=4 @@ -159,9 +161,9 @@ def pprint(*args, **kwargs): vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" surf = vmec.boundary ###################################### -def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio,max_elongation): - keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation']]) - values=np.concatenate([dofs,[mean_iota],[aspect],[loss_fraction],[eff_time],[mirror_ratio],[max_elongation]]) +def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan): + keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap']]) + values=np.concatenate([dofs,[mean_iota],[aspect],[loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap]]) dictionary = dict(zip(keys, values)) df = pd.DataFrame(data=[dictionary]) if not os.path.exists(output_path_parameters): pd.DataFrame(columns=df.columns).to_csv(output_path_parameters, index=False) @@ -171,6 +173,11 @@ def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio optMirror = make_optimizable(MirrorRatioPen, vmec) ###################################### def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, nsamples_: int): + from neat.simple_classification import ( + default_fast_classification_config, + run_simple_fast_classification, + run_simple_loss, + ) simple_executable = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") if simple_executable is None: candidates = [ @@ -325,6 +332,43 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns } +def run_barrier_metrics_for_vmec(v: Vmec, *, ntestpart_: int, trace_time_: float): + scale_model = os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1" + base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) + rz_target, b_target = simple_barrier.reactor_scale(v.output_file) + if scale_model: + # Keep the small equilibrium; match the reactor-mapping rho/a via alpha + # energy: rho/a ~ sqrt(E)/(B*a), and SIMPLE uses E = 3.5 MeV / facE_al. + rz_scale, b_scale = 1.0, 1.0 + facE_al = base_facE_al * (b_target * rz_target) ** 2 + else: + rz_scale, b_scale = rz_target, b_target + facE_al = base_facE_al + metrics = simple_barrier.barrier_metrics( + v.output_file, + s_inner=s_initial, + s_outer=barrier_s_outer, + ntestpart=ntestpart_, + rz_scale=rz_scale, + b_scale=b_scale, + facE_al=facE_al, + trace_time=trace_time_, + timeout_s=float(os.environ.get("EP_OPT_SIMPLE_TIMEOUT", "3600")), + ) + if not np.isfinite(metrics["barrier_overlap"]): + raise RuntimeError("barrier_overlap is NaN: no classified trapped particles on a surface") + metrics["objective"] = float(metrics["barrier_overlap"]) + metrics["loss_fraction"] = metrics["proxy_loss_inner"] + metrics["effective_time"] = float("nan") + return metrics + + +def run_metrics_for_vmec(v: Vmec): + if objective_mode == 'barrier': + return run_barrier_metrics_for_vmec(v, ntestpart_=nparticles, trace_time_=tfinal) + return run_simple_metrics_for_vmec(v, nparticles_=nparticles, tfinal_=tfinal, nsamples_=nsamples) + + def EPcostFunction(v: Vmec): start_time = time.time() try: v.run() @@ -332,12 +376,7 @@ def EPcostFunction(v: Vmec): print(e) return 1e3 try: - metrics = run_simple_metrics_for_vmec( - v, - nparticles_=nparticles, - tfinal_=tfinal, - nsamples_=nsamples, - ) + metrics = run_metrics_for_vmec(v) except Exception as e: print(f"SIMPLE metrics failed: {e}") return 1e3 @@ -350,19 +389,30 @@ def EPcostFunction(v: Vmec): # + 'dofs = {v.x}, mean_iota={v.mean_iota()} and ' + f'mirror ratio={mirror_ratio:1f}, max elongation={max_elongation:1f} and ' + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') - print( - "SIMPLE proxy metrics: " - f"facE_al={metrics['facE_al']:.6g}, " - f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " - f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " - f"confined_trapped={metrics['trapped_confined_fraction']:.6f}, " - f"ideal={metrics['ideal_fraction']:.6f}, " - f"jpar={metrics['jpar_good_fraction']:.6f}, " - f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" - ) - output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),final_loss_fraction,final_effective_time,mirror_ratio,max_elongation) + if objective_mode == 'barrier': + print( + "Barrier proxy metrics: " + f"facE_al={metrics['facE_al']:.6g}, " + f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " + f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " + f"chaotic_inner={metrics['chaotic_trapped_inner']:.6f}, " + f"chaotic_outer={metrics['chaotic_trapped_outer']:.6f}, " + f"barrier_overlap={metrics['barrier_overlap']:.6f}, " + f"objective={metrics['objective']:.6f}" + ) + else: + print( + "SIMPLE proxy metrics: " + f"facE_al={metrics['facE_al']:.6g}, " + f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " + f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " + f"confined_trapped={metrics['trapped_confined_fraction']:.6f}, " + f"ideal={metrics['ideal_fraction']:.6f}, " + f"jpar={metrics['jpar_good_fraction']:.6f}, " + f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" + ) + output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),final_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan)) return metrics["objective"] - # return final_effective_time*final_loss_fraction optEP = make_optimizable(EPcostFunction, vmec) ###################################### try: @@ -373,12 +423,8 @@ def EPcostFunction(v: Vmec): pprint("Initial max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) except Exception as e: pprint(e) if MPI.COMM_WORLD.rank == 0: - initial_metrics = run_simple_metrics_for_vmec( - vmec, - nparticles_=nparticles, - tfinal_=tfinal, - nsamples_=nsamples, - ) + initial_metrics = run_metrics_for_vmec(vmec) + pprint("Initial objective:", initial_metrics["objective"]) pprint("Initial loss fraction:", initial_metrics["loss_fraction"]) ###################################### if QA_or_QH_or_QI == 'QA': qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=0) diff --git a/simple_barrier.py b/simple_barrier.py new file mode 100644 index 0000000..7039e06 --- /dev/null +++ b/simple_barrier.py @@ -0,0 +1,238 @@ +"""Barrier-overlap confinement proxy from SIMPLE fast classification. + +Ported from itpplasma/sensopt (benchmarks/cluster/cluster_eval.py, analyze.py). +Two trapped-only fast-classification runs (birth surface, barrier surface) +yield the mu-resolved barrier-breach fraction: the fraction of birth-chaotic +trapped particles whose magnetic moment lands in a mu region that is also +chaotic at the barrier surface. Lower is better; sensopt found this tracks +traced late loss far better than any single-surface chaotic fraction. + +class_parts.dat columns: idx, s, perp_inv, jpar, topology, fractal with codes +0=prompt-loss, 1=regular/ideal, 2=chaotic/non-ideal. +""" + +from __future__ import annotations + +import os +import shutil +import subprocess +import tempfile +from pathlib import Path + +import numpy as np + +CLASS_COL = {"jpar": 3, "topology": 4} + +A_TARGET = 1.704 +B_TARGET = 5.865 + +CLASSIFY_NAMELIST = """&config + netcdffile = 'wout.nc' + notrace_passing = 1 + ntestpart = {n} + trace_time = {ttime} + sbeg = {sbeg}d0 + num_surf = 1 + contr_pp = -1.0d10 + n_e = 2 + n_d = 4 + facE_al = {face} + npoiper = 100 + npoiper2 = 256 + ns_s = 5 + ns_tp = 5 + multharm = 7 + isw_field_type = 2 + integmode = 1 + relerr = 1d-13 + nturns = 8 + tcut = -1d0 + vmec_RZ_scale = {rz} + vmec_B_scale = {b} + class_plot = .True. + fast_class = .True. + swcoll = .False. + deterministic = .True. +/ +""" + + +def find_simple_x(explicit: str | os.PathLike | None = None) -> Path: + if explicit is not None: + path = Path(explicit) + if not path.exists(): + raise FileNotFoundError(path) + return path + env = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") + if env: + path = Path(env) + if not path.exists(): + raise FileNotFoundError(path) + return path + for candidate in ( + Path.home() / "code" / "SIMPLE" / "build" / "simple.x", + Path.home() / "bin" / "simple.x", + ): + if candidate.exists(): + return candidate + which = shutil.which("simple.x") + if which: + return Path(which) + raise FileNotFoundError( + "Could not locate SIMPLE executable. Set SIMPLE_X/SIMPLE_EXE or pass a path." + ) + + +def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: + """(vmec_RZ_scale, vmec_B_scale) putting this wout at the ARIES-CS point.""" + from scipy.io import netcdf_file + + with netcdf_file(str(wout_path), "r", mmap=False) as d: + a = float(d.variables["Aminor_p"][()]) + b = float(d.variables["volavgB"][()]) + return A_TARGET / a, B_TARGET / abs(b) + + +def chaotic_fraction(run: Path, col: int = 4) -> tuple[float, float, int]: + """Return (chaotic_trapped, chaotic_all, n_trapped) from class_parts.dat.""" + cp = np.loadtxt(run / "class_parts.dat", ndmin=2) + topo = cp[:, col].astype(int) + trapped = np.isin(topo, (1, 2)) + n_tr = int(trapped.sum()) + chaotic_trapped = float((topo == 2).sum() / n_tr) if n_tr else float("nan") + return chaotic_trapped, float((topo == 2).mean()), n_tr + + +def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> float: + """mu-resolved barrier-breach fraction (lower is better). + + The fraction of birth-surface particles that are chaotic at birth AND land + in a magnetic-moment region that is also chaotic at the barrier surface. + mu is class_parts column 2 (conserved along the orbit, so comparable across + surfaces); bins are taken on the mu range common to both surfaces. + """ + ci = np.loadtxt(inner / "class_parts.dat", ndmin=2) + co = np.loadtxt(outer / "class_parts.dat", ndmin=2) + mu_i, topo_i = ci[:, 2], ci[:, col].astype(int) + mu_o, topo_o = co[:, 2], co[:, col].astype(int) + tr_i, tr_o = np.isin(topo_i, (1, 2)), np.isin(topo_o, (1, 2)) + if tr_i.sum() == 0 or tr_o.sum() == 0: + return float("nan") + lo = max(mu_i[tr_i].min(), mu_o[tr_o].min()) + hi = min(mu_i[tr_i].max(), mu_o[tr_o].max()) + edges = np.linspace(lo, hi, nbins + 1) + n_inner = int(tr_i.sum()) + m = 0.0 + for a, b in zip(edges[:-1], edges[1:]): + ii = tr_i & (mu_i >= a) & (mu_i < b) + oo = tr_o & (mu_o >= a) & (mu_o < b) + if ii.sum() == 0 or oo.sum() == 0: + continue + p_birth_chaotic = (topo_i[ii] == 2).sum() / n_inner + f_barrier_breach = (topo_o[oo] == 2).sum() / oo.sum() + m += p_birth_chaotic * f_barrier_breach + return float(m) + + +def _fortran_d(value: float) -> str: + return f"{float(value):.16g}".replace("e", "d").replace("E", "d") + + +def run_classification( + wout_path: str | os.PathLike, + *, + sbeg: float, + ntestpart: int, + rz_scale: float, + b_scale: float, + facE_al: float = 1.0, + trace_time: float = 2.0e-2, + workdir: Path, + simple_executable: str | os.PathLike | None = None, + timeout_s: float = 3600.0, +) -> Path: + simple_x = find_simple_x(simple_executable) + workdir.mkdir(parents=True, exist_ok=True) + shutil.copyfile(wout_path, workdir / "wout.nc") + (workdir / "simple.in").write_text( + CLASSIFY_NAMELIST.format( + n=int(ntestpart), + ttime=_fortran_d(trace_time), + sbeg=sbeg, + face=_fortran_d(facE_al), + rz=_fortran_d(rz_scale), + b=_fortran_d(b_scale), + ) + ) + completed = subprocess.run( + [str(simple_x)], + cwd=str(workdir), + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + text=True, + timeout=timeout_s, + check=False, + ) + (workdir / "simple_stdout.txt").write_text(completed.stdout) + if completed.returncode != 0: + raise RuntimeError( + f"SIMPLE failed with exit code {completed.returncode}, " + f"see {workdir / 'simple_stdout.txt'}" + ) + if not (workdir / "class_parts.dat").exists(): + raise FileNotFoundError(workdir / "class_parts.dat") + return workdir + + +def barrier_metrics( + wout_path: str | os.PathLike, + *, + s_inner: float = 0.3, + s_outer: float = 0.6, + ntestpart: int = 3000, + rz_scale: float, + b_scale: float, + facE_al: float = 1.0, + trace_time: float = 2.0e-2, + classifier: str = "topology", + simple_executable: str | os.PathLike | None = None, + keep_workdir: bool = False, + timeout_s: float = 3600.0, +) -> dict: + col = CLASS_COL[classifier] + base = Path(tempfile.mkdtemp(prefix="barrier_")) + try: + runs = {} + for label, sbeg in (("inner", s_inner), ("outer", s_outer)): + runs[label] = run_classification( + wout_path, + sbeg=sbeg, + ntestpart=ntestpart, + rz_scale=rz_scale, + b_scale=b_scale, + facE_al=facE_al, + trace_time=trace_time, + workdir=base / label, + simple_executable=simple_executable, + timeout_s=timeout_s, + ) + overlap = barrier_overlap(runs["inner"], runs["outer"], col=col) + chaotic_in, _, n_trapped_in = chaotic_fraction(runs["inner"], col=col) + chaotic_out, _, n_trapped_out = chaotic_fraction(runs["outer"], col=col) + conf = np.loadtxt(runs["inner"] / "confined_fraction.dat", ndmin=2) + proxy_loss = float(1.0 - conf[-1, 1] - conf[-1, 2]) if conf.size else float("nan") + return { + "barrier_overlap": overlap, + "chaotic_trapped_inner": chaotic_in, + "chaotic_trapped_outer": chaotic_out, + "n_trapped_inner": n_trapped_in, + "n_trapped_outer": n_trapped_out, + "proxy_loss_inner": proxy_loss, + "vmec_RZ_scale": float(rz_scale), + "vmec_B_scale": float(b_scale), + "facE_al": float(facE_al), + "workdir": str(base) if keep_workdir else "", + } + finally: + if not keep_workdir: + shutil.rmtree(base, ignore_errors=True) diff --git a/test_simple_barrier.py b/test_simple_barrier.py new file mode 100644 index 0000000..44ed0d8 --- /dev/null +++ b/test_simple_barrier.py @@ -0,0 +1,65 @@ +#!/usr/bin/env python +"""Check barrier_overlap and chaotic_fraction against hand-computed values. + +Protects the optimization objective: a wrong port of the sensopt metric would +silently drive the optimizer toward something other than the validated +barrier-breach fraction. +""" +import tempfile +from pathlib import Path + +import numpy as np + +from simple_barrier import barrier_overlap, chaotic_fraction + + +def write_class_parts(directory: Path, mu: list, topology: list) -> Path: + rows = [ + [i + 1, 0.3, m, t, t, 0] + for i, (m, t) in enumerate(zip(mu, topology)) + ] + directory.mkdir(parents=True, exist_ok=True) + np.savetxt(directory / "class_parts.dat", np.array(rows, dtype=float)) + return directory + + +def main(): + with tempfile.TemporaryDirectory() as tmp: + base = Path(tmp) + # Inner (birth) surface: 8 trapped (codes 1/2) + 1 prompt-lost (0). + inner = write_class_parts( + base / "inner", + mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], + topology=[2, 1, 2, 1, 1, 2, 1, 1, 0], + ) + # Outer (barrier) surface: 6 trapped. + outer = write_class_parts( + base / "outer", + mu=[0.1, 0.3, 0.45, 0.55, 0.7, 0.9], + topology=[2, 1, 2, 1, 2, 1], + ) + + # nbins=2 on common mu range [0.1, 0.9]: edges 0.1 | 0.5 | 0.9, + # bin logic is a <= mu < b, so mu=0.9 falls outside the last bin. + # bin 1: inner topo [2,1,2,1] -> p_birth_chaotic = 2/8; + # outer topo [2,1,2] -> breach 2/3 + # bin 2: inner topo [1,2,1] -> p_birth_chaotic = 1/8; + # outer topo [1,2] -> breach 1/2 + expected = (2 / 8) * (2 / 3) + (1 / 8) * (1 / 2) + got = barrier_overlap(inner, outer, nbins=2) + assert abs(got - expected) < 1e-12, f"barrier_overlap {got} != {expected}" + + chaotic_trapped, chaotic_all, n_trapped = chaotic_fraction(inner) + assert n_trapped == 8 + assert abs(chaotic_trapped - 3 / 8) < 1e-12 + assert abs(chaotic_all - 3 / 9) < 1e-12 + + # No classified trapped particles on a surface -> NaN, not a crash. + dead = write_class_parts(base / "dead", mu=[0.2, 0.4], topology=[0, 0]) + assert np.isnan(barrier_overlap(inner, dead, nbins=2)) + + print("test_simple_barrier: all checks passed") + + +if __name__ == "__main__": + main() From eb831aa67184a0fc2a3cb2fffa4ffbea8b9cef4d Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 10 Jul 2026 00:47:31 +0200 Subject: [PATCH 023/112] Add SIMPLE vs NEAT loss comparison script --- scripts/compare_simple_neat.py | 209 +++++++++++++++++++++++++++++++++ 1 file changed, 209 insertions(+) create mode 100644 scripts/compare_simple_neat.py diff --git a/scripts/compare_simple_neat.py b/scripts/compare_simple_neat.py new file mode 100644 index 0000000..27a46d2 --- /dev/null +++ b/scripts/compare_simple_neat.py @@ -0,0 +1,209 @@ +#!/usr/bin/env python +"""Compare SIMPLE loss runs: direct simple.x namelist vs NEAT wrapper. + +Both runners trace the same deterministic alpha population from one starting +surface of the same wout file, so per-particle loss times are comparable +orbit by orbit. 'direct' uses the sensopt loss conventions (multharm=7, +ns_s=ns_tp=5, npoiper2=256, integmode=1, relerr=1e-13); 'neat' goes through +neat.fields.Simple + neat.tracing.ParticleEnsembleOrbit_Simple, either with +NEAT's default resolution (multharm=3, ns_s=ns_tp=3, npoiper2=128) or with +--matched resolution. Reports prompt/total loss fractions, the maximum +confined-fraction deviation, and per-particle loss-time agreement. + +Example: + .venv/bin/python scripts/compare_simple_neat.py \ + --wout ~/proj/proxima-simple-classification/data/wout_23_1900_fix_bdry.nc \ + --nparticles 128 --trace-time 1e-3 --matched +""" + +import argparse +import subprocess +import sys +import tempfile +from pathlib import Path + +import numpy as np + +sys.path.insert(0, str(Path(__file__).resolve().parents[1])) +import simple_barrier + +LOSS_NAMELIST = """&config + netcdffile = 'wout.nc' + notrace_passing = 0 + ntestpart = {n} + trace_time = {ttime} + ntimstep = {nsamples} + sbeg = {sbeg}d0 + num_surf = 1 + contr_pp = -1.0d10 + n_e = 2 + n_d = 4 + facE_al = {face} + npoiper = 100 + npoiper2 = 256 + ns_s = 5 + ns_tp = 5 + multharm = 7 + isw_field_type = 2 + integmode = 1 + relerr = 1d-13 + nturns = 8 + tcut = -1d0 + vmec_RZ_scale = {rz} + vmec_B_scale = {b} + fast_class = .False. + swcoll = .False. + deterministic = .True. +/ +""" + + +def run_direct(wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, timeout_s): + import shutil + + workdir.mkdir(parents=True, exist_ok=True) + shutil.copyfile(wout, workdir / "wout.nc") + (workdir / "simple.in").write_text( + LOSS_NAMELIST.format( + n=n, + ttime=f"{trace_time:.16g}".replace("e", "d"), + nsamples=nsamples, + sbeg=sbeg, + face=f"{face:.16g}".replace("e", "d"), + rz=f"{rz:.16g}".replace("e", "d"), + b=f"{b:.16g}".replace("e", "d"), + ) + ) + simple_x = simple_barrier.find_simple_x() + completed = subprocess.run( + [str(simple_x)], cwd=str(workdir), capture_output=True, text=True, + timeout=timeout_s, + ) + if completed.returncode != 0: + raise RuntimeError(f"simple.x failed:\n{completed.stdout}\n{completed.stderr}") + confined = np.loadtxt(workdir / "confined_fraction.dat", ndmin=2) + times_lost = np.loadtxt(workdir / "times_lost.dat", ndmin=2) + return { + "time": confined[:, 0], + "conf_pass": confined[:, 1], + "conf_trap": confined[:, 2], + "times_lost": times_lost[:, 1], + "trap_par": times_lost[:, 2], + } + + +def run_neat(wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s): + from neat.fields import Simple + from neat.tracing import ChargedParticleEnsemble, ParticleEnsembleOrbit_Simple + + field = Simple( + wout_filename=str(wout), + B_scale=b, + Aminor_scale=rz, + multharm=7 if matched else 3, + ns_s=5 if matched else 3, + ns_tp=5 if matched else 3, + simple_executable=str(simple_barrier.find_simple_x()), + ) + particles = ChargedParticleEnsemble(r_initial=sbeg) + orbits = ParticleEnsembleOrbit_Simple( + particles, + field, + tfinal=trace_time, + nsamples=nsamples, + nparticles=n, + notrace_passing=0, + npoiper=100, + npoiper2=256 if matched else 128, + nper=1000, + ) + return { + "time": orbits.time, + "conf_pass": orbits.confpart_pass, + "conf_trap": orbits.confpart_trap, + "times_lost": orbits.lost_times_of_particles, + "trap_par": None, + } + + +def loss_stats(run, trace_time, t_prompt): + loss = 1.0 - run["conf_pass"] - run["conf_trap"] + lost_mask = (run["times_lost"] > 0) & (run["times_lost"] < trace_time) + return { + "loss_total": float(loss[-1]), + "loss_prompt": float(np.interp(t_prompt, run["time"], loss)), + "n_lost": int(lost_mask.sum()), + "lost_mask": lost_mask, + } + + +def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--wout", required=True) + ap.add_argument("--sbeg", type=float, default=0.3) + ap.add_argument("--nparticles", type=int, default=128) + ap.add_argument("--trace-time", type=float, default=1e-3) + ap.add_argument("--nsamples", type=int, default=1000) + ap.add_argument("--t-prompt", type=float, default=1e-4) + ap.add_argument("--scale", choices=["reactor", "none"], default="reactor") + ap.add_argument("--face-al", type=float, default=1.0) + ap.add_argument("--matched", action="store_true", + help="run NEAT at the direct runner's resolution") + ap.add_argument("--timeout", type=float, default=3600.0) + ap.add_argument("--keep-workdir", action="store_true") + args = ap.parse_args() + + wout = Path(args.wout).expanduser() + if args.scale == "reactor": + rz, b = simple_barrier.reactor_scale(wout) + else: + rz, b = 1.0, 1.0 + print(f"wout={wout.name} sbeg={args.sbeg} n={args.nparticles} " + f"trace_time={args.trace_time:g}s rz_scale={rz:.4f} b_scale={b:.4f} " + f"neat_resolution={'matched' if args.matched else 'default'}") + + base = Path(tempfile.mkdtemp(prefix="compare_simple_neat_")) + direct = run_direct( + wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, + nsamples=args.nsamples, rz=rz, b=b, face=args.face_al, + workdir=base / "direct", timeout_s=args.timeout, + ) + neat = run_neat( + wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, + nsamples=args.nsamples, rz=rz, b=b, matched=args.matched, + timeout_s=args.timeout, + ) + + sd = loss_stats(direct, args.trace_time, args.t_prompt) + sn = loss_stats(neat, args.trace_time, args.t_prompt) + + print(f"{'':14s} {'direct':>10s} {'neat':>10s}") + for key in ("loss_total", "loss_prompt", "n_lost"): + print(f"{key:14s} {sd[key]:10.4f} {sn[key]:10.4f}") + + loss_d = 1.0 - direct["conf_pass"] - direct["conf_trap"] + loss_n = np.interp(direct["time"], neat["time"], 1.0 - neat["conf_pass"] - neat["conf_trap"]) + print(f"max |loss_direct(t) - loss_neat(t)| = {np.max(np.abs(loss_d - loss_n)):.4g}") + + if len(direct["times_lost"]) == len(neat["times_lost"]): + agree = sd["lost_mask"] == sn["lost_mask"] + both_lost = sd["lost_mask"] & sn["lost_mask"] + print(f"per-particle lost/confined agreement: {agree.sum()}/{len(agree)}") + if both_lost.sum(): + dt = np.abs(direct["times_lost"][both_lost] - neat["times_lost"][both_lost]) + print(f"loss-time deltas among both-lost: median {np.median(dt):.3g}s, " + f"max {np.max(dt):.3g}s (n={both_lost.sum()})") + else: + print("particle counts differ; skipping per-particle comparison") + + if args.keep_workdir: + print("direct workdir:", base / "direct") + else: + import shutil + + shutil.rmtree(base, ignore_errors=True) + + +if __name__ == "__main__": + main() From aa96246a9ad9d4265b048c3660659d7456a3a60f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 10 Jul 2026 00:55:37 +0200 Subject: [PATCH 024/112] Add editable VMEC2000 dependency --- pyproject.toml | 2 ++ uv.lock | 13 +++++++++++++ 2 files changed, 15 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 9cd7c2c..97a9e0e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,6 +13,7 @@ dependencies = [ "booz-xform", "netcdf4", "pysimple", + "vmec", ] [tool.uv] @@ -20,3 +21,4 @@ package = false [tool.uv.sources] pysimple = { path = "../SIMPLE", editable = true } +vmec = { path = "../VMEC2000", editable = true } diff --git a/uv.lock b/uv.lock index a702fe2..655a713 100644 --- a/uv.lock +++ b/uv.lock @@ -205,6 +205,7 @@ dependencies = [ { name = "scipy", version = "1.17.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" }, { name = "scipy", version = "1.18.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" }, { name = "simsopt" }, + { name = "vmec" }, ] [package.metadata] @@ -218,6 +219,7 @@ requires-dist = [ { name = "pysimple", editable = "../SIMPLE" }, { name = "scipy" }, { name = "simsopt" }, + { name = "vmec", editable = "../VMEC2000" }, ] [[package]] @@ -1247,6 +1249,17 @@ wheels = [ { url = "https://files.pythonhosted.org/packages/ce/e4/dccd7f47c4b64213ac01ef921a1337ee6e30e8c6466046018326977efd95/tzdata-2026.2-py2.py3-none-any.whl", hash = "sha256:bbe9af844f658da81a5f95019480da3a89415801f6cc966806612cc7169bffe7", size = 349321, upload-time = "2026-04-24T15:22:05.876Z" }, ] +[[package]] +name = "vmec" +version = "0.0.6" +source = { editable = "../VMEC2000" } +dependencies = [ + { name = "f90wrap" }, +] + +[package.metadata] +requires-dist = [{ name = "f90wrap" }] + [[package]] name = "wrapt" version = "2.2.2" From 733af0bd025731cb5aaf217f170443c8a889ed92 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 10 Jul 2026 01:15:53 +0200 Subject: [PATCH 025/112] Treat times_lost at trace_time as confined in comparison --- scripts/compare_simple_neat.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/scripts/compare_simple_neat.py b/scripts/compare_simple_neat.py index 27a46d2..45c3b74 100644 --- a/scripts/compare_simple_neat.py +++ b/scripts/compare_simple_neat.py @@ -128,7 +128,8 @@ def run_neat(wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s): def loss_stats(run, trace_time, t_prompt): loss = 1.0 - run["conf_pass"] - run["conf_trap"] - lost_mask = (run["times_lost"] > 0) & (run["times_lost"] < trace_time) + # SIMPLE writes times_lost = trace_time (to roundoff) for confined particles. + lost_mask = (run["times_lost"] > 0) & (run["times_lost"] < trace_time * (1.0 - 1e-6)) return { "loss_total": float(loss[-1]), "loss_prompt": float(np.interp(t_prompt, run["time"], loss)), From 3011957fdf0eb447c0de118ebeb5a1afdfe3f07c Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 01:21:21 +0200 Subject: [PATCH 026/112] Enforce reactor-scale classifier objectives --- main.py | 86 ++++++++++++------------------------------ simple_barrier.py | 33 +++++++++------- test_simple_barrier.py | 29 +++++++++----- 3 files changed, 64 insertions(+), 84 deletions(-) diff --git a/main.py b/main.py index cc92d91..f4cad2e 100644 --- a/main.py +++ b/main.py @@ -42,13 +42,18 @@ def pprint(*args, **kwargs): objective_mode = os.environ.get("EP_OPT_OBJECTIVE", "barrier") # barrier | neat if objective_mode not in ("barrier", "neat"): raise ValueError(f"EP_OPT_OBJECTIVE must be 'barrier' or 'neat', got {objective_mode}") +if os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1": + raise ValueError( + "EP_OPT_SCALE_MODEL is not supported: evaluate 3.5 MeV alphas on the " + "reactor-scaled equilibrium" + ) +if float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) != 1.0: + raise ValueError("EP_OPT_FAC_E_AL must be 1 for 3.5 MeV alpha evaluation") weight_optEP = 100.0 weight_opt_Mirror = 100.0 weight_opt_Elongation = 10.0 weight_opt_well = 0.1 -redux_B = 1.5 # Use ARIES-CS magnetic field reduced by this factor -redux_Aminor = 1.5 # Use ARIES-CS minor radius reduced by this factor if QA_or_QH_or_QI == 'QA': aspect_ratio_target = 6 elif QA_or_QH_or_QI == 'QH': aspect_ratio_target = 7 elif QA_or_QH_or_QI == 'QI': aspect_ratio_target = 8 @@ -161,9 +166,9 @@ def pprint(*args, **kwargs): vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" surf = vmec.boundary ###################################### -def output_dofs_to_csv(dofs,mean_iota,aspect,loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan): - keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap']]) - values=np.concatenate([dofs,[mean_iota],[aspect],[loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap]]) +def output_dofs_to_csv(dofs,mean_iota,aspect,classification_loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan): + keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['classification_loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap']]) + values=np.concatenate([dofs,[mean_iota],[aspect],[classification_loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap]]) dictionary = dict(zip(keys, values)) df = pd.DataFrame(data=[dictionary]) if not os.path.exists(output_path_parameters): pd.DataFrame(columns=df.columns).to_csv(output_path_parameters, index=False) @@ -189,40 +194,9 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns simple_executable = str(candidate) break - # Reactor-size mapping knobs. Default behavior scales VMEC geometry/B into a target - # machine, keeping alpha energy fixed at 3.5 MeV. - # - # For "scale model" experiments, keep the *small* VMEC equilibrium (B, size) as-is, - # and instead scale down alpha energy (via SIMPLE's facE_al) to match the same - # dimensionless Larmor radius rho/a one would get from the reactor-size mapping. - # - # SIMPLE uses E_alpha = 3.5d6 / facE_al (eV), so increasing facE_al reduces energy. - scale_model = os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1" base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) - - # Some VMEC runs may not converge early in optimization; guard access to wout fields. - b0 = getattr(v.wout, "b0", None) - aminor_p = getattr(v.wout, "Aminor_p", None) - if b0 is None or aminor_p is None: - raise RuntimeError( - "VMEC output missing b0/Aminor_p (likely non-converged equilibrium); " - f"b0={b0}, Aminor_p={aminor_p}" - ) - - B_scale_target = 5.7 / float(b0) / redux_B - Aminor_scale_target = 1.7 / float(aminor_p) / redux_Aminor - - if scale_model: - B_scale = 1.0 - Aminor_scale = 1.0 - # Match rho/a from the reactor-size mapping: - # rho/a ∝ sqrt(E)/(B*a), so to undo (B_scale_target, Aminor_scale_target), - # scale energy by 1/(B_scale_target*Aminor_scale_target)^2. - facE_al = base_facE_al * (B_scale_target * Aminor_scale_target) ** 2 - else: - B_scale = float(B_scale_target) - Aminor_scale = float(Aminor_scale_target) - facE_al = base_facE_al + Aminor_scale, B_scale = simple_barrier.reactor_scale(v.output_file) + facE_al = base_facE_al # Generate a trapped-focused starting distribution: # SIMPLE's default pitch sampling can yield mostly passing particles for some equilibria. @@ -319,7 +293,7 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns objective = 1.0 - float(result.score) return { - "loss_fraction": loss_fraction, + "classification_loss_fraction": loss_fraction, "effective_time": effective_time, "vmec_B_scale": float(B_scale), "vmec_RZ_scale": float(Aminor_scale), @@ -333,17 +307,9 @@ def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, ns def run_barrier_metrics_for_vmec(v: Vmec, *, ntestpart_: int, trace_time_: float): - scale_model = os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1" base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) - rz_target, b_target = simple_barrier.reactor_scale(v.output_file) - if scale_model: - # Keep the small equilibrium; match the reactor-mapping rho/a via alpha - # energy: rho/a ~ sqrt(E)/(B*a), and SIMPLE uses E = 3.5 MeV / facE_al. - rz_scale, b_scale = 1.0, 1.0 - facE_al = base_facE_al * (b_target * rz_target) ** 2 - else: - rz_scale, b_scale = rz_target, b_target - facE_al = base_facE_al + rz_scale, b_scale = simple_barrier.reactor_scale(v.output_file) + facE_al = base_facE_al metrics = simple_barrier.barrier_metrics( v.output_file, s_inner=s_initial, @@ -358,7 +324,7 @@ def run_barrier_metrics_for_vmec(v: Vmec, *, ntestpart_: int, trace_time_: float if not np.isfinite(metrics["barrier_overlap"]): raise RuntimeError("barrier_overlap is NaN: no classified trapped particles on a surface") metrics["objective"] = float(metrics["barrier_overlap"]) - metrics["loss_fraction"] = metrics["proxy_loss_inner"] + metrics["classification_loss_fraction"] = metrics["proxy_loss_inner"] metrics["effective_time"] = float("nan") return metrics @@ -380,12 +346,12 @@ def EPcostFunction(v: Vmec): except Exception as e: print(f"SIMPLE metrics failed: {e}") return 1e3 - final_loss_fraction = metrics["loss_fraction"] + classification_loss_fraction = metrics["classification_loss_fraction"] final_effective_time = metrics["effective_time"] mirror_ratio = MirrorRatioPen(v=v, output_mirror=True) max_elongation = MaxElongationPen(vmec=v, return_elongation=True) - print(f'Loss = {(100*final_loss_fraction):1f}% with ' - # + f'eff time = {final_effective_time:1f} (J={(final_effective_time*final_loss_fraction):1f}) and ' + print(f'Classification loss = {(100*classification_loss_fraction):1f}% with ' + # + f'eff time = {final_effective_time:1f} and ' # + 'dofs = {v.x}, mean_iota={v.mean_iota()} and ' + f'mirror ratio={mirror_ratio:1f}, max elongation={max_elongation:1f} and ' + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') @@ -411,7 +377,7 @@ def EPcostFunction(v: Vmec): f"jpar={metrics['jpar_good_fraction']:.6f}, " f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" ) - output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),final_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan)) + output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),classification_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan)) return metrics["objective"] optEP = make_optimizable(EPcostFunction, vmec) ###################################### @@ -425,7 +391,7 @@ def EPcostFunction(v: Vmec): if MPI.COMM_WORLD.rank == 0: initial_metrics = run_metrics_for_vmec(vmec) pprint("Initial objective:", initial_metrics["objective"]) - pprint("Initial loss fraction:", initial_metrics["loss_fraction"]) + pprint("Initial classification loss fraction:", initial_metrics["classification_loss_fraction"]) ###################################### if QA_or_QH_or_QI == 'QA': qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=0) else: qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=-1) @@ -513,13 +479,9 @@ def fun(dofss): pprint("Final mirror ratio:", MirrorRatioPen(v=vmec, output_mirror=True)) pprint("Final max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) pprint("Quasisymmetry objective after optimization:", qs.total()) - final_metrics = run_simple_metrics_for_vmec( - vmec, - nparticles_=nparticles, - tfinal_=tfinal, - nsamples_=nsamples, - ) - pprint("Final loss fraction:", final_metrics["loss_fraction"]) + final_metrics = run_metrics_for_vmec(vmec) + pprint("Final objective:", final_metrics["objective"]) + pprint("Final classification loss fraction:", final_metrics["classification_loss_fraction"]) pprint("Total objective after optimization:", prob.objective()) except Exception as e: pprint(e) ###################################### diff --git a/simple_barrier.py b/simple_barrier.py index 7039e06..156944e 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -93,13 +93,21 @@ def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: return A_TARGET / a, B_TARGET / abs(b) -def chaotic_fraction(run: Path, col: int = 4) -> tuple[float, float, int]: - """Return (chaotic_trapped, chaotic_all, n_trapped) from class_parts.dat.""" +def load_classification(run: Path, col: int) -> tuple[np.ndarray, np.ndarray, np.ndarray]: cp = np.loadtxt(run / "class_parts.dat", ndmin=2) - topo = cp[:, col].astype(int) - trapped = np.isin(topo, (1, 2)) + particles = np.loadtxt(run / "times_lost.dat", ndmin=2) + if cp.shape[0] != particles.shape[0]: + raise ValueError(f"classification particle count mismatch in {run}") + if not np.array_equal(cp[:, 0].astype(int), particles[:, 0].astype(int)): + raise ValueError(f"classification particle indices mismatch in {run}") + return cp[:, 2], cp[:, col].astype(int), particles[:, 2] >= 0.0 + + +def chaotic_fraction(run: Path, col: int = 4) -> tuple[float, float, int]: + """Return (chaotic_trapped, chaotic_all, n_trapped).""" + _, topo, trapped = load_classification(run, col) n_tr = int(trapped.sum()) - chaotic_trapped = float((topo == 2).sum() / n_tr) if n_tr else float("nan") + chaotic_trapped = float((topo[trapped] == 2).sum() / n_tr) if n_tr else float("nan") return chaotic_trapped, float((topo == 2).mean()), n_tr @@ -111,11 +119,8 @@ def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> mu is class_parts column 2 (conserved along the orbit, so comparable across surfaces); bins are taken on the mu range common to both surfaces. """ - ci = np.loadtxt(inner / "class_parts.dat", ndmin=2) - co = np.loadtxt(outer / "class_parts.dat", ndmin=2) - mu_i, topo_i = ci[:, 2], ci[:, col].astype(int) - mu_o, topo_o = co[:, 2], co[:, col].astype(int) - tr_i, tr_o = np.isin(topo_i, (1, 2)), np.isin(topo_o, (1, 2)) + mu_i, topo_i, tr_i = load_classification(inner, col) + mu_o, topo_o, tr_o = load_classification(outer, col) if tr_i.sum() == 0 or tr_o.sum() == 0: return float("nan") lo = max(mu_i[tr_i].min(), mu_o[tr_o].min()) @@ -123,9 +128,11 @@ def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> edges = np.linspace(lo, hi, nbins + 1) n_inner = int(tr_i.sum()) m = 0.0 - for a, b in zip(edges[:-1], edges[1:]): - ii = tr_i & (mu_i >= a) & (mu_i < b) - oo = tr_o & (mu_o >= a) & (mu_o < b) + for index, (a, b) in enumerate(zip(edges[:-1], edges[1:])): + upper_i = mu_i <= b if index == nbins - 1 else mu_i < b + upper_o = mu_o <= b if index == nbins - 1 else mu_o < b + ii = tr_i & (mu_i >= a) & upper_i + oo = tr_o & (mu_o >= a) & upper_o if ii.sum() == 0 or oo.sum() == 0: continue p_birth_chaotic = (topo_i[ii] == 2).sum() / n_inner diff --git a/test_simple_barrier.py b/test_simple_barrier.py index 44ed0d8..48c80f9 100644 --- a/test_simple_barrier.py +++ b/test_simple_barrier.py @@ -13,24 +13,34 @@ from simple_barrier import barrier_overlap, chaotic_fraction -def write_class_parts(directory: Path, mu: list, topology: list) -> Path: +def write_class_parts( + directory: Path, mu: list, topology: list, trap_par: list | None = None +) -> Path: rows = [ [i + 1, 0.3, m, t, t, 0] for i, (m, t) in enumerate(zip(mu, topology)) ] + if trap_par is None: + trap_par = [1.0] * len(rows) directory.mkdir(parents=True, exist_ok=True) np.savetxt(directory / "class_parts.dat", np.array(rows, dtype=float)) + particles = np.zeros((len(rows), 3)) + particles[:, 0] = np.arange(1, len(rows) + 1) + particles[:, 1] = -1.0 + particles[:, 2] = trap_par + np.savetxt(directory / "times_lost.dat", particles) return directory def main(): with tempfile.TemporaryDirectory() as tmp: base = Path(tmp) - # Inner (birth) surface: 8 trapped (codes 1/2) + 1 prompt-lost (0). + # Inner surface: 8 trapped plus one forced-regular passing particle. inner = write_class_parts( base / "inner", mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], - topology=[2, 1, 2, 1, 1, 2, 1, 1, 0], + topology=[2, 1, 2, 1, 1, 2, 1, 1, 1], + trap_par=[1, 1, 1, 1, 1, 1, 1, 1, -1], ) # Outer (barrier) surface: 6 trapped. outer = write_class_parts( @@ -39,13 +49,12 @@ def main(): topology=[2, 1, 2, 1, 2, 1], ) - # nbins=2 on common mu range [0.1, 0.9]: edges 0.1 | 0.5 | 0.9, - # bin logic is a <= mu < b, so mu=0.9 falls outside the last bin. + # nbins=2 on common mu range [0.1, 0.9]: edges 0.1 | 0.5 | 0.9. # bin 1: inner topo [2,1,2,1] -> p_birth_chaotic = 2/8; # outer topo [2,1,2] -> breach 2/3 - # bin 2: inner topo [1,2,1] -> p_birth_chaotic = 1/8; - # outer topo [1,2] -> breach 1/2 - expected = (2 / 8) * (2 / 3) + (1 / 8) * (1 / 2) + # bin 2: inner topo [1,2,1,1] -> p_birth_chaotic = 1/8; + # outer topo [1,2,1] -> breach 1/3 + expected = (2 / 8) * (2 / 3) + (1 / 8) * (1 / 3) got = barrier_overlap(inner, outer, nbins=2) assert abs(got - expected) < 1e-12, f"barrier_overlap {got} != {expected}" @@ -55,7 +64,9 @@ def main(): assert abs(chaotic_all - 3 / 9) < 1e-12 # No classified trapped particles on a surface -> NaN, not a crash. - dead = write_class_parts(base / "dead", mu=[0.2, 0.4], topology=[0, 0]) + dead = write_class_parts( + base / "dead", mu=[0.2, 0.4], topology=[1, 1], trap_par=[-1, -1] + ) assert np.isnan(barrier_overlap(inner, dead, nbins=2)) print("test_simple_barrier: all checks passed") From 4499790d5b00d31a6e4ac4ec713c340d6b501c91 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 02:01:36 +0200 Subject: [PATCH 027/112] Add reactor proxy calibration pipeline --- Alan_objectives.py | 6 +- reactor_proxy_calibration.py | 489 ++++++++++++++++++++++++++++++ simple_barrier.py | 190 +++++++++++- test_reactor_proxy_calibration.py | 58 ++++ test_simple_barrier.py | 26 +- 5 files changed, 752 insertions(+), 17 deletions(-) create mode 100644 reactor_proxy_calibration.py create mode 100644 test_reactor_proxy_calibration.py diff --git a/Alan_objectives.py b/Alan_objectives.py index 62b8c7e..ccbb4ac 100644 --- a/Alan_objectives.py +++ b/Alan_objectives.py @@ -225,9 +225,9 @@ def FindBoundary(theta,phi): # Fit an ellipse to this cross-section shape perim_resid = lambda a : perim - (4*a*ellipe(1 - ( A / (np.pi * a**2 ) )**2)) if iphi == 0: - a1 = fsolve(perim_resid, 1) + a1 = float(np.asarray(fsolve(perim_resid, 1)).item()) else: - a1 = fsolve(perim_resid, a1) + a1 = float(np.asarray(fsolve(perim_resid, a1)).item()) a2 = A / (np.pi * a1) if a1 > a2: maj = a1 @@ -275,4 +275,4 @@ def MirrorRatioPen(v, mirror_threshold=0.20, output_mirror=False): # print("Mirror =",m) pen = np.max([0,m-mirror_threshold]) if output_mirror: return m - else: return pen \ No newline at end of file + else: return pen diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py new file mode 100644 index 0000000..f3ded9e --- /dev/null +++ b/reactor_proxy_calibration.py @@ -0,0 +1,489 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +import os +import shutil +import subprocess +import tempfile +from pathlib import Path + +import numpy as np + +import simple_barrier + + +SURFACES = (0.3, 0.6) +DESC_SETTINGS = { + "Y_B": 32, + "num_transit": 1, + "num_well": 15, + "num_quad": 8, + "num_pitch": 5, +} +GEOMETRY_KEYS = ( + "aspect", + "mean_iota", + "vacuum_well", + "mirror_ratio", + "max_elongation", + "qa_residual", +) + + +def write_json(path: Path, data) -> None: + path.write_text( + json.dumps(data, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def require_finite(values, label: str) -> np.ndarray: + array = np.asarray(values, dtype=float) + if not np.all(np.isfinite(array)): + raise ValueError(f"non-finite {label}") + return array + + +def free_boundary(vmec, max_mode: int) -> tuple[np.ndarray, list[str]]: + surface = vmec.boundary + surface.fix_all() + surface.fixed_range( + mmin=0, + mmax=max_mode, + nmin=-max_mode, + nmax=max_mode, + fixed=False, + ) + surface.fix("rc(0,0)") + return np.asarray(surface.x, dtype=float).copy(), list(surface.dof_names) + + +def geometry_metrics(vmec) -> dict[str, float | int]: + from Alan_objectives import MaxElongationPen, MirrorRatioPen + from simsopt.mhd import QuasisymmetryRatioResidual + + qs = QuasisymmetryRatioResidual( + vmec, + np.arange(0.0, 1.01, 0.1), + helicity_m=1, + helicity_n=0, + ) + metrics = { + "aspect": float(vmec.aspect()), + "mean_iota": float(vmec.mean_iota()), + "vacuum_well": float(vmec.vacuum_well()), + "mirror_ratio": float(MirrorRatioPen(v=vmec, output_mirror=True)), + "max_elongation": float( + MaxElongationPen(vmec=vmec, return_elongation=True) + ), + "qa_residual": float(qs.total()), + "ier_flag": int(vmec.wout.ier_flag), + } + require_finite([metrics[key] for key in GEOMETRY_KEYS], "geometry metrics") + return metrics + + +def geometry_constraints( + metadata: dict, base: dict, args: argparse.Namespace +) -> dict: + require_finite([metadata[key] for key in GEOMETRY_KEYS], "candidate geometry") + require_finite([base[key] for key in GEOMETRY_KEYS], "base geometry") + deltas = { + "aspect_relative": abs(metadata["aspect"] - base["aspect"]) + / abs(base["aspect"]), + "mean_iota_absolute": abs(metadata["mean_iota"] - base["mean_iota"]), + "qa_increase": metadata["qa_residual"] - base["qa_residual"], + "mirror_increase": metadata["mirror_ratio"] - base["mirror_ratio"], + "elongation_increase": metadata["max_elongation"] + - base["max_elongation"], + } + limits = { + "aspect_relative": args.max_aspect_relative, + "mean_iota_absolute": args.max_iota_change, + "qa_increase": args.max_qa_increase, + "mirror_increase": args.max_mirror_increase, + "elongation_increase": args.max_elongation_increase, + } + checks = {key: deltas[key] <= limits[key] for key in limits} + return { + "feasible": bool(all(checks.values())), + "checks": checks, + "deltas": deltas, + "limits": limits, + } + + +def archive_difference(first: Path, second: Path) -> float: + from scipy.io import netcdf_file + + maximum = 0.0 + with netcdf_file(str(first), "r", mmap=False) as left: + with netcdf_file(str(second), "r", mmap=False) as right: + for name in ("rmnc", "zmns", "lmns", "bmnc"): + a = np.asarray(left.variables[name][:]) + b = np.asarray(right.variables[name][:]) + if a.shape != b.shape: + return float("inf") + maximum = max(maximum, float(np.max(np.abs(a - b)))) + return maximum + + +def candidate_specs( + dimension: int, directions: int, amplitude: float, seed: int +) -> list[tuple[str, np.ndarray, int, int]]: + if dimension <= 0 or directions <= 0 or amplitude <= 0.0: + raise ValueError("dimension, directions, and amplitude must be positive") + rng = np.random.default_rng(seed) + specs = [("base", np.zeros(dimension), -1, 0)] + for index in range(directions): + direction = rng.normal(size=dimension) + direction /= np.linalg.norm(direction) + specs.extend( + ( + (f"d{index:02d}_minus", -amplitude * direction, index, -1), + (f"d{index:02d}_plus", amplitude * direction, index, 1), + ) + ) + return specs + + +def generate(args: argparse.Namespace) -> None: + from simsopt.mhd import Vmec + + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + with tempfile.TemporaryDirectory(prefix="reactor_proxy_vmec_") as tmp: + work = Path(tmp) + input_path = work / "input.calibration" + shutil.copyfile(args.input, input_path) + previous = Path.cwd() + os.chdir(work) + try: + vmec = Vmec(input_path.name, verbose=False) + vmec.keep_all_files = True + initial, names = free_boundary(vmec, args.max_mode) + vmec.run() + minor_radius = float(vmec.wout.Aminor_p) + scale = args.amplitude * minor_radius + specs = candidate_specs(len(initial), args.directions, scale, args.seed) + manifest = [] + for name, perturbation, direction, sign in specs: + vmec.boundary.x = initial + perturbation + vmec.run() + if int(vmec.wout.ier_flag) != 0: + raise RuntimeError(f"VMEC failed for {name}: ier_flag={vmec.wout.ier_flag}") + case = output / name + case.mkdir() + generated_wout = Path(vmec.output_file) + target_wout = case / "wout.nc" + if name == "base": + difference = archive_difference(args.base_wout, generated_wout) + if difference > args.archive_tolerance: + raise RuntimeError( + f"base rerun differs from archive by {difference:.3e}" + ) + shutil.copyfile(args.base_wout, target_wout) + else: + difference = None + shutil.copyfile(generated_wout, target_wout) + vmec.write_input(str(case / "input.vmec")) + np.save(case / "perturbation.npy", perturbation) + metadata = { + "case": name, + "direction": direction, + "sign": sign, + "amplitude_over_a": float( + np.linalg.norm(perturbation) / minor_radius + ), + "max_mode": args.max_mode, + "generation_seed": args.seed, + "dof_names": names, + "perturbation": perturbation.tolist(), + "archive_rerun_max_difference": difference, + "wout_sha256": simple_barrier.file_sha256(target_wout), + **geometry_metrics(vmec), + } + write_json(case / "metadata.json", metadata) + manifest.append(metadata) + finally: + os.chdir(previous) + write_json(output / "manifest.json", manifest) + + +def desc_worker(args: argparse.Namespace) -> None: + import desc + from desc.grid import LinearGrid + from desc.objectives import EffectiveRipple, GammaC + from desc.vmec import VMECIO + + equilibrium = VMECIO.load(args.wout, profile="iota") + grid = LinearGrid( + rho=np.sqrt(SURFACES), + M=equilibrium.M_grid, + N=equilibrium.N_grid, + NFP=equilibrium.NFP, + sym=True, + ) + objective_type = {"gamma_c": GammaC, "effective_ripple": EffectiveRipple}[ + args.metric + ] + objective = objective_type( + equilibrium, + grid=grid, + use_bounce1d=True, + **DESC_SETTINGS, + ) + objective.build(use_jit=False, verbose=0) + values = np.asarray(objective.compute(equilibrium.params_dict), dtype=float) + if values.shape != (2,) or not np.all(np.isfinite(values)): + raise ValueError(f"unexpected {args.metric} output {values}") + source = Path(desc.__file__).resolve().parents[1] + commit = subprocess.run( + ["git", "-C", str(source), "rev-parse", "HEAD"], + check=True, + capture_output=True, + text=True, + ).stdout.strip() + print( + json.dumps( + {"values": values.tolist(), "version": desc.__version__, "commit": commit} + ) + ) + + +def desc_metric(metric: str, wout: Path, python: Path) -> dict: + completed = subprocess.run( + [ + str(python), + str(Path(__file__).resolve()), + "desc-worker", + "--metric", + metric, + "--wout", + str(wout), + ], + check=True, + capture_output=True, + text=True, + ) + return json.loads(completed.stdout.strip()) + + +def evaluate(args: argparse.Namespace) -> None: + candidate = args.candidate.resolve() + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + wout = candidate / "wout.nc" + metadata = json.loads((candidate / "metadata.json").read_text()) + wout_hash = simple_barrier.file_sha256(wout) + if wout_hash != metadata["wout_sha256"]: + raise ValueError(f"candidate equilibrium checksum mismatch in {candidate}") + base_metadata = json.loads((candidate.parent / "base" / "metadata.json").read_text()) + constraints = geometry_constraints(metadata, base_metadata, args) + if not constraints["feasible"]: + write_json( + output / "result.json", + { + "case": candidate.name, + "status": "rejected_geometry", + "candidate_wout_sha256": wout_hash, + "candidate_metadata": metadata, + "geometry_constraints": constraints, + }, + ) + return + binary_hash = simple_barrier.file_sha256(args.simple_executable) + if binary_hash != args.simple_sha256: + raise ValueError( + f"unexpected SIMPLE executable hash {binary_hash}; " + f"expected {args.simple_sha256}" + ) + rz_scale, b_scale = simple_barrier.reactor_scale(wout) + barrier = simple_barrier.barrier_metrics( + wout, + s_inner=0.3, + s_outer=0.6, + ntestpart=args.class_particles, + rz_scale=rz_scale, + b_scale=b_scale, + facE_al=1.0, + trace_time=2.0e-2, + seed=12345, + classifier="topology", + simple_executable=args.simple_executable, + keep_workdir=True, + timeout_s=args.timeout, + ) + direct = simple_barrier.direct_loss_metrics( + wout, + ntestpart=args.direct_particles, + expected_simple_sha256=args.simple_sha256, + simple_executable=args.simple_executable, + keep_workdir=True, + timeout_s=args.timeout, + ) + class_workdir = Path(str(barrier.pop("workdir"))) + direct_workdir = Path(str(direct.pop("workdir"))) + shutil.move(str(class_workdir), output / "classification") + shutil.move(str(direct_workdir), output / "direct") + gamma_c = desc_metric("gamma_c", wout, args.desc_python) + effective_ripple = desc_metric("effective_ripple", wout, args.desc_python) + if gamma_c["commit"] != effective_ripple["commit"]: + raise RuntimeError("DESC source changed during candidate evaluation") + for name, values in ( + ("gamma_c", gamma_c["values"]), + ("effective_ripple", effective_ripple["values"]), + ): + if np.asarray(values).shape != (2,): + raise ValueError(f"unexpected {name} output shape") + require_finite(values, name) + require_finite( + [ + barrier["barrier_overlap_jpar"], + barrier["barrier_overlap_topology"], + direct["prompt_loss"], + direct["late_loss"], + direct["total_loss"], + ], + "orbit metrics", + ) + for key in ( + "n_trapped_inner_jpar", + "n_trapped_outer_jpar", + "n_trapped_inner_topology", + "n_trapped_outer_topology", + ): + if int(barrier[key]) <= 0: + raise ValueError(f"invalid trapped-particle count {key}={barrier[key]}") + if direct["total_count"] != direct["prompt_count"] + direct["late_count"]: + raise ValueError("direct loss windows do not partition total loss") + result = { + "case": candidate.name, + "status": "accepted", + "candidate_wout_sha256": wout_hash, + "simple_sha256": binary_hash, + "candidate_metadata": metadata, + "geometry_constraints": constraints, + "barrier": barrier, + "direct": direct, + "gamma_c": dict(zip(("s03", "s06"), gamma_c["values"])), + "effective_ripple": dict( + zip(("s03", "s06"), effective_ripple["values"]) + ), + "desc_settings": DESC_SETTINGS, + "desc_version": gamma_c["version"], + "desc_commit": gamma_c["commit"], + "desc_python": str(args.desc_python), + } + write_json(output / "result.json", result) + + +def prepare_slurm(args: argparse.Namespace) -> None: + if args.max_concurrent < 1: + raise ValueError("max_concurrent must be positive") + if args.class_particles < 1 or args.direct_particles < 1: + raise ValueError("particle counts must be positive") + candidate_root = args.candidates.resolve() + cases = sorted(path.name for path in candidate_root.iterdir() if path.is_dir()) + if not cases: + raise ValueError(f"no candidate directories in {candidate_root}") + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + (output / "logs").mkdir() + remote = Path(args.remote_root) + rows = [ + "\t".join( + ( + name, + str(remote / "candidates" / name), + str(remote / "results" / name), + ) + ) + for name in cases + ] + (output / "manifest.tsv").write_text("\n".join(rows) + "\n") + sbatch = f"""#!/bin/bash +#SBATCH --job-name=alpha-calibrate +#SBATCH --partition=compute +#SBATCH --nodes=1 +#SBATCH --cpus-per-task=56 +#SBATCH --time={args.walltime} +#SBATCH --array=1-{len(rows)}%{args.max_concurrent} +#SBATCH --chdir={remote} +#SBATCH --output={remote}/logs/%A_%a.out +set -euo pipefail +export OMP_NUM_THREADS=${{SLURM_CPUS_PER_TASK}} +line=$(sed -n "${{SLURM_ARRAY_TASK_ID}}p" {remote}/manifest.tsv) +IFS=$'\t' read -r name candidate result <<< "$line" +{args.python} {remote}/code/reactor_proxy_calibration.py evaluate \\ + --candidate "$candidate" \\ + --out "$result" \\ + --simple-executable {args.simple_executable} \\ + --simple-sha256 {args.simple_sha256} \\ + --desc-python {args.python} \\ + --class-particles {args.class_particles} \\ + --direct-particles {args.direct_particles} +""" + (output / "run_calibration.sbatch").write_text(sbatch) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + commands = root.add_subparsers(dest="command", required=True) + generate_parser = commands.add_parser("generate") + generate_parser.add_argument("--input", type=Path, required=True) + generate_parser.add_argument("--base-wout", type=Path, required=True) + generate_parser.add_argument("--out", type=Path, required=True) + generate_parser.add_argument("--directions", type=int, default=4) + generate_parser.add_argument("--amplitude", type=float, default=5.0e-3) + generate_parser.add_argument("--max-mode", type=int, default=2) + generate_parser.add_argument("--seed", type=int, default=20260711) + generate_parser.add_argument("--archive-tolerance", type=float, default=1.0e-12) + generate_parser.set_defaults(function=generate) + + evaluate_parser = commands.add_parser("evaluate") + evaluate_parser.add_argument("--candidate", type=Path, required=True) + evaluate_parser.add_argument("--out", type=Path, required=True) + evaluate_parser.add_argument("--simple-executable", type=Path, required=True) + evaluate_parser.add_argument("--simple-sha256", required=True) + evaluate_parser.add_argument("--desc-python", type=Path, required=True) + evaluate_parser.add_argument("--class-particles", type=int, default=1000) + evaluate_parser.add_argument("--direct-particles", type=int, default=512) + evaluate_parser.add_argument("--timeout", type=float, default=86400.0) + evaluate_parser.add_argument("--max-aspect-relative", type=float, default=0.02) + evaluate_parser.add_argument("--max-iota-change", type=float, default=0.02) + evaluate_parser.add_argument("--max-qa-increase", type=float, default=0.01) + evaluate_parser.add_argument("--max-mirror-increase", type=float, default=0.02) + evaluate_parser.add_argument( + "--max-elongation-increase", type=float, default=0.2 + ) + evaluate_parser.set_defaults(function=evaluate) + + worker_parser = commands.add_parser("desc-worker") + worker_parser.add_argument("--metric", choices=("gamma_c", "effective_ripple"), required=True) + worker_parser.add_argument("--wout", type=Path, required=True) + worker_parser.set_defaults(function=desc_worker) + + slurm_parser = commands.add_parser("prepare-slurm") + slurm_parser.add_argument("--candidates", type=Path, required=True) + slurm_parser.add_argument("--out", type=Path, required=True) + slurm_parser.add_argument("--remote-root", required=True) + slurm_parser.add_argument("--python", default="/home/ert/desc-env/bin/python") + slurm_parser.add_argument("--simple-executable", required=True) + slurm_parser.add_argument("--simple-sha256", required=True) + slurm_parser.add_argument("--class-particles", type=int, default=1000) + slurm_parser.add_argument("--direct-particles", type=int, default=512) + slurm_parser.add_argument("--max-concurrent", type=int, default=1) + slurm_parser.add_argument("--walltime", default="12:00:00") + slurm_parser.set_defaults(function=prepare_slurm) + return root + + +def main() -> None: + args = parser().parse_args() + args.function(args) + + +if __name__ == "__main__": + main() diff --git a/simple_barrier.py b/simple_barrier.py index 156944e..5f6d58e 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -13,6 +13,7 @@ from __future__ import annotations +import hashlib import os import shutil import subprocess @@ -53,6 +54,38 @@ fast_class = .True. swcoll = .False. deterministic = .True. + ran_seed = {seed} +/ +""" + +DIRECT_NAMELIST = """&config + netcdffile = 'wout.nc' + startmode = 1 + num_surf = 1 + notrace_passing = 0 + ntestpart = {n} + trace_time = {ttime} + sbeg = {sbeg}d0 + contr_pp = -1.0d10 + n_e = 2 + n_d = 4 + facE_al = 1.0d0 + npoiper = 100 + npoiper2 = 256 + ns_s = 5 + ns_tp = 5 + multharm = 7 + isw_field_type = 2 + integmode = 1 + relerr = 1d-13 + nturns = 8 + tcut = -1d0 + vmec_RZ_scale = {rz} + vmec_B_scale = {b} + fast_class = .False. + swcoll = .False. + deterministic = .True. + ran_seed = {seed} / """ @@ -83,6 +116,14 @@ def find_simple_x(explicit: str | os.PathLike | None = None) -> Path: ) +def file_sha256(path: str | os.PathLike) -> str: + digest = hashlib.sha256() + with Path(path).open("rb") as handle: + for block in iter(lambda: handle.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: """(vmec_RZ_scale, vmec_B_scale) putting this wout at the ARIES-CS point.""" from scipy.io import netcdf_file @@ -93,6 +134,114 @@ def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: return A_TARGET / a, B_TARGET / abs(b) +def loss_windows( + lost_times: np.ndarray, + *, + prompt_time: float = 1.0e-3, + final_time: float = 3.0e-1, +) -> dict[str, float | int]: + times = np.asarray(lost_times, dtype=float) + if times.ndim != 1 or times.size == 0: + raise ValueError("lost_times must be a nonempty one-dimensional array") + if not 0.0 < prompt_time < final_time: + raise ValueError("loss windows require 0 < prompt_time < final_time") + prompt = (times > 0.0) & (times <= prompt_time) + late = (times > prompt_time) & (times < final_time) + total = prompt | late + n = times.size + return { + "particles": int(n), + "prompt_count": int(prompt.sum()), + "late_count": int(late.sum()), + "total_count": int(total.sum()), + "prompt_loss": float(prompt.mean()), + "late_loss": float(late.mean()), + "total_loss": float(total.mean()), + } + + +def direct_loss_metrics( + wout_path: str | os.PathLike, + *, + ntestpart: int, + expected_simple_sha256: str, + trace_time: float = 3.0e-1, + prompt_time: float = 1.0e-3, + sbeg: float = 0.3, + seed: int = 12345, + simple_executable: str | os.PathLike | None = None, + keep_workdir: bool = False, + timeout_s: float = 86400.0, +) -> dict[str, float | int | str]: + if ntestpart <= 0: + raise ValueError("ntestpart must be positive") + if trace_time != 3.0e-1: + raise ValueError("direct calibration trace_time must be 0.3 s") + simple_x = find_simple_x(simple_executable) + binary_hash = file_sha256(simple_x) + if binary_hash != expected_simple_sha256: + raise ValueError( + f"unexpected SIMPLE executable hash {binary_hash}; " + f"expected {expected_simple_sha256}" + ) + rz_scale, b_scale = reactor_scale(wout_path) + base = Path(tempfile.mkdtemp(prefix="direct_loss_")) + try: + shutil.copyfile(wout_path, base / "wout.nc") + (base / "simple.in").write_text( + DIRECT_NAMELIST.format( + n=int(ntestpart), + ttime=_fortran_d(trace_time), + sbeg=_fortran_d(sbeg), + rz=_fortran_d(rz_scale), + b=_fortran_d(b_scale), + seed=int(seed), + ) + ) + completed = subprocess.run( + [str(simple_x)], + cwd=str(base), + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + text=True, + timeout=timeout_s, + check=False, + ) + (base / "simple_stdout.txt").write_text(completed.stdout) + if completed.returncode != 0: + raise RuntimeError( + f"SIMPLE failed with exit code {completed.returncode}, " + f"see {base / 'simple_stdout.txt'}" + ) + particle_path = base / "times_lost.dat" + if not particle_path.exists(): + raise FileNotFoundError(particle_path) + particles = np.loadtxt(particle_path, ndmin=2) + if particles.shape[0] != ntestpart or particles.shape[1] < 2: + raise ValueError(f"unexpected times_lost.dat shape {particles.shape}") + expected_ids = np.arange(1, ntestpart + 1) + if not np.array_equal(particles[:, 0].astype(int), expected_ids): + raise ValueError("times_lost.dat particle indices are not sequential") + metrics = loss_windows( + particles[:, 1], prompt_time=prompt_time, final_time=trace_time + ) + metrics.update( + { + "vmec_RZ_scale": float(rz_scale), + "vmec_B_scale": float(b_scale), + "facE_al": 1.0, + "simple_sha256": binary_hash, + "wout_sha256": file_sha256(wout_path), + "seed": int(seed), + "workdir": str(base) if keep_workdir else "", + } + ) + return metrics + finally: + if not keep_workdir: + shutil.rmtree(base, ignore_errors=True) + + def load_classification(run: Path, col: int) -> tuple[np.ndarray, np.ndarray, np.ndarray]: cp = np.loadtxt(run / "class_parts.dat", ndmin=2) particles = np.loadtxt(run / "times_lost.dat", ndmin=2) @@ -154,6 +303,7 @@ def run_classification( b_scale: float, facE_al: float = 1.0, trace_time: float = 2.0e-2, + seed: int = 12345, workdir: Path, simple_executable: str | os.PathLike | None = None, timeout_s: float = 3600.0, @@ -169,6 +319,7 @@ def run_classification( face=_fortran_d(facE_al), rz=_fortran_d(rz_scale), b=_fortran_d(b_scale), + seed=int(seed), ) ) completed = subprocess.run( @@ -201,12 +352,14 @@ def barrier_metrics( b_scale: float, facE_al: float = 1.0, trace_time: float = 2.0e-2, + seed: int = 12345, classifier: str = "topology", simple_executable: str | os.PathLike | None = None, keep_workdir: bool = False, timeout_s: float = 3600.0, ) -> dict: - col = CLASS_COL[classifier] + if classifier not in CLASS_COL: + raise ValueError(f"unknown classifier {classifier}") base = Path(tempfile.mkdtemp(prefix="barrier_")) try: runs = {} @@ -219,27 +372,44 @@ def barrier_metrics( b_scale=b_scale, facE_al=facE_al, trace_time=trace_time, + seed=seed, workdir=base / label, simple_executable=simple_executable, timeout_s=timeout_s, ) - overlap = barrier_overlap(runs["inner"], runs["outer"], col=col) - chaotic_in, _, n_trapped_in = chaotic_fraction(runs["inner"], col=col) - chaotic_out, _, n_trapped_out = chaotic_fraction(runs["outer"], col=col) + classifier_metrics = {} + for name, col in CLASS_COL.items(): + overlap = barrier_overlap(runs["inner"], runs["outer"], col=col) + chaotic_in, _, n_trapped_in = chaotic_fraction(runs["inner"], col=col) + chaotic_out, _, n_trapped_out = chaotic_fraction(runs["outer"], col=col) + classifier_metrics.update( + { + f"barrier_overlap_{name}": overlap, + f"chaotic_trapped_inner_{name}": chaotic_in, + f"chaotic_trapped_outer_{name}": chaotic_out, + f"n_trapped_inner_{name}": n_trapped_in, + f"n_trapped_outer_{name}": n_trapped_out, + } + ) conf = np.loadtxt(runs["inner"] / "confined_fraction.dat", ndmin=2) proxy_loss = float(1.0 - conf[-1, 1] - conf[-1, 2]) if conf.size else float("nan") - return { - "barrier_overlap": overlap, - "chaotic_trapped_inner": chaotic_in, - "chaotic_trapped_outer": chaotic_out, - "n_trapped_inner": n_trapped_in, - "n_trapped_outer": n_trapped_out, + selected = { + "barrier_overlap": classifier_metrics[f"barrier_overlap_{classifier}"], + "chaotic_trapped_inner": classifier_metrics[ + f"chaotic_trapped_inner_{classifier}" + ], + "chaotic_trapped_outer": classifier_metrics[ + f"chaotic_trapped_outer_{classifier}" + ], + "n_trapped_inner": classifier_metrics[f"n_trapped_inner_{classifier}"], + "n_trapped_outer": classifier_metrics[f"n_trapped_outer_{classifier}"], "proxy_loss_inner": proxy_loss, "vmec_RZ_scale": float(rz_scale), "vmec_B_scale": float(b_scale), "facE_al": float(facE_al), "workdir": str(base) if keep_workdir else "", } + return {**classifier_metrics, **selected} finally: if not keep_workdir: shutil.rmtree(base, ignore_errors=True) diff --git a/test_reactor_proxy_calibration.py b/test_reactor_proxy_calibration.py new file mode 100644 index 0000000..7aed627 --- /dev/null +++ b/test_reactor_proxy_calibration.py @@ -0,0 +1,58 @@ +#!/usr/bin/env python3 +import tempfile +from pathlib import Path +from types import SimpleNamespace + +import numpy as np + +from reactor_proxy_calibration import candidate_specs, geometry_constraints, write_json + + +def main() -> None: + specs = candidate_specs(dimension=5, directions=3, amplitude=0.02, seed=7) + assert len(specs) == 7 + assert specs[0][0] == "base" + np.testing.assert_array_equal(specs[0][1], np.zeros(5)) + for index in range(3): + minus = specs[1 + 2 * index] + plus = specs[2 + 2 * index] + assert minus[2:] == (index, -1) + assert plus[2:] == (index, 1) + np.testing.assert_allclose(minus[1], -plus[1]) + np.testing.assert_allclose(np.linalg.norm(plus[1]), 0.02) + + base = { + "aspect": 4.0, + "mean_iota": -0.3, + "vacuum_well": -0.2, + "mirror_ratio": 0.04, + "max_elongation": 2.5, + "qa_residual": 0.1, + } + args = SimpleNamespace( + max_aspect_relative=0.02, + max_iota_change=0.02, + max_qa_increase=0.01, + max_mirror_increase=0.02, + max_elongation_increase=0.2, + ) + feasible = geometry_constraints(dict(base), base, args) + assert feasible["feasible"] + bad = dict(base) + bad["aspect"] = 4.2 + rejected = geometry_constraints(bad, base, args) + assert not rejected["feasible"] + assert not rejected["checks"]["aspect_relative"] + + with tempfile.TemporaryDirectory() as tmp: + try: + write_json(Path(tmp) / "bad.json", {"value": float("nan")}) + except ValueError: + pass + else: + raise AssertionError("strict JSON accepted NaN") + print("test_reactor_proxy_calibration: all checks passed") + + +if __name__ == "__main__": + main() diff --git a/test_simple_barrier.py b/test_simple_barrier.py index 48c80f9..bd29d1a 100644 --- a/test_simple_barrier.py +++ b/test_simple_barrier.py @@ -10,15 +10,21 @@ import numpy as np -from simple_barrier import barrier_overlap, chaotic_fraction +from simple_barrier import barrier_overlap, chaotic_fraction, loss_windows def write_class_parts( - directory: Path, mu: list, topology: list, trap_par: list | None = None + directory: Path, + mu: list, + topology: list, + trap_par: list | None = None, + jpar: list | None = None, ) -> Path: + if jpar is None: + jpar = topology rows = [ - [i + 1, 0.3, m, t, t, 0] - for i, (m, t) in enumerate(zip(mu, topology)) + [i + 1, 0.3, m, j, t, 0] + for i, (m, j, t) in enumerate(zip(mu, jpar, topology)) ] if trap_par is None: trap_par = [1.0] * len(rows) @@ -33,6 +39,16 @@ def write_class_parts( def main(): + windows = loss_windows( + np.array([-1.0, 5e-4, 1e-3, 2e-3, 0.3, 0.31]), + prompt_time=1e-3, + final_time=0.3, + ) + assert windows["prompt_count"] == 2 + assert windows["late_count"] == 1 + assert windows["total_count"] == 3 + assert windows["total_loss"] == windows["prompt_loss"] + windows["late_loss"] + with tempfile.TemporaryDirectory() as tmp: base = Path(tmp) # Inner surface: 8 trapped plus one forced-regular passing particle. @@ -41,6 +57,7 @@ def main(): mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], topology=[2, 1, 2, 1, 1, 2, 1, 1, 1], trap_par=[1, 1, 1, 1, 1, 1, 1, 1, -1], + jpar=[1] * 9, ) # Outer (barrier) surface: 6 trapped. outer = write_class_parts( @@ -57,6 +74,7 @@ def main(): expected = (2 / 8) * (2 / 3) + (1 / 8) * (1 / 3) got = barrier_overlap(inner, outer, nbins=2) assert abs(got - expected) < 1e-12, f"barrier_overlap {got} != {expected}" + assert barrier_overlap(inner, outer, nbins=2, col=3) == 0.0 chaotic_trapped, chaotic_all, n_trapped = chaotic_fraction(inner) assert n_trapped == 8 From 149adf22c6280e09eb5b569613751adb8f7d661b Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 02:03:09 +0200 Subject: [PATCH 028/112] Resolve calibration inputs before VMEC runs --- reactor_proxy_calibration.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py index f3ded9e..4992f13 100644 --- a/reactor_proxy_calibration.py +++ b/reactor_proxy_calibration.py @@ -152,11 +152,13 @@ def generate(args: argparse.Namespace) -> None: from simsopt.mhd import Vmec output = args.out.resolve() + input_source = args.input.resolve() + base_wout = args.base_wout.resolve() output.mkdir(parents=True, exist_ok=False) with tempfile.TemporaryDirectory(prefix="reactor_proxy_vmec_") as tmp: work = Path(tmp) input_path = work / "input.calibration" - shutil.copyfile(args.input, input_path) + shutil.copyfile(input_source, input_path) previous = Path.cwd() os.chdir(work) try: @@ -178,12 +180,12 @@ def generate(args: argparse.Namespace) -> None: generated_wout = Path(vmec.output_file) target_wout = case / "wout.nc" if name == "base": - difference = archive_difference(args.base_wout, generated_wout) + difference = archive_difference(base_wout, generated_wout) if difference > args.archive_tolerance: raise RuntimeError( f"base rerun differs from archive by {difference:.3e}" ) - shutil.copyfile(args.base_wout, target_wout) + shutil.copyfile(base_wout, target_wout) else: difference = None shutil.copyfile(generated_wout, target_wout) From 8bfacf6d12219530b05c9b78ba051c228c3d4f69 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 02:05:49 +0200 Subject: [PATCH 029/112] Pin DESC and bundle calibration jobs --- reactor_proxy_calibration.py | 110 +++++++++++++---------------------- reactor_proxy_slurm.py | 94 ++++++++++++++++++++++++++++++ 2 files changed, 133 insertions(+), 71 deletions(-) create mode 100644 reactor_proxy_slurm.py diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py index 4992f13..6956fab 100644 --- a/reactor_proxy_calibration.py +++ b/reactor_proxy_calibration.py @@ -2,6 +2,7 @@ from __future__ import annotations import argparse +import hashlib import json import os import shutil @@ -45,6 +46,15 @@ def require_finite(values, label: str) -> np.ndarray: return array +def directory_sha256(path: Path) -> str: + digest = hashlib.sha256() + for source in sorted(path.rglob("*.py")): + digest.update(str(source.relative_to(path)).encode()) + digest.update(b"\0") + digest.update(source.read_bytes()) + return digest.hexdigest() + + def free_boundary(vmec, max_mode: int) -> tuple[np.ndarray, list[str]]: surface = vmec.boundary surface.fix_all() @@ -240,20 +250,28 @@ def desc_worker(args: argparse.Namespace) -> None: values = np.asarray(objective.compute(equilibrium.params_dict), dtype=float) if values.shape != (2,) or not np.all(np.isfinite(values)): raise ValueError(f"unexpected {args.metric} output {values}") - source = Path(desc.__file__).resolve().parents[1] - commit = subprocess.run( - ["git", "-C", str(source), "rev-parse", "HEAD"], - check=True, - capture_output=True, - text=True, - ).stdout.strip() + provenance = desc_provenance() print( json.dumps( - {"values": values.tolist(), "version": desc.__version__, "commit": commit} + {"values": values.tolist(), **provenance} ) ) +def desc_provenance() -> dict[str, str]: + import desc + + package = Path(desc.__file__).resolve().parent + return { + "version": desc.__version__, + "source_sha256": directory_sha256(package), + } + + +def print_desc_provenance(args: argparse.Namespace) -> None: + print(json.dumps(desc_provenance(), sort_keys=True)) + + def desc_metric(metric: str, wout: Path, python: Path) -> dict: completed = subprocess.run( [ @@ -331,8 +349,14 @@ def evaluate(args: argparse.Namespace) -> None: shutil.move(str(direct_workdir), output / "direct") gamma_c = desc_metric("gamma_c", wout, args.desc_python) effective_ripple = desc_metric("effective_ripple", wout, args.desc_python) - if gamma_c["commit"] != effective_ripple["commit"]: + if gamma_c["source_sha256"] != effective_ripple["source_sha256"]: raise RuntimeError("DESC source changed during candidate evaluation") + if gamma_c["version"] != args.desc_version: + raise ValueError( + f"unexpected DESC version {gamma_c['version']}; expected {args.desc_version}" + ) + if gamma_c["source_sha256"] != args.desc_source_sha256: + raise ValueError("unexpected DESC source hash") for name, values in ( ("gamma_c", gamma_c["values"]), ("effective_ripple", effective_ripple["values"]), @@ -375,61 +399,12 @@ def evaluate(args: argparse.Namespace) -> None: ), "desc_settings": DESC_SETTINGS, "desc_version": gamma_c["version"], - "desc_commit": gamma_c["commit"], + "desc_source_sha256": gamma_c["source_sha256"], "desc_python": str(args.desc_python), } write_json(output / "result.json", result) -def prepare_slurm(args: argparse.Namespace) -> None: - if args.max_concurrent < 1: - raise ValueError("max_concurrent must be positive") - if args.class_particles < 1 or args.direct_particles < 1: - raise ValueError("particle counts must be positive") - candidate_root = args.candidates.resolve() - cases = sorted(path.name for path in candidate_root.iterdir() if path.is_dir()) - if not cases: - raise ValueError(f"no candidate directories in {candidate_root}") - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - (output / "logs").mkdir() - remote = Path(args.remote_root) - rows = [ - "\t".join( - ( - name, - str(remote / "candidates" / name), - str(remote / "results" / name), - ) - ) - for name in cases - ] - (output / "manifest.tsv").write_text("\n".join(rows) + "\n") - sbatch = f"""#!/bin/bash -#SBATCH --job-name=alpha-calibrate -#SBATCH --partition=compute -#SBATCH --nodes=1 -#SBATCH --cpus-per-task=56 -#SBATCH --time={args.walltime} -#SBATCH --array=1-{len(rows)}%{args.max_concurrent} -#SBATCH --chdir={remote} -#SBATCH --output={remote}/logs/%A_%a.out -set -euo pipefail -export OMP_NUM_THREADS=${{SLURM_CPUS_PER_TASK}} -line=$(sed -n "${{SLURM_ARRAY_TASK_ID}}p" {remote}/manifest.tsv) -IFS=$'\t' read -r name candidate result <<< "$line" -{args.python} {remote}/code/reactor_proxy_calibration.py evaluate \\ - --candidate "$candidate" \\ - --out "$result" \\ - --simple-executable {args.simple_executable} \\ - --simple-sha256 {args.simple_sha256} \\ - --desc-python {args.python} \\ - --class-particles {args.class_particles} \\ - --direct-particles {args.direct_particles} -""" - (output / "run_calibration.sbatch").write_text(sbatch) - - def parser() -> argparse.ArgumentParser: root = argparse.ArgumentParser() commands = root.add_subparsers(dest="command", required=True) @@ -450,6 +425,8 @@ def parser() -> argparse.ArgumentParser: evaluate_parser.add_argument("--simple-executable", type=Path, required=True) evaluate_parser.add_argument("--simple-sha256", required=True) evaluate_parser.add_argument("--desc-python", type=Path, required=True) + evaluate_parser.add_argument("--desc-version", required=True) + evaluate_parser.add_argument("--desc-source-sha256", required=True) evaluate_parser.add_argument("--class-particles", type=int, default=1000) evaluate_parser.add_argument("--direct-particles", type=int, default=512) evaluate_parser.add_argument("--timeout", type=float, default=86400.0) @@ -467,18 +444,9 @@ def parser() -> argparse.ArgumentParser: worker_parser.add_argument("--wout", type=Path, required=True) worker_parser.set_defaults(function=desc_worker) - slurm_parser = commands.add_parser("prepare-slurm") - slurm_parser.add_argument("--candidates", type=Path, required=True) - slurm_parser.add_argument("--out", type=Path, required=True) - slurm_parser.add_argument("--remote-root", required=True) - slurm_parser.add_argument("--python", default="/home/ert/desc-env/bin/python") - slurm_parser.add_argument("--simple-executable", required=True) - slurm_parser.add_argument("--simple-sha256", required=True) - slurm_parser.add_argument("--class-particles", type=int, default=1000) - slurm_parser.add_argument("--direct-particles", type=int, default=512) - slurm_parser.add_argument("--max-concurrent", type=int, default=1) - slurm_parser.add_argument("--walltime", default="12:00:00") - slurm_parser.set_defaults(function=prepare_slurm) + provenance_parser = commands.add_parser("desc-provenance") + provenance_parser.set_defaults(function=print_desc_provenance) + return root diff --git a/reactor_proxy_slurm.py b/reactor_proxy_slurm.py new file mode 100644 index 0000000..72046ec --- /dev/null +++ b/reactor_proxy_slurm.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import shutil +from pathlib import Path + +import simple_barrier +from reactor_proxy_calibration import write_json + + +def prepare(args: argparse.Namespace) -> None: + if args.max_concurrent < 1: + raise ValueError("max_concurrent must be positive") + if args.class_particles < 1 or args.direct_particles < 1: + raise ValueError("particle counts must be positive") + candidate_root = args.candidates.resolve() + cases = sorted(path.name for path in candidate_root.iterdir() if path.is_dir()) + if not cases: + raise ValueError(f"no candidate directories in {candidate_root}") + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + (output / "logs").mkdir() + shutil.copytree(candidate_root, output / "candidates") + code = output / "code" + code.mkdir() + source_root = Path(__file__).resolve().parent + source_hashes = {} + for name in ("reactor_proxy_calibration.py", "simple_barrier.py"): + source = source_root / name + target = code / name + shutil.copyfile(source, target) + source_hashes[name] = simple_barrier.file_sha256(target) + write_json(output / "source_checksums.json", source_hashes) + remote = Path(args.remote_root) + rows = [ + "\t".join( + ( + name, + str(remote / "candidates" / name), + str(remote / "results" / name), + ) + ) + for name in cases + ] + (output / "manifest.tsv").write_text("\n".join(rows) + "\n") + sbatch = f"""#!/bin/bash +#SBATCH --job-name=alpha-calibrate +#SBATCH --partition=compute +#SBATCH --nodes=1 +#SBATCH --cpus-per-task=56 +#SBATCH --time={args.walltime} +#SBATCH --array=1-{len(rows)}%{args.max_concurrent} +#SBATCH --chdir={remote} +#SBATCH --output={remote}/logs/%A_%a.out +set -euo pipefail +export OMP_NUM_THREADS=${{SLURM_CPUS_PER_TASK}} +test "$(sha256sum {remote}/code/reactor_proxy_calibration.py | cut -d' ' -f1)" = "{source_hashes['reactor_proxy_calibration.py']}" +test "$(sha256sum {remote}/code/simple_barrier.py | cut -d' ' -f1)" = "{source_hashes['simple_barrier.py']}" +line=$(sed -n "${{SLURM_ARRAY_TASK_ID}}p" {remote}/manifest.tsv) +IFS=$'\t' read -r name candidate result <<< "$line" +{args.python} {remote}/code/reactor_proxy_calibration.py evaluate \\ + --candidate "$candidate" \\ + --out "$result" \\ + --simple-executable {args.simple_executable} \\ + --simple-sha256 {args.simple_sha256} \\ + --desc-python {args.python} \\ + --desc-version {args.desc_version} \\ + --desc-source-sha256 {args.desc_source_sha256} \\ + --class-particles {args.class_particles} \\ + --direct-particles {args.direct_particles} +""" + (output / "run_calibration.sbatch").write_text(sbatch) + + +def main() -> None: + parser = argparse.ArgumentParser() + parser.add_argument("--candidates", type=Path, required=True) + parser.add_argument("--out", type=Path, required=True) + parser.add_argument("--remote-root", required=True) + parser.add_argument("--python", default="/home/ert/desc-env/bin/python") + parser.add_argument("--desc-version", required=True) + parser.add_argument("--desc-source-sha256", required=True) + parser.add_argument("--simple-executable", required=True) + parser.add_argument("--simple-sha256", required=True) + parser.add_argument("--class-particles", type=int, default=1000) + parser.add_argument("--direct-particles", type=int, default=512) + parser.add_argument("--max-concurrent", type=int, default=1) + parser.add_argument("--walltime", default="12:00:00") + prepare(parser.parse_args()) + + +if __name__ == "__main__": + main() From 5afaa0d421fdb48ff789f81771576dc2a1ae78c3 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 02:10:19 +0200 Subject: [PATCH 030/112] Analyze local proxy calibration --- analyze_reactor_calibration.py | 214 ++++++++++++++++++++++++++++ test_analyze_reactor_calibration.py | 48 +++++++ 2 files changed, 262 insertions(+) create mode 100644 analyze_reactor_calibration.py create mode 100644 test_analyze_reactor_calibration.py diff --git a/analyze_reactor_calibration.py b/analyze_reactor_calibration.py new file mode 100644 index 0000000..72ca681 --- /dev/null +++ b/analyze_reactor_calibration.py @@ -0,0 +1,214 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import csv +import json +from pathlib import Path + +import numpy as np +from scipy.stats import spearmanr + +from reactor_proxy_calibration import write_json +from simple_barrier import loss_windows + + +FEATURES = ("barrier_overlap_topology", "barrier_overlap_jpar") + + +def load_results(root: Path) -> dict[str, dict]: + results = {} + for path in sorted(root.glob("*/result.json")): + result = json.loads(path.read_text()) + results[result["case"]] = result + return results + + +def load_times(root: Path, case: str) -> np.ndarray: + data = np.loadtxt(root / case / "direct" / "times_lost.dat", ndmin=2) + if data.shape[1] < 2: + raise ValueError(f"invalid times_lost.dat for {case}") + return data[:, 1] + + +def paired_se(first: np.ndarray, second: np.ndarray, window: str) -> float: + if first.shape != second.shape: + raise ValueError("common-random-number arrays have different shapes") + if window == "prompt": + a = (first > 0.0) & (first <= 1.0e-3) + b = (second > 0.0) & (second <= 1.0e-3) + elif window == "late": + a = (first > 1.0e-3) & (first < 3.0e-1) + b = (second > 1.0e-3) & (second < 3.0e-1) + else: + raise ValueError(window) + difference = a.astype(float) - b.astype(float) + return float(difference.std(ddof=1) / np.sqrt(difference.size)) + + +def feature_row(result: dict) -> np.ndarray: + return np.array([result["barrier"][name] for name in FEATURES], dtype=float) + + +def fit_ridge(x: np.ndarray, y: np.ndarray, penalty: float) -> dict: + mean = x.mean(axis=0) + scale = x.std(axis=0, ddof=1) + if np.any(scale == 0.0): + raise ValueError("constant proxy feature in calibration") + z = (x - mean) / scale + design = np.column_stack((np.ones(len(z)), z)) + regularizer = np.diag([0.0] + [penalty] * x.shape[1]) + coefficients = np.linalg.solve(design.T @ design + regularizer, design.T @ y) + prediction = design @ coefficients + return { + "mean": mean, + "scale": scale, + "intercept": float(coefficients[0]), + "weights": coefficients[1:], + "prediction": prediction, + } + + +def predict(model: dict, x: np.ndarray) -> np.ndarray: + z = (x - model["mean"]) / model["scale"] + return model["intercept"] + z @ model["weights"] + + +def direction_pairs(names: list[str]) -> list[tuple[str, str]]: + directions = sorted( + {name.removesuffix("_minus") for name in names if name.endswith("_minus")} + ) + pairs = [(f"{name}_minus", f"{name}_plus") for name in directions] + if any(minus not in names or plus not in names for minus, plus in pairs): + raise ValueError("incomplete perturbation direction") + return pairs + + +def cross_validate( + names: list[str], x: np.ndarray, y: np.ndarray, penalty: float +) -> tuple[int, int]: + index = {name: position for position, name in enumerate(names)} + agreements = 0 + pairs = direction_pairs(names) + for minus, plus in pairs: + hold = {index[minus], index[plus]} + train = np.array([i not in hold for i in range(len(names))]) + model = fit_ridge(x[train], y[train], penalty) + predicted = predict(model, x[[index[minus], index[plus]]]) + observed = y[[index[minus], index[plus]]] + agreements += int(np.sign(predicted[1] - predicted[0]) == np.sign(observed[1] - observed[0])) + return agreements, len(pairs) + + +def proposal( + names: list[str], results: dict[str, dict], predicted: np.ndarray +) -> np.ndarray: + index = {name: position for position, name in enumerate(names)} + gradient = None + minor_radius = None + for minus, plus in direction_pairs(names): + vector = np.asarray( + results[plus]["candidate_metadata"]["perturbation"], dtype=float + ) + norm = np.linalg.norm(vector) + derivative = (predicted[index[plus]] - predicted[index[minus]]) / (2.0 * norm) + contribution = derivative * vector / norm + gradient = contribution if gradient is None else gradient + contribution + amplitude = results[plus]["candidate_metadata"]["amplitude_over_a"] + minor_radius = norm / amplitude + if gradient is None or minor_radius is None or np.linalg.norm(gradient) == 0.0: + raise ValueError("calibration produced no proxy gradient") + return -0.005 * minor_radius * gradient / np.linalg.norm(gradient) + + +def main() -> None: + parser = argparse.ArgumentParser() + parser.add_argument("--results", type=Path, required=True) + parser.add_argument("--out", type=Path, required=True) + parser.add_argument("--penalty", type=float, default=0.25) + args = parser.parse_args() + results = load_results(args.results) + expected = { + "base", + *(f"d{index:02d}_{sign}" for index in range(4) for sign in ("minus", "plus")), + } + if set(results) != expected: + raise ValueError(f"calibration cases differ: {sorted(expected - set(results))}") + accepted = { + name: result for name, result in results.items() if result["status"] == "accepted" + } + if set(accepted) != expected: + raise ValueError("geometry rejection left calibration incomplete") + + names = ["base"] + sorted(name for name in accepted if name != "base") + x = np.vstack([feature_row(accepted[name]) for name in names]) + y = np.array([accepted[name]["direct"]["late_loss"] for name in names]) + model = fit_ridge(x, y, args.penalty) + predicted = model["prediction"] + rho = float(spearmanr(predicted, y).statistic) + agreements, directions = cross_validate(names, x, y, args.penalty) + + base = accepted["base"] + base_times = load_times(args.results, "base") + base_prompt = base["direct"]["prompt_loss"] + base_gamma = base["gamma_c"]["s03"] + base_ripple = base["effective_ripple"]["s03"] + gamma_limit = max(1.5 * base_gamma, base_gamma + 0.002) + ripple_limit = max(1.25 * base_ripple, base_ripple + 0.002) + rows = [] + for name in names: + result = accepted[name] + times = load_times(args.results, name) + windows = loss_windows(times) + prompt_se = paired_se(times, base_times, "prompt") + late_se = paired_se(times, base_times, "late") + prompt_change = windows["prompt_loss"] - base_prompt + rows.append( + { + "case": name, + "prompt_loss": windows["prompt_loss"], + "late_loss": windows["late_loss"], + "prompt_change": prompt_change, + "prompt_paired_se": prompt_se, + "late_change": windows["late_loss"] - base["direct"]["late_loss"], + "late_paired_se": late_se, + "barrier_overlap_topology": result["barrier"]["barrier_overlap_topology"], + "barrier_overlap_jpar": result["barrier"]["barrier_overlap_jpar"], + "gamma_c_s03": result["gamma_c"]["s03"], + "effective_ripple_s03": result["effective_ripple"]["s03"], + "prompt_protected": prompt_change <= 2.0 * prompt_se, + "gamma_c_protected": result["gamma_c"]["s03"] <= gamma_limit, + "thermal_protected": result["effective_ripple"]["s03"] <= ripple_limit, + "proxy_prediction": float(predicted[names.index(name)]), + } + ) + + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + with (output / "calibration.csv").open("w", newline="") as handle: + writer = csv.DictWriter(handle, fieldnames=list(rows[0])) + writer.writeheader() + writer.writerows(rows) + proxy_accepted = rho >= 0.5 and agreements >= 3 + decision = { + "proxy_accepted": proxy_accepted, + "spearman_predicted_vs_late": rho, + "directional_cross_validation_agreements": agreements, + "direction_count": directions, + "feature_order": FEATURES, + "feature_weights_standardized": model["weights"].tolist(), + "feature_mean": model["mean"].tolist(), + "feature_scale": model["scale"].tolist(), + "intercept": model["intercept"], + "gamma_c_limit_s03": gamma_limit, + "effective_ripple_limit_s03": ripple_limit, + } + if proxy_accepted: + vector = proposal(names, accepted, predicted) + np.save(output / "proposal_perturbation.npy", vector) + decision["proposal_norm"] = float(np.linalg.norm(vector)) + write_json(output / "decision.json", decision) + + +if __name__ == "__main__": + main() diff --git a/test_analyze_reactor_calibration.py b/test_analyze_reactor_calibration.py new file mode 100644 index 0000000..3cf1885 --- /dev/null +++ b/test_analyze_reactor_calibration.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python3 +import numpy as np + +from analyze_reactor_calibration import cross_validate, fit_ridge, paired_se, proposal + + +def main() -> None: + names = ["base"] + [ + f"d{index:02d}_{sign}" + for index in range(4) + for sign in ("minus", "plus") + ] + x = np.array( + [[0.0, 0.0]] + + [ + [sign * (index + 1), sign * (4 - index)] + for index in range(4) + for sign in (-1.0, 1.0) + ] + ) + y = 0.4 + 0.03 * x[:, 0] + 0.01 * x[:, 1] + model = fit_ridge(x, y, penalty=0.01) + np.testing.assert_allclose(model["prediction"], y, atol=2e-4) + agreements, count = cross_validate(names, x, y, penalty=0.01) + assert (agreements, count) == (4, 4) + + results = {"base": {"candidate_metadata": {"perturbation": [0.0, 0.0]}}} + for index in range(4): + vector = np.zeros(2) + vector[index % 2] = 0.005 + for sign, factor in (("minus", -1.0), ("plus", 1.0)): + results[f"d{index:02d}_{sign}"] = { + "candidate_metadata": { + "perturbation": (factor * vector).tolist(), + "amplitude_over_a": 0.005, + } + } + step = proposal(names, results, model["prediction"]) + np.testing.assert_allclose(np.linalg.norm(step), 0.005) + + first = np.array([1e-3, 2e-3, 3e-1, -1.0]) + second = np.array([1e-3, -1.0, 3e-1, -1.0]) + assert paired_se(first, second, "late") > 0.0 + print("test_analyze_reactor_calibration: all checks passed") + + +if __name__ == "__main__": + main() From 904a8797dac3e76c4fa8c7210c4a95fc88b22934 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 02:23:39 +0200 Subject: [PATCH 031/112] Stream direct SIMPLE logs to disk --- simple_barrier.py | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/simple_barrier.py b/simple_barrier.py index 5f6d58e..3db33fa 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -198,16 +198,17 @@ def direct_loss_metrics( seed=int(seed), ) ) - completed = subprocess.run( - [str(simple_x)], - cwd=str(base), - stdout=subprocess.PIPE, - stderr=subprocess.STDOUT, - text=True, - timeout=timeout_s, - check=False, - ) - (base / "simple_stdout.txt").write_text(completed.stdout) + log_path = base / "simple_stdout.txt" + with log_path.open("w") as log: + completed = subprocess.run( + [str(simple_x)], + cwd=str(base), + stdout=log, + stderr=subprocess.STDOUT, + text=True, + timeout=timeout_s, + check=False, + ) if completed.returncode != 0: raise RuntimeError( f"SIMPLE failed with exit code {completed.returncode}, " From 21d65361e578d098f44599e429bc442b4dfc8407 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 07:31:24 +0200 Subject: [PATCH 032/112] Combine barrier and short-time loss proxies --- analyze_reactor_calibration.py | 55 ++++++++++++------ main.py | 42 ++++++++++---- simple_barrier.py | 87 +++++++++++++++++++++++++---- test_analyze_reactor_calibration.py | 2 +- test_simple_barrier.py | 38 ++++++++++++- 5 files changed, 182 insertions(+), 42 deletions(-) diff --git a/analyze_reactor_calibration.py b/analyze_reactor_calibration.py index 72ca681..fad76c5 100644 --- a/analyze_reactor_calibration.py +++ b/analyze_reactor_calibration.py @@ -24,22 +24,33 @@ def load_results(root: Path) -> dict[str, dict]: return results -def load_times(root: Path, case: str) -> np.ndarray: +def load_direct(root: Path, case: str) -> tuple[np.ndarray, float]: data = np.loadtxt(root / case / "direct" / "times_lost.dat", ndmin=2) if data.shape[1] < 2: raise ValueError(f"invalid times_lost.dat for {case}") - return data[:, 1] - - -def paired_se(first: np.ndarray, second: np.ndarray, window: str) -> float: + curve = np.loadtxt( + root / case / "direct" / "confined_fraction.dat", ndmin=2 + ) + if curve.shape[0] == 0 or curve.shape[1] < 2: + raise ValueError(f"invalid confined_fraction.dat for {case}") + return data[:, 1], float(curve[-1, 0]) + + +def paired_se( + first: np.ndarray, + second: np.ndarray, + window: str, + first_final: float, + second_final: float, +) -> float: if first.shape != second.shape: raise ValueError("common-random-number arrays have different shapes") if window == "prompt": a = (first > 0.0) & (first <= 1.0e-3) b = (second > 0.0) & (second <= 1.0e-3) elif window == "late": - a = (first > 1.0e-3) & (first < 3.0e-1) - b = (second > 1.0e-3) & (second < 3.0e-1) + a = (first > 1.0e-3) & (first < first_final) + b = (second > 1.0e-3) & (second < second_final) else: raise ValueError(window) difference = a.astype(float) - b.astype(float) @@ -142,15 +153,21 @@ def main() -> None: names = ["base"] + sorted(name for name in accepted if name != "base") x = np.vstack([feature_row(accepted[name]) for name in names]) - y = np.array([accepted[name]["direct"]["late_loss"] for name in names]) + direct = {name: load_direct(args.results, name) for name in names} + windows = { + name: loss_windows(times, final_time=endpoint) + for name, (times, endpoint) in direct.items() + } + y = np.array([windows[name]["late_loss"] for name in names]) model = fit_ridge(x, y, args.penalty) predicted = model["prediction"] rho = float(spearmanr(predicted, y).statistic) agreements, directions = cross_validate(names, x, y, args.penalty) base = accepted["base"] - base_times = load_times(args.results, "base") - base_prompt = base["direct"]["prompt_loss"] + base_times, base_endpoint = direct["base"] + base_prompt = windows["base"]["prompt_loss"] + base_late = windows["base"]["late_loss"] base_gamma = base["gamma_c"]["s03"] base_ripple = base["effective_ripple"]["s03"] gamma_limit = max(1.5 * base_gamma, base_gamma + 0.002) @@ -158,19 +175,21 @@ def main() -> None: rows = [] for name in names: result = accepted[name] - times = load_times(args.results, name) - windows = loss_windows(times) - prompt_se = paired_se(times, base_times, "prompt") - late_se = paired_se(times, base_times, "late") - prompt_change = windows["prompt_loss"] - base_prompt + times, endpoint = direct[name] + case_windows = windows[name] + prompt_se = paired_se( + times, base_times, "prompt", endpoint, base_endpoint + ) + late_se = paired_se(times, base_times, "late", endpoint, base_endpoint) + prompt_change = case_windows["prompt_loss"] - base_prompt rows.append( { "case": name, - "prompt_loss": windows["prompt_loss"], - "late_loss": windows["late_loss"], + "prompt_loss": case_windows["prompt_loss"], + "late_loss": case_windows["late_loss"], "prompt_change": prompt_change, "prompt_paired_se": prompt_se, - "late_change": windows["late_loss"] - base["direct"]["late_loss"], + "late_change": case_windows["late_loss"] - base_late, "late_paired_se": late_se, "barrier_overlap_topology": result["barrier"]["barrier_overlap_topology"], "barrier_overlap_jpar": result["barrier"]["barrier_overlap_jpar"], diff --git a/main.py b/main.py index f4cad2e..d1b08e4 100644 --- a/main.py +++ b/main.py @@ -39,9 +39,12 @@ def pprint(*args, **kwargs): plot_result = True optimizer = 'dual_annealing' # least_squares_diff, least_squares, basinhopping, differential_evolution, dual_annealing use_previous_results_if_available = os.environ.get("EP_OPT_RESUME", "0") == "1" -objective_mode = os.environ.get("EP_OPT_OBJECTIVE", "barrier") # barrier | neat -if objective_mode not in ("barrier", "neat"): - raise ValueError(f"EP_OPT_OBJECTIVE must be 'barrier' or 'neat', got {objective_mode}") +objective_mode = os.environ.get("EP_OPT_OBJECTIVE", "barrier") +if objective_mode not in ("barrier", "barrier_early", "neat"): + raise ValueError( + "EP_OPT_OBJECTIVE must be 'barrier', 'barrier_early', or 'neat', " + f"got {objective_mode}" + ) if os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1": raise ValueError( "EP_OPT_SCALE_MODEL is not supported: evaluate 3.5 MeV alphas on the " @@ -106,9 +109,15 @@ def pprint(*args, **kwargs): npoiper2 = int(os.environ.get("EP_OPT_NPOIPER2", str(npoiper2))) notrace_passing = int(os.environ.get("EP_OPT_NOTRACE_PASSING", str(notrace_passing))) plot_result = os.environ.get("EP_OPT_PLOT", "1") == "1" - if objective_mode == 'barrier' and "EP_OPT_TFINAL" not in os.environ: + if objective_mode in ('barrier', 'barrier_early') and "EP_OPT_TFINAL" not in os.environ: tfinal = 2e-2 barrier_s_outer = float(os.environ.get("EP_OPT_BARRIER_S_OUTER", "0.6")) +short_loss_weight = float(os.environ.get("EP_OPT_SHORT_LOSS_WEIGHT", "0.25")) +short_loss_limit_text = os.environ.get("EP_OPT_SHORT_LOSS_LIMIT", "").strip() +short_loss_limit = float(short_loss_limit_text) if short_loss_limit_text else None +short_loss_excess_penalty = float( + os.environ.get("EP_OPT_SHORT_LOSS_EXCESS_PENALTY", "100.0") +) if QA_or_QH_or_QI == 'QA': nfp=2 elif QA_or_QH_or_QI == 'QH': nfp=4 @@ -166,9 +175,9 @@ def pprint(*args, **kwargs): vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" surf = vmec.boundary ###################################### -def output_dofs_to_csv(dofs,mean_iota,aspect,classification_loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan): - keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['classification_loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap']]) - values=np.concatenate([dofs,[mean_iota],[aspect],[classification_loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap]]) +def output_dofs_to_csv(dofs,mean_iota,aspect,classification_loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan,prompt_loss=np.nan,ep_objective=np.nan): + keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['classification_loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap'],['prompt_loss'],['ep_objective']]) + values=np.concatenate([dofs,[mean_iota],[aspect],[classification_loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap],[prompt_loss],[ep_objective]]) dictionary = dict(zip(keys, values)) df = pd.DataFrame(data=[dictionary]) if not os.path.exists(output_path_parameters): pd.DataFrame(columns=df.columns).to_csv(output_path_parameters, index=False) @@ -323,14 +332,23 @@ def run_barrier_metrics_for_vmec(v: Vmec, *, ntestpart_: int, trace_time_: float ) if not np.isfinite(metrics["barrier_overlap"]): raise RuntimeError("barrier_overlap is NaN: no classified trapped particles on a surface") - metrics["objective"] = float(metrics["barrier_overlap"]) + if objective_mode == "barrier_early": + metrics["objective"] = simple_barrier.composite_proxy( + metrics["barrier_overlap"], + metrics["short_loss_inner"], + short_weight=short_loss_weight, + short_limit=short_loss_limit, + excess_penalty=short_loss_excess_penalty, + ) + else: + metrics["objective"] = float(metrics["barrier_overlap"]) metrics["classification_loss_fraction"] = metrics["proxy_loss_inner"] metrics["effective_time"] = float("nan") return metrics def run_metrics_for_vmec(v: Vmec): - if objective_mode == 'barrier': + if objective_mode in ('barrier', 'barrier_early'): return run_barrier_metrics_for_vmec(v, ntestpart_=nparticles, trace_time_=tfinal) return run_simple_metrics_for_vmec(v, nparticles_=nparticles, tfinal_=tfinal, nsamples_=nsamples) @@ -355,7 +373,7 @@ def EPcostFunction(v: Vmec): # + 'dofs = {v.x}, mean_iota={v.mean_iota()} and ' + f'mirror ratio={mirror_ratio:1f}, max elongation={max_elongation:1f} and ' + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') - if objective_mode == 'barrier': + if objective_mode in ('barrier', 'barrier_early'): print( "Barrier proxy metrics: " f"facE_al={metrics['facE_al']:.6g}, " @@ -364,6 +382,8 @@ def EPcostFunction(v: Vmec): f"chaotic_inner={metrics['chaotic_trapped_inner']:.6f}, " f"chaotic_outer={metrics['chaotic_trapped_outer']:.6f}, " f"barrier_overlap={metrics['barrier_overlap']:.6f}, " + f"prompt_loss={metrics['prompt_loss_inner']:.6f}, " + f"short_loss={metrics['short_loss_inner']:.6f}, " f"objective={metrics['objective']:.6f}" ) else: @@ -377,7 +397,7 @@ def EPcostFunction(v: Vmec): f"jpar={metrics['jpar_good_fraction']:.6f}, " f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" ) - output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),classification_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan)) + output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),classification_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan),metrics.get("prompt_loss_inner", np.nan),metrics["objective"]) return metrics["objective"] optEP = make_optimizable(EPcostFunction, vmec) ###################################### diff --git a/simple_barrier.py b/simple_barrier.py index 3db33fa..ffc0c00 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -1,11 +1,13 @@ """Barrier-overlap confinement proxy from SIMPLE fast classification. Ported from itpplasma/sensopt (benchmarks/cluster/cluster_eval.py, analyze.py). -Two trapped-only fast-classification runs (birth surface, barrier surface) -yield the mu-resolved barrier-breach fraction: the fraction of birth-chaotic -trapped particles whose magnetic moment lands in a mu region that is also -chaotic at the barrier surface. Lower is better; sensopt found this tracks -traced late loss far better than any single-surface chaotic fraction. +Fast-classification runs at the birth and barrier surfaces yield the +mu-resolved barrier-breach fraction: the fraction of birth-chaotic trapped +particles whose magnetic moment lands in a mu region that is also chaotic at +the barrier surface. The birth-surface run traces all particles so its loss +curve also supplies an unbiased short-time alpha-loss metric. The barrier +surface run skips passing particles because only trapped classifications enter +the overlap. class_parts.dat columns: idx, s, perp_inv, jpar, topology, fractal with codes 0=prompt-loss, 1=regular/ideal, 2=chaotic/non-ideal. @@ -29,7 +31,7 @@ CLASSIFY_NAMELIST = """&config netcdffile = 'wout.nc' - notrace_passing = 1 + notrace_passing = {notrace_passing} ntestpart = {n} trace_time = {ttime} sbeg = {sbeg}d0 @@ -138,7 +140,7 @@ def loss_windows( lost_times: np.ndarray, *, prompt_time: float = 1.0e-3, - final_time: float = 3.0e-1, + final_time: float, ) -> dict[str, float | int]: times = np.asarray(lost_times, dtype=float) if times.ndim != 1 or times.size == 0: @@ -217,15 +219,29 @@ def direct_loss_metrics( particle_path = base / "times_lost.dat" if not particle_path.exists(): raise FileNotFoundError(particle_path) + curve_path = base / "confined_fraction.dat" + if not curve_path.exists(): + raise FileNotFoundError(curve_path) particles = np.loadtxt(particle_path, ndmin=2) + curve = np.loadtxt(curve_path, ndmin=2) if particles.shape[0] != ntestpart or particles.shape[1] < 2: raise ValueError(f"unexpected times_lost.dat shape {particles.shape}") + if curve.shape[0] == 0 or curve.shape[1] < 2: + raise ValueError(f"unexpected confined_fraction.dat shape {curve.shape}") expected_ids = np.arange(1, ntestpart + 1) if not np.array_equal(particles[:, 0].astype(int), expected_ids): raise ValueError("times_lost.dat particle indices are not sequential") + trace_endpoint = float(curve[-1, 0]) + if not np.isclose(trace_endpoint, trace_time, rtol=0.0, atol=1.0e-12): + raise ValueError( + f"SIMPLE trace endpoint {trace_endpoint} differs from {trace_time}" + ) metrics = loss_windows( - particles[:, 1], prompt_time=prompt_time, final_time=trace_time + particles[:, 1], prompt_time=prompt_time, final_time=trace_endpoint ) + curve_loss_count = int(round((1.0 - float(curve[-1, 1])) * ntestpart)) + if metrics["total_count"] != curve_loss_count: + raise ValueError("particle loss count disagrees with confinement curve") metrics.update( { "vmec_RZ_scale": float(rz_scale), @@ -234,6 +250,7 @@ def direct_loss_metrics( "simple_sha256": binary_hash, "wout_sha256": file_sha256(wout_path), "seed": int(seed), + "trace_endpoint": trace_endpoint, "workdir": str(base) if keep_workdir else "", } ) @@ -261,6 +278,48 @@ def chaotic_fraction(run: Path, col: int = 4) -> tuple[float, float, int]: return chaotic_trapped, float((topo == 2).mean()), n_tr +def classification_loss_metrics( + run: Path, *, prompt_time: float = 1.0e-3 +) -> dict[str, float | int]: + particles = np.loadtxt(run / "times_lost.dat", ndmin=2) + curve = np.loadtxt(run / "confined_fraction.dat", ndmin=2) + if particles.shape[1] < 2 or curve.shape[0] == 0 or curve.shape[1] < 3: + raise ValueError(f"invalid classification loss output in {run}") + endpoint = float(curve[-1, 0]) + metrics = loss_windows( + particles[:, 1], prompt_time=prompt_time, final_time=endpoint + ) + curve_loss_count = int( + round((1.0 - float(curve[-1, 1]) - float(curve[-1, 2])) * len(particles)) + ) + if metrics["total_count"] != curve_loss_count: + raise ValueError("classification loss count disagrees with curve") + return {**metrics, "trace_endpoint": endpoint} + + +def composite_proxy( + barrier: float, + short_loss: float, + *, + short_weight: float, + short_limit: float | None = None, + excess_penalty: float = 100.0, +) -> float: + values = np.asarray([barrier, short_loss, short_weight, excess_penalty]) + if not np.all(np.isfinite(values)): + raise ValueError("composite proxy inputs must be finite") + if barrier < 0.0 or not 0.0 <= short_loss <= 1.0: + raise ValueError("composite proxy metrics are outside their ranges") + if short_weight < 0.0 or excess_penalty < 0.0: + raise ValueError("composite proxy weights must be nonnegative") + objective = barrier + short_weight * short_loss + if short_limit is not None: + if not np.isfinite(short_limit) or not 0.0 <= short_limit <= 1.0: + raise ValueError("short loss limit must be in [0,1]") + objective += excess_penalty * max(0.0, short_loss - short_limit) ** 2 + return float(objective) + + def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> float: """mu-resolved barrier-breach fraction (lower is better). @@ -305,6 +364,7 @@ def run_classification( facE_al: float = 1.0, trace_time: float = 2.0e-2, seed: int = 12345, + notrace_passing: bool = True, workdir: Path, simple_executable: str | os.PathLike | None = None, timeout_s: float = 3600.0, @@ -315,6 +375,7 @@ def run_classification( (workdir / "simple.in").write_text( CLASSIFY_NAMELIST.format( n=int(ntestpart), + notrace_passing=int(notrace_passing), ttime=_fortran_d(trace_time), sbeg=sbeg, face=_fortran_d(facE_al), @@ -374,6 +435,7 @@ def barrier_metrics( facE_al=facE_al, trace_time=trace_time, seed=seed, + notrace_passing=label == "outer", workdir=base / label, simple_executable=simple_executable, timeout_s=timeout_s, @@ -392,8 +454,7 @@ def barrier_metrics( f"n_trapped_outer_{name}": n_trapped_out, } ) - conf = np.loadtxt(runs["inner"] / "confined_fraction.dat", ndmin=2) - proxy_loss = float(1.0 - conf[-1, 1] - conf[-1, 2]) if conf.size else float("nan") + short_loss = classification_loss_metrics(runs["inner"]) selected = { "barrier_overlap": classifier_metrics[f"barrier_overlap_{classifier}"], "chaotic_trapped_inner": classifier_metrics[ @@ -404,7 +465,11 @@ def barrier_metrics( ], "n_trapped_inner": classifier_metrics[f"n_trapped_inner_{classifier}"], "n_trapped_outer": classifier_metrics[f"n_trapped_outer_{classifier}"], - "proxy_loss_inner": proxy_loss, + "prompt_loss_inner": short_loss["prompt_loss"], + "short_loss_inner": short_loss["total_loss"], + "short_loss_count_inner": short_loss["total_count"], + "classification_trace_endpoint": short_loss["trace_endpoint"], + "proxy_loss_inner": short_loss["total_loss"], "vmec_RZ_scale": float(rz_scale), "vmec_B_scale": float(b_scale), "facE_al": float(facE_al), diff --git a/test_analyze_reactor_calibration.py b/test_analyze_reactor_calibration.py index 3cf1885..8a42f3d 100644 --- a/test_analyze_reactor_calibration.py +++ b/test_analyze_reactor_calibration.py @@ -40,7 +40,7 @@ def main() -> None: first = np.array([1e-3, 2e-3, 3e-1, -1.0]) second = np.array([1e-3, -1.0, 3e-1, -1.0]) - assert paired_se(first, second, "late") > 0.0 + assert paired_se(first, second, "late", 3e-1, 3e-1) > 0.0 print("test_analyze_reactor_calibration: all checks passed") diff --git a/test_simple_barrier.py b/test_simple_barrier.py index bd29d1a..60afe13 100644 --- a/test_simple_barrier.py +++ b/test_simple_barrier.py @@ -10,7 +10,13 @@ import numpy as np -from simple_barrier import barrier_overlap, chaotic_fraction, loss_windows +from simple_barrier import ( + barrier_overlap, + chaotic_fraction, + classification_loss_metrics, + composite_proxy, + loss_windows, +) def write_class_parts( @@ -48,6 +54,20 @@ def main(): assert windows["late_count"] == 1 assert windows["total_count"] == 3 assert windows["total_loss"] == windows["prompt_loss"] + windows["late_loss"] + rounded_endpoint = np.nextafter(0.3, 0.0) + windows = loss_windows( + np.array([2e-3, rounded_endpoint]), final_time=rounded_endpoint + ) + assert windows["late_count"] == 1 + assert windows["total_count"] == 1 + assert composite_proxy(0.1, 0.4, short_weight=0.25) == 0.2 + assert composite_proxy( + 0.1, + 0.5, + short_weight=0.25, + short_limit=0.4, + excess_penalty=100.0, + ) > 1.2 with tempfile.TemporaryDirectory() as tmp: base = Path(tmp) @@ -87,6 +107,22 @@ def main(): ) assert np.isnan(barrier_overlap(inner, dead, nbins=2)) + loss_run = base / "loss" + loss_run.mkdir() + endpoint = np.nextafter(0.02, 0.0) + np.savetxt( + loss_run / "times_lost.dat", + np.array([[1, 5e-4], [2, 5e-3], [3, endpoint], [4, endpoint]]), + ) + np.savetxt( + loss_run / "confined_fraction.dat", + np.array([[endpoint, 0.5, 0.0, 4]]), + ) + loss = classification_loss_metrics(loss_run) + assert loss["prompt_count"] == 1 + assert loss["total_count"] == 2 + assert loss["total_loss"] == 0.5 + print("test_simple_barrier: all checks passed") From 4fded9eddba0df33ee6678bd71515c267d587077 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 07:37:58 +0200 Subject: [PATCH 033/112] Count both SIMPLE survivor channels --- simple_barrier.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/simple_barrier.py b/simple_barrier.py index ffc0c00..71f5abb 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -226,7 +226,7 @@ def direct_loss_metrics( curve = np.loadtxt(curve_path, ndmin=2) if particles.shape[0] != ntestpart or particles.shape[1] < 2: raise ValueError(f"unexpected times_lost.dat shape {particles.shape}") - if curve.shape[0] == 0 or curve.shape[1] < 2: + if curve.shape[0] == 0 or curve.shape[1] < 3: raise ValueError(f"unexpected confined_fraction.dat shape {curve.shape}") expected_ids = np.arange(1, ntestpart + 1) if not np.array_equal(particles[:, 0].astype(int), expected_ids): @@ -239,7 +239,12 @@ def direct_loss_metrics( metrics = loss_windows( particles[:, 1], prompt_time=prompt_time, final_time=trace_endpoint ) - curve_loss_count = int(round((1.0 - float(curve[-1, 1])) * ntestpart)) + curve_loss_count = int( + round( + (1.0 - float(curve[-1, 1]) - float(curve[-1, 2])) + * ntestpart + ) + ) if metrics["total_count"] != curve_loss_count: raise ValueError("particle loss count disagrees with confinement curve") metrics.update( From 611ba170cecbb423062d75c9fce0f3d9c6bb8343 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sat, 11 Jul 2026 07:42:44 +0200 Subject: [PATCH 034/112] Write portable calibration tables --- analyze_reactor_calibration.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/analyze_reactor_calibration.py b/analyze_reactor_calibration.py index fad76c5..7fa1ece 100644 --- a/analyze_reactor_calibration.py +++ b/analyze_reactor_calibration.py @@ -205,7 +205,9 @@ def main() -> None: output = args.out.resolve() output.mkdir(parents=True, exist_ok=False) with (output / "calibration.csv").open("w", newline="") as handle: - writer = csv.DictWriter(handle, fieldnames=list(rows[0])) + writer = csv.DictWriter( + handle, fieldnames=list(rows[0]), lineterminator="\n" + ) writer.writeheader() writer.writerows(rows) proxy_accepted = rho >= 0.5 and agreements >= 3 From bc00a470b79225cb429337db90d2ee7fb64449bc Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Sun, 12 Jul 2026 19:36:00 +0200 Subject: [PATCH 035/112] Add editable NEAT dependency --- pyproject.toml | 2 + uv.lock | 100 +++++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 102 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 97a9e0e..f6c2706 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,6 +14,7 @@ dependencies = [ "netcdf4", "pysimple", "vmec", + "neatstel", ] [tool.uv] @@ -22,3 +23,4 @@ package = false [tool.uv.sources] pysimple = { path = 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/dev/null +++ b/scripts/plot_compare_simple_neat.py @@ -0,0 +1,102 @@ +#!/usr/bin/env python +"""Render the SIMPLE-vs-NEAT comparison figure. + +Runs the direct simple.x reference, NEAT at matched resolution, and NEAT at +its default resolution (multharm=3, ns_s=ns_tp=3, npoiper2=128) on one +equilibrium, then plots the loss-fraction history and the per-orbit loss-time +agreement. Runner conventions live in compare_simple_neat.py. +""" + +import argparse +import sys +import tempfile +from pathlib import Path + +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np + +sys.path.insert(0, str(Path(__file__).resolve().parent)) +sys.path.insert(0, str(Path(__file__).resolve().parents[1])) +from compare_simple_neat import loss_stats, run_direct, run_neat + +import simple_barrier + + +def main(): + ap = argparse.ArgumentParser(description=__doc__) + ap.add_argument("--wout", required=True) + ap.add_argument("--sbeg", type=float, default=0.25) + ap.add_argument("--nparticles", type=int, default=256) + ap.add_argument("--trace-time", type=float, default=1e-2) + ap.add_argument("--nsamples", type=int, default=1000) + ap.add_argument("--scale", choices=["reactor", "none"], default="none") + ap.add_argument("--face-al", type=float, default=1.0) + ap.add_argument("--timeout", type=float, default=7200.0) + ap.add_argument("--out", default="compare_simple_neat.png") + args = ap.parse_args() + + wout = Path(args.wout).expanduser() + if args.scale == "reactor": + rz, b = simple_barrier.reactor_scale(wout) + else: + rz, b = 1.0, 1.0 + + base = Path(tempfile.mkdtemp(prefix="plot_compare_")) + common = dict(sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, + nsamples=args.nsamples, rz=rz, b=b) + direct = run_direct(wout, **common, face=args.face_al, + workdir=base / "direct", timeout_s=args.timeout) + neat_matched = run_neat(wout, **common, matched=True, timeout_s=args.timeout) + neat_default = run_neat(wout, **common, matched=False, timeout_s=args.timeout) + + runs = [ + ("direct simple.x", direct, dict(color="C0", ls="-", lw=2.5)), + ("NEAT, matched resolution", neat_matched, dict(color="C1", ls="--", lw=1.5)), + ("NEAT, default resolution", neat_default, dict(color="C2", ls="-.", lw=1.5)), + ] + + fig, (ax_loss, ax_orbit) = plt.subplots(1, 2, figsize=(10.5, 4.3)) + + for label, run, style in runs: + stats = loss_stats(run, args.trace_time, 1e-4) + loss = 1.0 - run["conf_pass"] - run["conf_trap"] + pos = run["time"] > 0 + ax_loss.semilogx(run["time"][pos], loss[pos], + label=f"{label} ({stats['n_lost']} lost)", **style) + ax_loss.set_xlabel("t [s]") + ax_loss.set_ylabel("loss fraction") + ax_loss.legend(loc="upper left", fontsize=9) + ax_loss.grid(alpha=0.3) + + mask_d = loss_stats(direct, args.trace_time, 1e-4)["lost_mask"] + for label, run, style in runs[1:]: + mask_n = loss_stats(run, args.trace_time, 1e-4)["lost_mask"] + both = mask_d & mask_n + disagree = int((mask_d != mask_n).sum()) + ax_orbit.loglog(direct["times_lost"][both], run["times_lost"][both], + "o", ms=4, alpha=0.6, color=style["color"], + label=f"{label.replace('NEAT, ', '')} " + f"(n={int(both.sum())}, class. disagree={disagree})") + lims = [args.trace_time * 1e-4, args.trace_time] + ax_orbit.plot(lims, lims, color="0.5", lw=1, zorder=0) + ax_orbit.set_xlim(lims); ax_orbit.set_ylim(lims) + ax_orbit.set_xlabel(r"$t_\mathrm{lost}$ direct simple.x [s]") + ax_orbit.set_ylabel(r"$t_\mathrm{lost}$ NEAT [s]") + ax_orbit.legend(loc="upper left", fontsize=9) + ax_orbit.grid(alpha=0.3, which="both") + + scale_txt = "native scale" if args.scale == "none" else "ARIES-CS scale" + fig.suptitle( + f"{wout.name}: {args.nparticles} alphas from s={args.sbeg:g}, " + f"{scale_txt}, trace {args.trace_time:g} s" + ) + fig.tight_layout() + fig.savefig(args.out, dpi=150) + print("wrote", args.out) + + +if __name__ == "__main__": + main() From fa9d5745fd805a4dcda3a9da8f1ccaa9ea73529e Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 00:06:18 +0200 Subject: [PATCH 037/112] Make barrier proxy optimizer-ready --- analyze_reactor_calibration.py | 18 +++-- compare_barrier_overlap.py | 36 +++++++++ evaluate_barrier_proxy.py | 119 ++++++++++++++++++++++++++++ reactor_proxy_calibration.py | 8 +- reactor_proxy_slurm.py | 8 +- simple_barrier.py | 94 +++++++++++++++++++++- test_analyze_reactor_calibration.py | 22 ++++- test_reactor_proxy_calibration.py | 28 ++++++- test_simple_barrier.py | 44 ++++++++++ 9 files changed, 361 insertions(+), 16 deletions(-) create mode 100644 compare_barrier_overlap.py create mode 100644 evaluate_barrier_proxy.py diff --git a/analyze_reactor_calibration.py b/analyze_reactor_calibration.py index 7fa1ece..3b6d8d8 100644 --- a/analyze_reactor_calibration.py +++ b/analyze_reactor_calibration.py @@ -13,7 +13,7 @@ from simple_barrier import loss_windows -FEATURES = ("barrier_overlap_topology", "barrier_overlap_jpar") +FEATURES = ("barrier_overlap_topology",) def load_results(root: Path) -> dict[str, dict]: @@ -115,7 +115,8 @@ def proposal( names: list[str], results: dict[str, dict], predicted: np.ndarray ) -> np.ndarray: index = {name: position for position, name in enumerate(names)} - gradient = None + directions = [] + derivatives = [] minor_radius = None for minus, plus in direction_pairs(names): vector = np.asarray( @@ -123,11 +124,18 @@ def proposal( ) norm = np.linalg.norm(vector) derivative = (predicted[index[plus]] - predicted[index[minus]]) / (2.0 * norm) - contribution = derivative * vector / norm - gradient = contribution if gradient is None else gradient + contribution + directions.append(vector / norm) + derivatives.append(derivative) amplitude = results[plus]["candidate_metadata"]["amplitude_over_a"] minor_radius = norm / amplitude - if gradient is None or minor_radius is None or np.linalg.norm(gradient) == 0.0: + if not directions or minor_radius is None: + raise ValueError("calibration produced no proxy gradient") + matrix = np.vstack(directions) + gram = matrix @ matrix.T + if np.linalg.matrix_rank(gram) != len(directions): + raise ValueError("calibration directions are linearly dependent") + gradient = matrix.T @ np.linalg.solve(gram, np.asarray(derivatives)) + if np.linalg.norm(gradient) == 0.0: raise ValueError("calibration produced no proxy gradient") return -0.005 * minor_radius * gradient / np.linalg.norm(gradient) diff --git a/compare_barrier_overlap.py b/compare_barrier_overlap.py new file mode 100644 index 0000000..9daf0b4 --- /dev/null +++ b/compare_barrier_overlap.py @@ -0,0 +1,36 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +from simple_barrier import paired_barrier_bootstrap + + +def main() -> None: + parser = argparse.ArgumentParser() + parser.add_argument("--reference", type=Path, required=True) + parser.add_argument("--candidate", type=Path, required=True) + parser.add_argument("--out", type=Path, required=True) + parser.add_argument("--bins", type=int, default=16) + parser.add_argument("--replicates", type=int, default=1000) + parser.add_argument("--seed", type=int, default=20260712) + parser.add_argument("--classifier", choices=("jpar", "topology"), default="topology") + args = parser.parse_args() + result = paired_barrier_bootstrap( + args.reference / "inner", + args.reference / "outer", + args.candidate / "inner", + args.candidate / "outer", + nbins=args.bins, + col={"jpar": 3, "topology": 4}[args.classifier], + replicates=args.replicates, + seed=args.seed, + ) + result["proxy_resolved"] = result["change"] <= -2.0 * result["paired_standard_error"] + args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() diff --git a/evaluate_barrier_proxy.py b/evaluate_barrier_proxy.py new file mode 100644 index 0000000..e356e0a --- /dev/null +++ b/evaluate_barrier_proxy.py @@ -0,0 +1,119 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +import os +import shutil +import socket +from datetime import datetime, timezone +from pathlib import Path + +import simple_barrier + + +def evaluate(args: argparse.Namespace) -> None: + if args.particles <= 0 or args.bins <= 0: + raise ValueError("particles and bins must be positive") + if not 0.0 < args.inner_surface < args.outer_surface < 1.0: + raise ValueError("proxy surfaces must satisfy 0 < inner < outer < 1") + executable = args.simple_executable.resolve() + executable_hash = simple_barrier.file_sha256(executable) + if executable_hash != args.simple_sha256: + raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") + wout = args.wout.resolve() + wout_hash = simple_barrier.file_sha256(wout) + if wout_hash != args.wout_sha256: + raise ValueError(f"unexpected equilibrium hash {wout_hash}") + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + rz_scale, b_scale = simple_barrier.reactor_scale(wout) + metrics = simple_barrier.barrier_metrics( + wout, + s_inner=args.inner_surface, + s_outer=args.outer_surface, + ntestpart=args.particles, + rz_scale=rz_scale, + b_scale=b_scale, + facE_al=1.0, + trace_time=args.trace_time, + seed=args.seed, + classifier="topology", + overlap_bins=args.bins, + simple_executable=executable, + keep_workdir=True, + timeout_s=args.timeout, + ) + workdir = Path(str(metrics.pop("workdir"))) + classification = output / "classification" + shutil.move(str(workdir), classification) + for surface in ("inner", "outer"): + _write_execution_record( + classification / surface, + executable, + executable_hash, + wout_hash, + args.seed, + ) + result = { + "status": "ok", + "wout_sha256": wout_hash, + "simple_sha256": executable_hash, + "particles": args.particles, + "seed": args.seed, + "inner_surface": args.inner_surface, + "outer_surface": args.outer_surface, + "overlap_bins": args.bins, + "trace_time": args.trace_time, + "barrier": metrics, + } + (output / "result.json").write_text( + json.dumps(result, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--simple-sha256", required=True) + root.add_argument("--wout-sha256", required=True) + root.add_argument("--particles", type=int, default=3000) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--inner-surface", type=float, default=0.3) + root.add_argument("--outer-surface", type=float, default=0.6) + root.add_argument("--bins", type=int, default=16) + root.add_argument("--trace-time", type=float, default=2.0e-2) + root.add_argument("--timeout", type=float, default=7200.0) + return root + + +def _write_execution_record( + run: Path, + executable: Path, + executable_hash: str, + wout_hash: str, + seed: int, +) -> None: + input_hash = simple_barrier.file_sha256(run / "simple.in") + (run / "output_checksums.txt").write_text( + f"{executable_hash} {executable}\n" + f"{wout_hash} wout.nc\n" + f"{input_hash} simple.in\n" + ) + (run / "execution.txt").write_text( + f"simple_bin={executable}\n" + f"host={socket.gethostname()}\n" + f"slurm_job={os.environ.get('SLURM_JOB_ID', '')}\n" + f"seed={seed}\n" + f"completed={datetime.now(timezone.utc).astimezone().isoformat()}\n" + ) + + +def main() -> None: + evaluate(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py index 6956fab..63f7d87 100644 --- a/reactor_proxy_calibration.py +++ b/reactor_proxy_calibration.py @@ -329,7 +329,7 @@ def evaluate(args: argparse.Namespace) -> None: b_scale=b_scale, facE_al=1.0, trace_time=2.0e-2, - seed=12345, + seed=args.seed, classifier="topology", simple_executable=args.simple_executable, keep_workdir=True, @@ -340,6 +340,8 @@ def evaluate(args: argparse.Namespace) -> None: ntestpart=args.direct_particles, expected_simple_sha256=args.simple_sha256, simple_executable=args.simple_executable, + trace_time=args.direct_trace_time, + seed=args.seed, keep_workdir=True, timeout_s=args.timeout, ) @@ -427,8 +429,10 @@ def parser() -> argparse.ArgumentParser: evaluate_parser.add_argument("--desc-python", type=Path, required=True) evaluate_parser.add_argument("--desc-version", required=True) evaluate_parser.add_argument("--desc-source-sha256", required=True) - evaluate_parser.add_argument("--class-particles", type=int, default=1000) + evaluate_parser.add_argument("--class-particles", type=int, default=3000) evaluate_parser.add_argument("--direct-particles", type=int, default=512) + evaluate_parser.add_argument("--direct-trace-time", type=float, default=3.0e-1) + evaluate_parser.add_argument("--seed", type=int, default=12345) evaluate_parser.add_argument("--timeout", type=float, default=86400.0) evaluate_parser.add_argument("--max-aspect-relative", type=float, default=0.02) evaluate_parser.add_argument("--max-iota-change", type=float, default=0.02) diff --git a/reactor_proxy_slurm.py b/reactor_proxy_slurm.py index 72046ec..1e8d290 100644 --- a/reactor_proxy_slurm.py +++ b/reactor_proxy_slurm.py @@ -68,7 +68,9 @@ def prepare(args: argparse.Namespace) -> None: --desc-version {args.desc_version} \\ --desc-source-sha256 {args.desc_source_sha256} \\ --class-particles {args.class_particles} \\ - --direct-particles {args.direct_particles} + --direct-particles {args.direct_particles} \\ + --direct-trace-time {args.direct_trace_time} \\ + --seed {args.seed} """ (output / "run_calibration.sbatch").write_text(sbatch) @@ -83,8 +85,10 @@ def main() -> None: parser.add_argument("--desc-source-sha256", required=True) parser.add_argument("--simple-executable", required=True) parser.add_argument("--simple-sha256", required=True) - parser.add_argument("--class-particles", type=int, default=1000) + parser.add_argument("--class-particles", type=int, default=3000) parser.add_argument("--direct-particles", type=int, default=512) + parser.add_argument("--direct-trace-time", type=float, default=3.0e-1) + parser.add_argument("--seed", type=int, default=12345) parser.add_argument("--max-concurrent", type=int, default=1) parser.add_argument("--walltime", default="12:00:00") prepare(parser.parse_args()) diff --git a/simple_barrier.py b/simple_barrier.py index 71f5abb..2f69bf6 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -177,8 +177,8 @@ def direct_loss_metrics( ) -> dict[str, float | int | str]: if ntestpart <= 0: raise ValueError("ntestpart must be positive") - if trace_time != 3.0e-1: - raise ValueError("direct calibration trace_time must be 0.3 s") + if trace_time <= prompt_time: + raise ValueError("direct trace_time must exceed prompt_time") simple_x = find_simple_x(simple_executable) binary_hash = file_sha256(simple_x) if binary_hash != expected_simple_sha256: @@ -335,6 +335,20 @@ def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> """ mu_i, topo_i, tr_i = load_classification(inner, col) mu_o, topo_o, tr_o = load_classification(outer, col) + return barrier_overlap_samples(mu_i, topo_i, tr_i, mu_o, topo_o, tr_o, nbins) + + +def barrier_overlap_samples( + mu_i: np.ndarray, + topo_i: np.ndarray, + tr_i: np.ndarray, + mu_o: np.ndarray, + topo_o: np.ndarray, + tr_o: np.ndarray, + nbins: int = 16, +) -> float: + if nbins <= 0: + raise ValueError("nbins must be positive") if tr_i.sum() == 0 or tr_o.sum() == 0: return float("nan") lo = max(mu_i[tr_i].min(), mu_o[tr_o].min()) @@ -355,6 +369,77 @@ def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> return float(m) +def paired_barrier_bootstrap( + reference_inner: Path, + reference_outer: Path, + candidate_inner: Path, + candidate_outer: Path, + *, + nbins: int = 16, + col: int = 4, + replicates: int = 1000, + seed: int = 20260712, +) -> dict[str, float | int]: + if replicates < 2: + raise ValueError("replicates must be at least two") + _require_paired_particle_ids(reference_inner, candidate_inner) + _require_paired_particle_ids(reference_outer, candidate_outer) + reference = ( + load_classification(reference_inner, col), + load_classification(reference_outer, col), + ) + candidate = ( + load_classification(candidate_inner, col), + load_classification(candidate_outer, col), + ) + for ref, cand in zip(reference, candidate, strict=True): + if any(a.shape != b.shape for a, b in zip(ref, cand, strict=True)): + raise ValueError("paired classification arrays have different shapes") + point_reference = barrier_overlap_samples(*reference[0], *reference[1], nbins) + point_candidate = barrier_overlap_samples(*candidate[0], *candidate[1], nbins) + generator = np.random.default_rng(seed) + changes = [] + n_inner = len(reference[0][0]) + n_outer = len(reference[1][0]) + for _ in range(replicates): + inner_index = generator.integers(0, n_inner, size=n_inner) + outer_index = generator.integers(0, n_outer, size=n_outer) + ref_value = barrier_overlap_samples( + *(array[inner_index] for array in reference[0]), + *(array[outer_index] for array in reference[1]), + nbins, + ) + candidate_value = barrier_overlap_samples( + *(array[inner_index] for array in candidate[0]), + *(array[outer_index] for array in candidate[1]), + nbins, + ) + change = candidate_value - ref_value + if np.isfinite(change): + changes.append(change) + if len(changes) < 2: + raise ValueError("paired bootstrap produced fewer than two finite replicates") + return { + "reference": point_reference, + "candidate": point_candidate, + "change": point_candidate - point_reference, + "paired_standard_error": float(np.std(changes, ddof=1)), + "finite_replicates": len(changes), + "requested_replicates": replicates, + "bootstrap_seed": seed, + "bins": nbins, + "classifier_column": col, + } + + +def _require_paired_particle_ids(reference: Path, candidate: Path) -> None: + for name in ("class_parts.dat", "times_lost.dat"): + reference_ids = np.loadtxt(reference / name, ndmin=2)[:, 0].astype(int) + candidate_ids = np.loadtxt(candidate / name, ndmin=2)[:, 0].astype(int) + if not np.array_equal(reference_ids, candidate_ids): + raise ValueError(f"paired {name} particle IDs differ") + + def _fortran_d(value: float) -> str: return f"{float(value):.16g}".replace("e", "d").replace("E", "d") @@ -421,6 +506,7 @@ def barrier_metrics( trace_time: float = 2.0e-2, seed: int = 12345, classifier: str = "topology", + overlap_bins: int = 16, simple_executable: str | os.PathLike | None = None, keep_workdir: bool = False, timeout_s: float = 3600.0, @@ -447,7 +533,9 @@ def barrier_metrics( ) classifier_metrics = {} for name, col in CLASS_COL.items(): - overlap = barrier_overlap(runs["inner"], runs["outer"], col=col) + overlap = barrier_overlap( + runs["inner"], runs["outer"], nbins=overlap_bins, col=col + ) chaotic_in, _, n_trapped_in = chaotic_fraction(runs["inner"], col=col) chaotic_out, _, n_trapped_out = chaotic_fraction(runs["outer"], col=col) classifier_metrics.update( diff --git a/test_analyze_reactor_calibration.py b/test_analyze_reactor_calibration.py index 8a42f3d..ea02622 100644 --- a/test_analyze_reactor_calibration.py +++ b/test_analyze_reactor_calibration.py @@ -24,10 +24,10 @@ def main() -> None: agreements, count = cross_validate(names, x, y, penalty=0.01) assert (agreements, count) == (4, 4) - results = {"base": {"candidate_metadata": {"perturbation": [0.0, 0.0]}}} + results = {"base": {"candidate_metadata": {"perturbation": [0.0, 0.0, 0.0, 0.0]}}} for index in range(4): - vector = np.zeros(2) - vector[index % 2] = 0.005 + vector = np.zeros(4) + vector[index] = 0.005 for sign, factor in (("minus", -1.0), ("plus", 1.0)): results[f"d{index:02d}_{sign}"] = { "candidate_metadata": { @@ -38,6 +38,22 @@ def main() -> None: step = proposal(names, results, model["prediction"]) np.testing.assert_allclose(np.linalg.norm(step), 0.005) + nonorthogonal = np.array( + [[1.0, 0.0, 0.0, 0.0], [1.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 1.0, 1.0]] + ) + nonorthogonal /= np.linalg.norm(nonorthogonal, axis=1)[:, None] + gradient = np.array([0.4, -0.2, 0.1, 0.3]) + predictions = np.zeros(len(names)) + for index, direction in enumerate(nonorthogonal): + for sign, factor in (("minus", -1.0), ("plus", 1.0)): + name = f"d{index:02d}_{sign}" + results[name]["candidate_metadata"]["perturbation"] = ( + factor * 0.005 * direction + ).tolist() + predictions[names.index(name)] = factor * 0.005 * direction @ gradient + step = proposal(names, results, predictions) + np.testing.assert_allclose(step, -0.005 * gradient / np.linalg.norm(gradient)) + first = np.array([1e-3, 2e-3, 3e-1, -1.0]) second = np.array([1e-3, -1.0, 3e-1, -1.0]) assert paired_se(first, second, "late", 3e-1, 3e-1) > 0.0 diff --git a/test_reactor_proxy_calibration.py b/test_reactor_proxy_calibration.py index 7aed627..bb498c4 100644 --- a/test_reactor_proxy_calibration.py +++ b/test_reactor_proxy_calibration.py @@ -5,7 +5,7 @@ import numpy as np -from reactor_proxy_calibration import candidate_specs, geometry_constraints, write_json +from reactor_proxy_calibration import candidate_specs, geometry_constraints, parser, write_json def main() -> None: @@ -51,6 +51,32 @@ def main() -> None: pass else: raise AssertionError("strict JSON accepted NaN") + args = parser().parse_args( + [ + "evaluate", + "--candidate", + "/tmp/candidate", + "--out", + "/tmp/result", + "--simple-executable", + "/tmp/simple.x", + "--simple-sha256", + "0" * 64, + "--desc-python", + "/tmp/python", + "--desc-version", + "test", + "--desc-source-sha256", + "1" * 64, + "--direct-trace-time", + "0.02", + "--seed", + "22345", + ] + ) + assert args.class_particles == 3000 + assert args.direct_trace_time == 0.02 + assert args.seed == 22345 print("test_reactor_proxy_calibration: all checks passed") diff --git a/test_simple_barrier.py b/test_simple_barrier.py index 60afe13..88fd0ee 100644 --- a/test_simple_barrier.py +++ b/test_simple_barrier.py @@ -10,12 +10,14 @@ import numpy as np +from evaluate_barrier_proxy import parser as barrier_parser from simple_barrier import ( barrier_overlap, chaotic_fraction, classification_loss_metrics, composite_proxy, loss_windows, + paired_barrier_bootstrap, ) @@ -45,6 +47,23 @@ def write_class_parts( def main(): + args = barrier_parser().parse_args( + [ + "--wout", + "/tmp/wout.nc", + "--out", + "/tmp/output", + "--simple-executable", + "/tmp/simple.x", + "--simple-sha256", + "0" * 64, + "--wout-sha256", + "1" * 64, + ] + ) + assert args.particles == 3000 + assert args.seed == 12345 + assert (args.inner_surface, args.outer_surface, args.bins) == (0.3, 0.6, 16) windows = loss_windows( np.array([-1.0, 5e-4, 1e-3, 2e-3, 0.3, 0.31]), prompt_time=1e-3, @@ -107,6 +126,31 @@ def main(): ) assert np.isnan(barrier_overlap(inner, dead, nbins=2)) + candidate_inner = write_class_parts( + base / "candidate_inner", + mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], + topology=[1, 1, 1, 1, 1, 2, 1, 1, 1], + trap_par=[1, 1, 1, 1, 1, 1, 1, 1, -1], + jpar=[1] * 9, + ) + candidate_outer = write_class_parts( + base / "candidate_outer", + mu=[0.1, 0.3, 0.45, 0.55, 0.7, 0.9], + topology=[2, 1, 2, 1, 2, 1], + ) + comparison = paired_barrier_bootstrap( + inner, + outer, + candidate_inner, + candidate_outer, + nbins=2, + replicates=50, + seed=7, + ) + assert comparison["candidate"] < comparison["reference"] + assert comparison["change"] < 0.0 + assert comparison["paired_standard_error"] > 0.0 + loss_run = base / "loss" loss_run.mkdir() endpoint = np.nextafter(0.02, 0.0) From bc049178030150a2c0f5b8211585dca95904f536 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 03:20:14 +0200 Subject: [PATCH 038/112] Add isolated direct-loss evaluator --- evaluate_barrier_proxy.py | 4 +- evaluate_direct_loss.py | 83 +++++++++++++++++++++++++++++++++++++++ test_simple_barrier.py | 19 +++++++++ 3 files changed, 104 insertions(+), 2 deletions(-) create mode 100644 evaluate_direct_loss.py diff --git a/evaluate_barrier_proxy.py b/evaluate_barrier_proxy.py index e356e0a..9451c19 100644 --- a/evaluate_barrier_proxy.py +++ b/evaluate_barrier_proxy.py @@ -48,7 +48,7 @@ def evaluate(args: argparse.Namespace) -> None: classification = output / "classification" shutil.move(str(workdir), classification) for surface in ("inner", "outer"): - _write_execution_record( + write_execution_record( classification / surface, executable, executable_hash, @@ -89,7 +89,7 @@ def parser() -> argparse.ArgumentParser: return root -def _write_execution_record( +def write_execution_record( run: Path, executable: Path, executable_hash: str, diff --git a/evaluate_direct_loss.py b/evaluate_direct_loss.py new file mode 100644 index 0000000..dcdb496 --- /dev/null +++ b/evaluate_direct_loss.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +import shutil +from pathlib import Path + +import simple_barrier +from evaluate_barrier_proxy import write_execution_record + + +def evaluate(args: argparse.Namespace) -> None: + if args.particles <= 0: + raise ValueError("particles must be positive") + if not 0.0 < args.birth_surface < 1.0: + raise ValueError("birth surface must satisfy 0 < s < 1") + if not 0.0 < args.prompt_time < args.trace_time: + raise ValueError("loss windows must satisfy 0 < prompt < trace") + executable = args.simple_executable.resolve() + executable_hash = simple_barrier.file_sha256(executable) + if executable_hash != args.simple_sha256: + raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") + wout = args.wout.resolve() + wout_hash = simple_barrier.file_sha256(wout) + if wout_hash != args.wout_sha256: + raise ValueError(f"unexpected equilibrium hash {wout_hash}") + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + metrics = simple_barrier.direct_loss_metrics( + wout, + ntestpart=args.particles, + expected_simple_sha256=executable_hash, + trace_time=args.trace_time, + prompt_time=args.prompt_time, + sbeg=args.birth_surface, + seed=args.seed, + simple_executable=executable, + keep_workdir=True, + timeout_s=args.timeout, + ) + workdir = Path(str(metrics.pop("workdir"))) + direct = output / "direct" + shutil.move(str(workdir), direct) + write_execution_record(direct, executable, executable_hash, wout_hash, args.seed) + result = { + "status": "ok", + "wout_sha256": wout_hash, + "simple_sha256": executable_hash, + "particles": args.particles, + "seed": args.seed, + "birth_surface": args.birth_surface, + "prompt_time": args.prompt_time, + "trace_time": args.trace_time, + "direct": metrics, + } + (output / "result.json").write_text( + json.dumps(result, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--simple-sha256", required=True) + root.add_argument("--wout-sha256", required=True) + root.add_argument("--particles", type=int, default=1024) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--birth-surface", type=float, default=0.3) + root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--trace-time", type=float, default=3.0e-1) + root.add_argument("--timeout", type=float, default=86400.0) + return root + + +def main() -> None: + evaluate(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_simple_barrier.py b/test_simple_barrier.py index 88fd0ee..16f7eb6 100644 --- a/test_simple_barrier.py +++ b/test_simple_barrier.py @@ -11,6 +11,7 @@ import numpy as np from evaluate_barrier_proxy import parser as barrier_parser +from evaluate_direct_loss import parser as direct_parser from simple_barrier import ( barrier_overlap, chaotic_fraction, @@ -64,6 +65,24 @@ def main(): assert args.particles == 3000 assert args.seed == 12345 assert (args.inner_surface, args.outer_surface, args.bins) == (0.3, 0.6, 16) + direct_args = direct_parser().parse_args( + [ + "--wout", + "/tmp/wout.nc", + "--out", + "/tmp/output", + "--simple-executable", + "/tmp/simple.x", + "--simple-sha256", + "0" * 64, + "--wout-sha256", + "1" * 64, + ] + ) + assert direct_args.particles == 1024 + assert direct_args.seed == 12345 + assert (direct_args.birth_surface, direct_args.prompt_time) == (0.3, 1.0e-3) + assert direct_args.trace_time == 0.3 windows = loss_windows( np.array([-1.0, 5e-4, 1e-3, 2e-3, 0.3, 0.31]), prompt_time=1e-3, From 88115a685eb1c5df1237a20a7b5d04c52dc7c511 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 04:34:29 +0200 Subject: [PATCH 039/112] Record SIMPLE and NEAT comparison results --- scripts/compare_simple_neat.py | 34 +++++++++++++++++++++++++---- scripts/plot_compare_simple_neat.py | 9 ++++---- 2 files changed, 35 insertions(+), 8 deletions(-) diff --git a/scripts/compare_simple_neat.py b/scripts/compare_simple_neat.py index 45c3b74..1734635 100644 --- a/scripts/compare_simple_neat.py +++ b/scripts/compare_simple_neat.py @@ -17,6 +17,7 @@ """ import argparse +import json import subprocess import sys import tempfile @@ -58,7 +59,10 @@ """ -def run_direct(wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, timeout_s): +def run_direct( + wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, timeout_s, + simple_executable, +): import shutil workdir.mkdir(parents=True, exist_ok=True) @@ -74,7 +78,7 @@ def run_direct(wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, tim b=f"{b:.16g}".replace("e", "d"), ) ) - simple_x = simple_barrier.find_simple_x() + simple_x = simple_barrier.find_simple_x(simple_executable) completed = subprocess.run( [str(simple_x)], cwd=str(workdir), capture_output=True, text=True, timeout=timeout_s, @@ -92,7 +96,10 @@ def run_direct(wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, tim } -def run_neat(wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s): +def run_neat( + wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s, + simple_executable, +): from neat.fields import Simple from neat.tracing import ChargedParticleEnsemble, ParticleEnsembleOrbit_Simple @@ -103,7 +110,7 @@ def run_neat(wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s): multharm=7 if matched else 3, ns_s=5 if matched else 3, ns_tp=5 if matched else 3, - simple_executable=str(simple_barrier.find_simple_x()), + simple_executable=str(simple_barrier.find_simple_x(simple_executable)), ) particles = ChargedParticleEnsemble(r_initial=sbeg) orbits = ParticleEnsembleOrbit_Simple( @@ -153,6 +160,8 @@ def main(): help="run NEAT at the direct runner's resolution") ap.add_argument("--timeout", type=float, default=3600.0) ap.add_argument("--keep-workdir", action="store_true") + ap.add_argument("--simple-executable") + ap.add_argument("--out", type=Path) args = ap.parse_args() wout = Path(args.wout).expanduser() @@ -165,15 +174,18 @@ def main(): f"neat_resolution={'matched' if args.matched else 'default'}") base = Path(tempfile.mkdtemp(prefix="compare_simple_neat_")) + simple_executable = simple_barrier.find_simple_x(args.simple_executable) direct = run_direct( wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, nsamples=args.nsamples, rz=rz, b=b, face=args.face_al, workdir=base / "direct", timeout_s=args.timeout, + simple_executable=simple_executable, ) neat = run_neat( wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, nsamples=args.nsamples, rz=rz, b=b, matched=args.matched, timeout_s=args.timeout, + simple_executable=simple_executable, ) sd = loss_stats(direct, args.trace_time, args.t_prompt) @@ -198,6 +210,20 @@ def main(): else: print("particle counts differ; skipping per-particle comparison") + result = { + "wout_sha256": simple_barrier.file_sha256(wout), + "simple_sha256": simple_barrier.file_sha256(simple_executable), + "particles": args.nparticles, + "trace_time": args.trace_time, + "matched_resolution": args.matched, + "direct": {key: sd[key] for key in ("loss_total", "loss_prompt", "n_lost")}, + "neat": {key: sn[key] for key in ("loss_total", "loss_prompt", "n_lost")}, + "max_confined_fraction_difference": float(np.max(np.abs(loss_d - loss_n))), + "particle_status_agreement": int(agree.sum()) if len(direct["times_lost"]) == len(neat["times_lost"]) else None, + } + if args.out is not None: + args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") + if args.keep_workdir: print("direct workdir:", base / "direct") else: diff --git a/scripts/plot_compare_simple_neat.py b/scripts/plot_compare_simple_neat.py index b97b4f6..799a4cb 100644 --- a/scripts/plot_compare_simple_neat.py +++ b/scripts/plot_compare_simple_neat.py @@ -16,8 +16,6 @@ matplotlib.use("Agg") import matplotlib.pyplot as plt -import numpy as np - sys.path.insert(0, str(Path(__file__).resolve().parent)) sys.path.insert(0, str(Path(__file__).resolve().parents[1])) from compare_simple_neat import loss_stats, run_direct, run_neat @@ -36,6 +34,7 @@ def main(): ap.add_argument("--face-al", type=float, default=1.0) ap.add_argument("--timeout", type=float, default=7200.0) ap.add_argument("--out", default="compare_simple_neat.png") + ap.add_argument("--simple-executable") args = ap.parse_args() wout = Path(args.wout).expanduser() @@ -46,7 +45,8 @@ def main(): base = Path(tempfile.mkdtemp(prefix="plot_compare_")) common = dict(sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, - nsamples=args.nsamples, rz=rz, b=b) + nsamples=args.nsamples, rz=rz, b=b, + simple_executable=args.simple_executable) direct = run_direct(wout, **common, face=args.face_al, workdir=base / "direct", timeout_s=args.timeout) neat_matched = run_neat(wout, **common, matched=True, timeout_s=args.timeout) @@ -82,7 +82,8 @@ def main(): f"(n={int(both.sum())}, class. disagree={disagree})") lims = [args.trace_time * 1e-4, args.trace_time] ax_orbit.plot(lims, lims, color="0.5", lw=1, zorder=0) - ax_orbit.set_xlim(lims); ax_orbit.set_ylim(lims) + ax_orbit.set_xlim(lims) + ax_orbit.set_ylim(lims) ax_orbit.set_xlabel(r"$t_\mathrm{lost}$ direct simple.x [s]") ax_orbit.set_ylabel(r"$t_\mathrm{lost}$ NEAT [s]") ax_orbit.legend(loc="upper left", fontsize=9) From fabd57eccfdf02089b9d94b47df58d180be281b4 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 07:56:52 +0200 Subject: [PATCH 040/112] Add data-informed direct-loss evaluator --- data_informed_surface.py | 322 ++++++++++++++++++++++++++++++ evaluate_threshold_loss.py | 109 +++++++++++ fit_data_informed_charts.py | 176 +++++++++++++++++ loss_threshold_objective.py | 60 ++++++ pyproject.toml | 11 ++ test_data_informed_surface.py | 78 ++++++++ test_threshold_loss.py | 62 ++++++ uv.lock | 355 ++++++++++++++++++++++++++++++++++ 8 files changed, 1173 insertions(+) create mode 100644 data_informed_surface.py create mode 100644 evaluate_threshold_loss.py create mode 100644 fit_data_informed_charts.py create mode 100644 loss_threshold_objective.py create mode 100644 test_data_informed_surface.py create mode 100644 test_threshold_loss.py diff --git a/data_informed_surface.py b/data_informed_surface.py new file mode 100644 index 0000000..7bdcb43 --- /dev/null +++ b/data_informed_surface.py @@ -0,0 +1,322 @@ +from __future__ import annotations + +import hashlib +from dataclasses import dataclass +from pathlib import Path + +import h5py +import numpy as np +from scipy import optimize +from weightedpca import WeightedPCA, WeightedQuantileTransformer + + +@dataclass(frozen=True, slots=True) +class WeightedSurfaceTransform: + n_theta: int + n_phi: int + mean: np.ndarray + components: np.ndarray + references: np.ndarray + quantiles: np.ndarray + explained_variance: np.ndarray + source_sha256: str + + @property + def dimension(self) -> int: + return len(self.components) + + def decode(self, unit: np.ndarray, margin: float = 0.0) -> np.ndarray: + values = _unit_values(unit, self.dimension, margin) + probabilities = margin + (1.0 - 2.0 * margin) * values + scores = np.array( + [ + np.interp(probabilities[index], self.references, self.quantiles[:, index]) + for index in range(self.dimension) + ] + ) + return self.mean + scores @ self.components + + def encode(self, real_space: np.ndarray, margin: float = 0.0) -> np.ndarray: + values = np.asarray(real_space, dtype=float) + if values.shape != self.mean.shape or not np.isfinite(values).all(): + raise ValueError("real-space surface vector has the wrong shape") + scores = (values - self.mean) @ self.components.T + probabilities = np.array( + [ + np.interp(scores[index], self.quantiles[:, index], self.references) + for index in range(self.dimension) + ] + ) + unit = (probabilities - margin) / (1.0 - 2.0 * margin) + if np.any((unit < 0.0) | (unit > 1.0)): + raise ValueError("surface lies outside the quantile margin") + return unit + + def decode_anchored( + self, unit: np.ndarray, anchor: np.ndarray, margin: float = 0.0 + ) -> np.ndarray: + values = _unit_values(unit, self.dimension, margin) + base = _real_space_values(anchor, self.mean.shape) + probabilities = margin + (1.0 - 2.0 * margin) * values + scores = _interpolate_columns(probabilities, self.references, self.quantiles) + medians = _interpolate_columns( + np.full(self.dimension, 0.5), self.references, self.quantiles + ) + return base + (scores - medians) @ self.components + + def encode_anchored( + self, real_space: np.ndarray, anchor: np.ndarray, margin: float = 0.0 + ) -> np.ndarray: + values = _real_space_values(real_space, self.mean.shape) + base = _real_space_values(anchor, self.mean.shape) + delta_scores = (values - base) @ self.components.T + medians = _interpolate_columns( + np.full(self.dimension, 0.5), self.references, self.quantiles + ) + probabilities = np.array( + [ + np.interp( + medians[index] + delta_scores[index], + self.quantiles[:, index], + self.references, + ) + for index in range(self.dimension) + ] + ) + unit = (probabilities - margin) / (1.0 - 2.0 * margin) + if np.any((unit < 0.0) | (unit > 1.0)): + raise ValueError("surface lies outside the anchored quantile margin") + return unit + + def save(self, path: Path) -> None: + np.savez_compressed( + path, + n_theta=np.array(self.n_theta), + n_phi=np.array(self.n_phi), + mean=self.mean, + components=self.components, + references=self.references, + quantiles=self.quantiles, + explained_variance=self.explained_variance, + source_sha256=np.array(self.source_sha256), + ) + + +def fit_weighted_surface_transform(path: Path, dimension: int) -> WeightedSurfaceTransform: + source = Path(path) + with h5py.File(source, "r") as archive: + if not {"data", "weights", "n_theta", "n_phi"} <= set(archive): + raise ValueError("weighted surface data inventory is incomplete") + data = np.asarray(archive["data"], dtype=float) + weights = np.asarray(archive["weights"], dtype=float) + n_theta = int(archive["n_theta"][()]) + n_phi = int(archive["n_phi"][()]) + _validate_training_data(data, weights, n_theta, n_phi, dimension) + pca = WeightedPCA(dimension).fit(data, sample_weight=weights) + components = np.asarray(pca.components_, dtype=float).copy() + scores = (data - pca.mean_) @ components.T + quantile = WeightedQuantileTransformer(subsample=None).fit( + scores, sample_weight=weights + ) + transform = WeightedSurfaceTransform( + n_theta, + n_phi, + np.asarray(pca.mean_, dtype=float), + components, + np.asarray(quantile.references_, dtype=float), + np.asarray(quantile.quantiles_, dtype=float), + np.asarray(pca.explained_variance_ratio_, dtype=float), + _file_sha256(source), + ) + validate_transform(transform) + return transform + + +def load_weighted_surface_transform(path: Path) -> WeightedSurfaceTransform: + with np.load(path, allow_pickle=False) as archive: + expected = { + "n_theta", + "n_phi", + "mean", + "components", + "references", + "quantiles", + "explained_variance", + "source_sha256", + } + if set(archive.files) != expected: + raise ValueError("weighted surface transform inventory differs") + transform = WeightedSurfaceTransform( + int(archive["n_theta"]), + int(archive["n_phi"]), + np.asarray(archive["mean"]), + np.asarray(archive["components"]), + np.asarray(archive["references"]), + np.asarray(archive["quantiles"]), + np.asarray(archive["explained_variance"]), + str(archive["source_sha256"]), + ) + validate_transform(transform) + return transform + + +def surface_from_unit( + transform: WeightedSurfaceTransform, + unit: np.ndarray, + *, + nfp: int, + major_radius: float, + minor_radius: float, + mpol: int = 6, + ntor: int = 6, + margin: float = 0.0, + exact_radii: bool = True, + anchor: np.ndarray | None = None, +): + from simsopt.geo import SurfaceRZFourier + + surface = SurfaceRZFourier.from_nphi_ntheta( + nfp=nfp, + mpol=mpol, + ntor=ntor, + range="half period", + ntheta=transform.n_theta, + nphi=transform.n_phi, + ) + normalized = ( + transform.decode(unit, margin) + if anchor is None + else transform.decode_anchored(unit, anchor, margin) + ) + surface.least_squares_fit(_cartesian_grid(surface, normalized, major_radius, minor_radius)) + if exact_radii: + _enforce_radii(surface, major_radius, minor_radius) + return surface + + +def normalized_surface_grid(surface, transform: WeightedSurfaceTransform) -> np.ndarray: + from simsopt.geo import SurfaceRZFourier + + grid = SurfaceRZFourier.from_nphi_ntheta( + nfp=surface.nfp, + mpol=surface.mpol, + ntor=surface.ntor, + range="half period", + ntheta=transform.n_theta, + nphi=transform.n_phi, + ) + sampled = SurfaceRZFourier( + nfp=surface.nfp, + stellsym=surface.stellsym, + mpol=surface.mpol, + ntor=surface.ntor, + quadpoints_phi=grid.quadpoints_phi, + quadpoints_theta=grid.quadpoints_theta, + dofs=surface.dofs, + ) + gamma = sampled.gamma() + radius = np.hypot(gamma[:, :, 0], gamma[:, :, 1]) + major = surface.major_radius() + minor = surface.minor_radius() + return np.concatenate( + (((radius - major) / minor).ravel(), (gamma[:, :, 2] / minor).ravel()) + ) + + +def validate_transform(transform: WeightedSurfaceTransform) -> None: + size = 2 * transform.n_theta * transform.n_phi + if ( + min(transform.n_theta, transform.n_phi, transform.dimension) < 1 + or transform.mean.shape != (size,) + or transform.components.shape != (transform.dimension, size) + or transform.quantiles.shape != (len(transform.references), transform.dimension) + or transform.explained_variance.shape != (transform.dimension,) + or len(transform.source_sha256) != 64 + ): + raise ValueError("weighted surface transform shapes differ") + arrays = ( + transform.mean, + transform.components, + transform.references, + transform.quantiles, + transform.explained_variance, + ) + if not all(np.isfinite(value).all() for value in arrays): + raise ValueError("weighted surface transform contains nonfinite values") + if np.any(np.diff(transform.references) <= 0.0) or np.any( + np.diff(transform.quantiles, axis=0) < 0.0 + ): + raise ValueError("weighted surface quantiles are not monotone") + np.testing.assert_allclose( + transform.components @ transform.components.T, + np.eye(transform.dimension), + rtol=0.0, + atol=1.0e-12, + ) + + +def _validate_training_data(data, weights, n_theta, n_phi, dimension) -> None: + if ( + data.ndim != 2 + or data.shape[1] != 2 * n_theta * n_phi + or weights.shape != (len(data),) + or not np.isfinite(data).all() + or not np.isfinite(weights).all() + or np.any(weights <= 0.0) + or not 1 <= dimension <= min(data.shape) + ): + raise ValueError("weighted surface training data are invalid") + + +def _unit_values(unit, dimension, margin) -> np.ndarray: + values = np.asarray(unit, dtype=float) + if ( + values.shape != (dimension,) + or not np.isfinite(values).all() + or np.any((values < 0.0) | (values > 1.0)) + or not 0.0 <= margin < 0.5 + ): + raise ValueError("surface coordinates or quantile margin are invalid") + return values + + +def _real_space_values(values, shape) -> np.ndarray: + array = np.asarray(values, dtype=float) + if array.shape != shape or not np.isfinite(array).all(): + raise ValueError("real-space surface vector has the wrong shape") + return array + + +def _interpolate_columns(values, references, quantiles) -> np.ndarray: + return np.array( + [ + np.interp(values[index], references, quantiles[:, index]) + for index in range(len(values)) + ] + ) + + +def _cartesian_grid(surface, normalized, major, minor) -> np.ndarray: + count = surface.quadpoints_phi.size * surface.quadpoints_theta.size + radius = normalized[:count].reshape((surface.quadpoints_phi.size, -1)) * minor + major + vertical = normalized[count:].reshape((surface.quadpoints_phi.size, -1)) * minor + angle = 2.0 * np.pi * surface.quadpoints_phi[:, None] + return np.stack((radius * np.cos(angle), radius * np.sin(angle), vertical), axis=2) + + +def _enforce_radii(surface, major_radius: float, minor_radius: float) -> None: + target_aspect = major_radius / minor_radius + + def residual(value): + dofs = surface.x.copy() + dofs[0] = value + surface.x = dofs + return surface.aspect_ratio() - target_aspect + + root = optimize.newton(residual, x0=major_radius) + residual(root) + surface.x = surface.x * (minor_radius / surface.minor_radius()) + + +def _file_sha256(path: Path) -> str: + return hashlib.sha256(path.read_bytes()).hexdigest() diff --git a/evaluate_threshold_loss.py b/evaluate_threshold_loss.py new file mode 100644 index 0000000..d19e667 --- /dev/null +++ b/evaluate_threshold_loss.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +import shutil +from pathlib import Path + +import numpy as np + +import simple_barrier +from evaluate_barrier_proxy import write_execution_record +from loss_threshold_objective import threshold_crossing, threshold_objective + + +def evaluate(args: argparse.Namespace) -> None: + validate(args) + executable = args.simple_executable.resolve() + executable_hash = simple_barrier.file_sha256(executable) + if executable_hash != args.simple_sha256: + raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") + wout = args.wout.resolve() + wout_hash = simple_barrier.file_sha256(wout) + if wout_hash != args.wout_sha256: + raise ValueError(f"unexpected equilibrium hash {wout_hash}") + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + metrics = simple_barrier.direct_loss_metrics( + wout, + ntestpart=args.particles, + expected_simple_sha256=executable_hash, + trace_time=args.trace_time, + prompt_time=args.prompt_time, + sbeg=args.birth_surface, + seed=args.seed, + simple_executable=executable, + keep_workdir=True, + timeout_s=args.timeout, + ) + workdir = Path(str(metrics.pop("workdir"))) + direct = output / "direct" + shutil.move(str(workdir), direct) + write_execution_record(direct, executable, executable_hash, wout_hash, args.seed) + curve = np.loadtxt(direct / "confined_fraction.dat", ndmin=2) + crossing = threshold_crossing(curve, args.loss_threshold) + objective = threshold_objective( + metrics["total_loss"], + args.trace_time, + args.loss_threshold, + crossing_time=crossing, + epsilon=args.epsilon, + ) + result = { + "status": "ok", + "wout_sha256": wout_hash, + "simple_sha256": executable_hash, + "particles": args.particles, + "seed": args.seed, + "birth_surface": args.birth_surface, + "prompt_time": args.prompt_time, + "trace_time": args.trace_time, + "loss_threshold": args.loss_threshold, + "epsilon": args.epsilon, + "objective": objective, + "crossing_time": crossing, + "full_trace_completed": True, + "late_constraint_available": True, + "direct": metrics, + } + (output / "result.json").write_text( + json.dumps(result, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def validate(args: argparse.Namespace) -> None: + if args.particles <= 0: + raise ValueError("particles must be positive") + if not 0.0 < args.birth_surface < 1.0: + raise ValueError("birth surface must satisfy 0 < s < 1") + if not 0.0 < args.prompt_time < args.trace_time: + raise ValueError("prompt time must precede the trace endpoint") + if not 0.0 < args.loss_threshold < 1.0 or args.epsilon <= 0.0: + raise ValueError("loss threshold and epsilon are outside their ranges") + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--simple-sha256", required=True) + root.add_argument("--wout-sha256", required=True) + root.add_argument("--particles", type=int, default=1024) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--birth-surface", type=float, default=0.3) + root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--trace-time", type=float, default=3.0e-1) + root.add_argument("--loss-threshold", type=float, default=0.38) + root.add_argument("--epsilon", type=float, default=1.0e-6) + root.add_argument("--timeout", type=float, default=86400.0) + return root + + +def main() -> None: + evaluate(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/fit_data_informed_charts.py b/fit_data_informed_charts.py new file mode 100644 index 0000000..0603715 --- /dev/null +++ b/fit_data_informed_charts.py @@ -0,0 +1,176 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import hashlib +import json +from pathlib import Path + +import h5py +import numpy as np +from scipy.stats import qmc + +from data_informed_surface import ( + fit_weighted_surface_transform, + normalized_surface_grid, + surface_from_unit, +) + +WEIGHTEDPCA_COMMIT = "6c7b83dd6b245f14dbdbb8abeff70f62f75ec8d8" + + +def fit(args: argparse.Namespace) -> None: + from simsopt.mhd import Vmec + + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + base = Vmec(str(args.base_input.resolve()), verbose=False).boundary + source_inventory = _source_inventory(args.source) + charts = [] + for dimension in args.dimensions: + transform = fit_weighted_surface_transform(args.source, dimension) + anchor = normalized_surface_grid(base, transform) + sidecar = output / f"weighted-pca-d{dimension}.npz" + transform.save(sidecar) + audit = _audit(transform, anchor, base, args, dimension) + charts.append( + { + "dimension": dimension, + "explained_variance_fraction": float( + np.sum(transform.explained_variance) + ), + "sidecar": sidecar.name, + "sidecar_sha256": _file_sha256(sidecar), + **audit, + } + ) + manifest = { + "schema_name": "alpha-loss.data-informed-charts", + "schema_version": 1, + "method": "Landreman weighted real-space PCA and inverse marginal quantiles", + "adaptation": "quantile displacements anchored at the ALPES reference", + "weightedpca_commit": WEIGHTEDPCA_COMMIT, + "source": source_inventory, + "base_input_sha256": _file_sha256(args.base_input), + "nfp": base.nfp, + "stellarator_symmetry": base.stellsym, + "major_radius": base.major_radius(), + "minor_radius": base.minor_radius(), + "mpol": args.mpol, + "ntor": args.ntor, + "quantile_margin": args.margin, + "sobol_seed": args.seed, + "sobol_points": 2**args.audit_power, + "charts": charts, + } + (output / "manifest.json").write_text( + json.dumps(manifest, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def _audit(transform, anchor, base, args, dimension) -> dict[str, float | int]: + center = surface_from_unit( + transform, + np.full(dimension, 0.5), + nfp=base.nfp, + major_radius=base.major_radius(), + minor_radius=base.minor_radius(), + mpol=args.mpol, + ntor=args.ntor, + margin=args.margin, + anchor=anchor, + ) + error = _surface_error(center, base) / base.minor_radius() + points = qmc.Sobol(dimension, scramble=True, seed=args.seed).random_base2( + args.audit_power + ) + usable = sum(_usable(transform, anchor, base, point, args) for point in points) + return { + "reference_max_point_error_over_a": error, + "analytic_usable": usable, + "analytic_usable_fraction": usable / len(points), + } + + +def _usable(transform, anchor, base, point, args) -> int: + try: + surface = surface_from_unit( + transform, + point, + nfp=base.nfp, + major_radius=base.major_radius(), + minor_radius=base.minor_radius(), + mpol=args.mpol, + ntor=args.ntor, + margin=args.margin, + anchor=anchor, + ) + return int(not surface.is_self_intersecting()) + except (RuntimeError, ValueError): + return 0 + + +def _surface_error(first, second) -> float: + from simsopt.geo import SurfaceRZFourier + + grid = SurfaceRZFourier.from_nphi_ntheta( + nfp=first.nfp, + mpol=max(first.mpol, second.mpol), + ntor=max(first.ntor, second.ntor), + range="half period", + nphi=64, + ntheta=128, + ) + values = [] + for surface in (first, second): + sampled = SurfaceRZFourier( + nfp=surface.nfp, + stellsym=surface.stellsym, + mpol=surface.mpol, + ntor=surface.ntor, + quadpoints_phi=grid.quadpoints_phi, + quadpoints_theta=grid.quadpoints_theta, + dofs=surface.dofs, + ) + values.append(sampled.gamma()) + return float(np.max(np.linalg.norm(values[0] - values[1], axis=2))) + + +def _source_inventory(path: Path) -> dict[str, object]: + with h5py.File(path, "r") as archive: + return { + "file": path.name, + "sha256": _file_sha256(path), + "rows": int(archive["data"].shape[0]), + "real_space_dimension": int(archive["data"].shape[1]), + "n_kappel": int(archive["n_Kappel"][()]), + "n_quasr": int(archive["n_QUASR"][()]), + "n_constellaration": int(archive["n_constellaration"][()]), + "weight_sum": float(np.sum(archive["weights"][()])), + } + + +def _file_sha256(path: Path) -> str: + return hashlib.sha256(path.read_bytes()).hexdigest() + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--source", type=Path, required=True) + root.add_argument("--base-input", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--dimensions", type=int, nargs="+", default=(8, 12, 16)) + root.add_argument("--margin", type=float, default=0.1) + root.add_argument("--mpol", type=int, default=9) + root.add_argument("--ntor", type=int, default=6) + root.add_argument("--audit-power", type=int, default=8) + root.add_argument("--seed", type=int, default=20260713) + return root + + +def main() -> None: + fit(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/loss_threshold_objective.py b/loss_threshold_objective.py new file mode 100644 index 0000000..ea55e25 --- /dev/null +++ b/loss_threshold_objective.py @@ -0,0 +1,60 @@ +from __future__ import annotations + +import numpy as np + + +def threshold_crossing(curve: np.ndarray, threshold: float) -> float | None: + values = np.asarray(curve, dtype=float) + if values.ndim != 2 or values.shape[1] < 3 or len(values) == 0: + raise ValueError("confinement curve must have time and two confined fractions") + if not 0.0 < threshold < 1.0: + raise ValueError("loss threshold must lie in (0,1)") + time = values[:, 0] + loss = 1.0 - values[:, 1] - values[:, 2] + if ( + not np.isfinite(time).all() + or not np.isfinite(loss).all() + or time[0] < 0.0 + or np.any(np.diff(time) <= 0.0) + or np.any((loss < -1.0e-12) | (loss > 1.0 + 1.0e-12)) + or np.any(np.diff(loss) < -1.0e-12) + ): + raise ValueError("confinement curve is not finite and monotone") + reached = np.flatnonzero(loss >= threshold) + if not len(reached): + return None + upper = int(reached[0]) + lower_time, lower_loss = (0.0, 0.0) if upper == 0 else (time[upper - 1], loss[upper - 1]) + upper_time, upper_loss = time[upper], loss[upper] + if upper_loss == lower_loss: + return float(upper_time) + fraction = (threshold - lower_loss) / (upper_loss - lower_loss) + return float(lower_time + fraction * (upper_time - lower_time)) + + +def threshold_objective( + loss: float, + trace_time: float, + threshold: float, + *, + crossing_time: float | None, + epsilon: float = 1.0e-6, +) -> float: + values = np.asarray([loss, trace_time, threshold, epsilon], dtype=float) + if not np.isfinite(values).all(): + raise ValueError("threshold-objective inputs must be finite") + if not 0.0 <= loss <= 1.0 or trace_time <= 0.0: + raise ValueError("loss and trace time are outside their ranges") + if not 0.0 < threshold < 1.0 or epsilon <= 0.0: + raise ValueError("threshold and epsilon are outside their ranges") + if crossing_time is not None: + if not 0.0 < crossing_time <= trace_time or loss < threshold: + raise ValueError("threshold crossing is inconsistent with the trace") + return float(-np.log10(crossing_time)) + if loss > threshold: + raise ValueError("a trace above threshold requires a crossing time") + return float( + np.log10(loss + epsilon) + - np.log10(trace_time) + - np.log10(threshold + epsilon) + ) diff --git a/pyproject.toml b/pyproject.toml index f6c2706..fc9d19c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -15,6 +15,10 @@ dependencies = [ "pysimple", "vmec", "neatstel", + "h5py>=3.16.0", + "weightedpca", + "ground==9", + "bentley-ottmann==8", ] [tool.uv] @@ -24,3 +28,10 @@ package = false pysimple = { path = "../SIMPLE", editable = true } vmec = { path = "../VMEC2000", editable = true } neatstel = { path = "../NEAT", editable = true } +weightedpca = { git = "ssh://git@github.com/byoungj/weightedpca.git", rev = "6c7b83dd6b245f14dbdbb8abeff70f62f75ec8d8" } + +[dependency-groups] +dev = [ + "pytest>=9.1.1", + "ruff>=0.15.21", +] diff --git a/test_data_informed_surface.py b/test_data_informed_surface.py new file mode 100644 index 0000000..3ea7b41 --- /dev/null +++ b/test_data_informed_surface.py @@ -0,0 +1,78 @@ +from __future__ import annotations + +from pathlib import Path + +import h5py +import numpy as np + +from data_informed_surface import ( + fit_weighted_surface_transform, + load_weighted_surface_transform, + surface_from_unit, +) + + +def _write_training_data(path: Path) -> None: + rng = np.random.default_rng(9) + data = rng.normal(size=(24, 8)) + weights = np.repeat([1.0, 2.0, 4.0], 8) + with h5py.File(path, "w") as archive: + archive["data"] = data + archive["weights"] = weights + archive["n_theta"] = 2 + archive["n_phi"] = 2 + + +def test_weighted_surface_transform_roundtrips_and_freezes(tmp_path: Path) -> None: + source = tmp_path / "training.h5" + sidecar = tmp_path / "transform.npz" + _write_training_data(source) + transform = fit_weighted_surface_transform(source, dimension=8) + repeated = fit_weighted_surface_transform(source, dimension=8) + unit = np.linspace(0.15, 0.85, 8) + + decoded = transform.decode(unit) + reconstructed = transform.decode(transform.encode(decoded)) + transform.save(sidecar) + loaded = load_weighted_surface_transform(sidecar) + + np.testing.assert_allclose(reconstructed, decoded, rtol=0.0, atol=1.0e-12) + np.testing.assert_array_equal(loaded.decode(unit), transform.decode(unit)) + np.testing.assert_array_equal(repeated.components, transform.components) + + +def test_weighted_surface_chart_preserves_geometry_contract(tmp_path: Path) -> None: + source = tmp_path / "training.h5" + _write_training_data(source) + transform = fit_weighted_surface_transform(source, dimension=4) + surface = surface_from_unit( + transform, + np.full(4, 0.5), + nfp=2, + major_radius=1.0, + minor_radius=0.25, + mpol=2, + ntor=2, + ) + + assert surface.nfp == 2 + assert surface.stellsym + np.testing.assert_allclose(surface.major_radius(), 1.0, rtol=0.0, atol=1.0e-10) + np.testing.assert_allclose(surface.minor_radius(), 0.25, rtol=0.0, atol=1.0e-10) + + +def test_anchored_chart_places_reference_at_box_center(tmp_path: Path) -> None: + source = tmp_path / "training.h5" + _write_training_data(source) + transform = fit_weighted_surface_transform(source, dimension=4) + anchor = np.linspace(-0.3, 0.4, 8) + + center = transform.decode_anchored(np.full(4, 0.5), anchor) + + np.testing.assert_allclose(center, anchor, rtol=0.0, atol=1.0e-15) + np.testing.assert_allclose( + transform.encode_anchored(center, anchor), + np.full(4, 0.5), + rtol=0.0, + atol=1.0e-15, + ) diff --git a/test_threshold_loss.py b/test_threshold_loss.py new file mode 100644 index 0000000..24035d1 --- /dev/null +++ b/test_threshold_loss.py @@ -0,0 +1,62 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import numpy as np +import pytest + +from evaluate_threshold_loss import parser +from loss_threshold_objective import threshold_crossing, threshold_objective + + +def test_threshold_crossing_interpolates_monotone_curve() -> None: + curve = np.array( + [ + [0.00, 1.00, 0.00], + [0.01, 0.90, 0.00], + [0.02, 0.70, 0.00], + [0.03, 0.55, 0.00], + ] + ) + crossing = threshold_crossing(curve, 0.20) + assert crossing == pytest.approx(0.015) + assert threshold_crossing(curve, 0.50) is None + + +def test_threshold_objective_is_continuous_and_rewards_lower_completed_loss() -> None: + threshold = 0.38 + trace_time = 0.3 + at_crossing = threshold_objective( + threshold, trace_time, threshold, crossing_time=trace_time + ) + at_completion = threshold_objective( + threshold, trace_time, threshold, crossing_time=None + ) + better = threshold_objective(0.35, trace_time, threshold, crossing_time=None) + assert at_crossing == pytest.approx(at_completion) + assert better < at_completion + + +def test_threshold_objective_rejects_inconsistent_crossing() -> None: + with pytest.raises(ValueError, match="inconsistent"): + threshold_objective(0.2, 0.3, 0.38, crossing_time=0.1) + + +def test_threshold_evaluator_defaults_freeze_search_contract() -> None: + args = parser().parse_args( + [ + "--wout", + "/tmp/wout.nc", + "--out", + "/tmp/output", + "--simple-executable", + "/tmp/simple.x", + "--simple-sha256", + "0" * 64, + "--wout-sha256", + "1" * 64, + ] + ) + assert args.particles == 1024 + assert args.trace_time == 0.3 + assert args.loss_threshold == 0.38 + assert args.prompt_time == 1.0e-3 diff --git a/uv.lock b/uv.lock index acdc8b4..3ded5de 100644 --- a/uv.lock +++ 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"ssh://git@github.com/byoungj/weightedpca.git?rev=6c7b83dd6b245f14dbdbb8abeff70f62f75ec8d8#6c7b83dd6b245f14dbdbb8abeff70f62f75ec8d8" } +dependencies = [ + { name = "numpy", version = "2.4.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" }, + { name = "numpy", version = "2.5.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" }, + { name = "scipy", version = "1.17.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12'" }, + { name = "scipy", version = "1.18.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12'" }, +] + [[package]] name = "wrapt" version = "2.2.2" From 350bde22f191a0aeab102345fe47ab0ad8258bb7 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:05:46 +0200 Subject: [PATCH 041/112] Generate bounded VMEC chart audits --- generate_vmec_audit_inputs.py | 127 +++++++++++++++++++++++++++++ test_generate_vmec_audit_inputs.py | 30 +++++++ 2 files changed, 157 insertions(+) create mode 100644 generate_vmec_audit_inputs.py create mode 100644 test_generate_vmec_audit_inputs.py diff --git a/generate_vmec_audit_inputs.py b/generate_vmec_audit_inputs.py new file mode 100644 index 0000000..5804ef3 --- /dev/null +++ b/generate_vmec_audit_inputs.py @@ -0,0 +1,127 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import hashlib +import json +from pathlib import Path + +import numpy as np +from scipy.stats import qmc + +from data_informed_surface import ( + load_weighted_surface_transform, + normalized_surface_grid, + surface_from_unit, +) + + +def generate(args: argparse.Namespace) -> None: + from simsopt.mhd import Vmec + + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + base_input = args.base_input.resolve() + vmec = Vmec(str(base_input), verbose=False) + base = vmec.boundary + base_dofs = base.x.copy() + nfp = base.nfp + major_radius = base.major_radius() + minor_radius = base.minor_radius() + cases = [] + for sidecar in args.transforms: + transform = load_weighted_surface_transform(sidecar.resolve()) + base.x = base_dofs + anchor = normalized_surface_grid(base, transform) + for name, dimension, index, unit in case_specs( + transform.dimension, args.audit_power, args.seed + ): + surface = surface_from_unit( + transform, + unit, + nfp=nfp, + major_radius=major_radius, + minor_radius=minor_radius, + mpol=args.mpol, + ntor=args.ntor, + margin=args.margin, + anchor=anchor, + ) + if surface.is_self_intersecting(): + raise RuntimeError(f"analytic audit changed for {name}") + vmec.boundary.x = surface.x + case = output / relative_case_path(dimension, index, name) + case.mkdir(parents=True) + input_path = case / f"input.{name}" + vmec.write_input(str(input_path)) + cases.append( + { + "case": name, + "dimension": dimension, + "index": index, + "unit": unit.tolist(), + "input": str(input_path.relative_to(output)), + "input_sha256": file_sha256(input_path), + "transform": sidecar.name, + "transform_sha256": file_sha256(sidecar), + } + ) + manifest = { + "schema_name": "alpha-loss.vmec-chart-audit", + "schema_version": 1, + "base_input_sha256": file_sha256(base_input), + "sobol_seed": args.seed, + "sobol_points_per_chart": 2**args.audit_power, + "quantile_margin": args.margin, + "mpol": args.mpol, + "ntor": args.ntor, + "cases": cases, + } + (output / "manifest.json").write_text( + json.dumps(manifest, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def case_specs( + dimension: int, audit_power: int, seed: int +) -> list[tuple[str, int, int, np.ndarray]]: + if dimension < 1 or audit_power < 0: + raise ValueError("dimension and audit power are outside their ranges") + points = qmc.Sobol(dimension, scramble=True, seed=seed).random_base2(audit_power) + return [ + (f"d{dimension:02d}_{index:03d}", dimension, index, point) + for index, point in enumerate(points) + ] + + +def relative_case_path(dimension: int, index: int, name: str) -> Path: + return Path(f"d{dimension:02d}") / f"b{index // 32:02d}" / name + + +def file_sha256(path: Path) -> str: + digest = hashlib.sha256() + with Path(path).open("rb") as stream: + for block in iter(lambda: stream.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--base-input", type=Path, required=True) + root.add_argument("--transforms", type=Path, nargs="+", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--margin", type=float, default=0.1) + root.add_argument("--mpol", type=int, default=9) + root.add_argument("--ntor", type=int, default=6) + root.add_argument("--audit-power", type=int, default=8) + root.add_argument("--seed", type=int, default=20260713) + return root + + +def main() -> None: + generate(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_generate_vmec_audit_inputs.py b/test_generate_vmec_audit_inputs.py new file mode 100644 index 0000000..498e79d --- /dev/null +++ b/test_generate_vmec_audit_inputs.py @@ -0,0 +1,30 @@ +from __future__ import annotations + +import numpy as np +import pytest + +from generate_vmec_audit_inputs import case_specs, relative_case_path + + +def test_case_specs_are_deterministic_and_cover_sobol_block() -> None: + first = case_specs(8, 4, 29) + second = case_specs(8, 4, 29) + + assert len(first) == 16 + assert [item[:3] for item in first] == [item[:3] for item in second] + assert [item[0] for item in first] == [f"d08_{index:03d}" for index in range(16)] + np.testing.assert_array_equal( + np.stack([item[3] for item in first]), + np.stack([item[3] for item in second]), + ) + assert np.all((np.stack([item[3] for item in first]) >= 0.0)) + assert np.all((np.stack([item[3] for item in first]) <= 1.0)) + + +def test_case_specs_reject_invalid_shape() -> None: + with pytest.raises(ValueError, match="outside"): + case_specs(0, 2, 1) + + +def test_relative_case_path_keeps_directories_bounded() -> None: + assert str(relative_case_path(12, 95, "d12_095")) == "d12/b02/d12_095" From 3f0287dbf1f1b7350281d4223a25cac38ae7a10f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:07:22 +0200 Subject: [PATCH 042/112] Keep VMEC audit reference fixed --- generate_vmec_audit_inputs.py | 6 ++++++ test_generate_vmec_audit_inputs.py | 17 ++++++++++++++++- 2 files changed, 22 insertions(+), 1 deletion(-) diff --git a/generate_vmec_audit_inputs.py b/generate_vmec_audit_inputs.py index 5804ef3..3402baa 100644 --- a/generate_vmec_audit_inputs.py +++ b/generate_vmec_audit_inputs.py @@ -54,6 +54,7 @@ def generate(args: argparse.Namespace) -> None: case.mkdir(parents=True) input_path = case / f"input.{name}" vmec.write_input(str(input_path)) + normalize_vmec_input(input_path) cases.append( { "case": name, @@ -106,6 +107,11 @@ def file_sha256(path: Path) -> str: return digest.hexdigest() +def normalize_vmec_input(path: Path) -> None: + lines = [line.rstrip() for line in Path(path).read_text().splitlines()] + Path(path).write_text("\n".join(lines).rstrip() + "\n") + + def parser() -> argparse.ArgumentParser: root = argparse.ArgumentParser() root.add_argument("--base-input", type=Path, required=True) diff --git a/test_generate_vmec_audit_inputs.py b/test_generate_vmec_audit_inputs.py index 498e79d..693f88b 100644 --- a/test_generate_vmec_audit_inputs.py +++ b/test_generate_vmec_audit_inputs.py @@ -1,9 +1,15 @@ from __future__ import annotations +from pathlib import Path + import numpy as np import pytest -from generate_vmec_audit_inputs import case_specs, relative_case_path +from generate_vmec_audit_inputs import ( + case_specs, + normalize_vmec_input, + relative_case_path, +) def test_case_specs_are_deterministic_and_cover_sobol_block() -> None: @@ -28,3 +34,12 @@ def test_case_specs_reject_invalid_shape() -> None: def test_relative_case_path_keeps_directories_bounded() -> None: assert str(relative_case_path(12, 95, "d12_095")) == "d12/b02/d12_095" + + +def test_normalize_vmec_input_removes_only_layout_noise(tmp_path: Path) -> None: + path = tmp_path / "input.case" + path.write_text("&INDATA \n MPOL = 9 \n/\n\n") + + normalize_vmec_input(path) + + assert path.read_text() == "&INDATA\n MPOL = 9\n/\n" From ca16500cf7c08b18fc4108496c25d75c09a1a2b2 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:27:53 +0200 Subject: [PATCH 043/112] Analyze paired direct-loss scouts --- analyze_direct_scout.py | 115 +++++++++++++++++++++++++++++++++++ test_analyze_direct_scout.py | 21 +++++++ 2 files changed, 136 insertions(+) create mode 100644 analyze_direct_scout.py create mode 100644 test_analyze_direct_scout.py diff --git a/analyze_direct_scout.py b/analyze_direct_scout.py new file mode 100644 index 0000000..bcf42f8 --- /dev/null +++ b/analyze_direct_scout.py @@ -0,0 +1,115 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + + +def analyze(args: argparse.Namespace) -> None: + manifest = json.loads(args.manifest.read_text()) + reference = loss_indicators( + args.reference_times, args.prompt_time, args.trace_time + ) + if len(reference["total"]) != args.particles: + raise ValueError("reference particle count differs from the scout contract") + rows = [analyze_case(case, args, reference) for case in manifest["cases"]] + successful = [row for row in rows if row["status"] == "ok"] + if not successful: + raise RuntimeError("direct scout contains no successful traces") + ranked = sorted( + successful, + key=lambda row: (row["total"]["change"], row["late"]["change"]), + ) + document = { + "schema_name": "alpha-loss.data-informed-direct-scout", + "schema_version": 1, + "particles": len(reference["total"]), + "seed": args.seed, + "prompt_time": args.prompt_time, + "trace_time": args.trace_time, + "reference": window_counts(reference), + "successful": len(successful), + "failed": len(rows) - len(successful), + "best_total_case": ranked[0]["case"], + "best_joint_cases": [row["case"] for row in ranked[: args.keep]], + "cases": rows, + } + args.output.write_text( + json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def analyze_case(case: dict, args, reference: dict[str, np.ndarray]) -> dict: + path = args.results / case["case"] / "result.json" + result = json.loads(path.read_text()) + row = {"case": case["case"], "unit": case["unit"], "status": result["status"]} + if result["status"] != "ok": + row["failure_kind"] = result["failure_kind"] + return row + if result["particles"] != len(reference["total"]) or result["seed"] != args.seed: + raise ValueError(f"trace contract differs for {case['case']}") + candidate = loss_indicators( + path.parent / "direct" / "times_lost.dat", args.prompt_time, args.trace_time + ) + counts = window_counts(candidate) + for name in ("total", "prompt", "late"): + if counts[name]["count"] != result["direct"][f"{name}_count"]: + raise ValueError(f"stored {name} count differs for {case['case']}") + row[name] = paired_summary(reference[name], candidate[name]) + row[name].update(counts[name]) + row["objective"] = result["objective"] + row["wout_sha256"] = result["wout_sha256"] + return row + + +def loss_indicators( + path: Path, prompt_time: float, trace_time: float +) -> dict[str, np.ndarray]: + particles = np.loadtxt(path, ndmin=2) + expected = np.arange(1, len(particles) + 1) + if particles.shape[1] < 2 or not np.array_equal(particles[:, 0].astype(int), expected): + raise ValueError(f"particle inventory differs in {path}") + times = particles[:, 1] + prompt = (times > 0.0) & (times <= prompt_time) + late = (times > prompt_time) & (times < trace_time) + return {"prompt": prompt, "late": late, "total": prompt | late} + + +def paired_summary(reference: np.ndarray, candidate: np.ndarray) -> dict[str, float]: + if reference.shape != candidate.shape or reference.ndim != 1: + raise ValueError("paired particle windows differ") + difference = candidate.astype(float) - reference.astype(float) + standard_error = float(np.std(difference, ddof=1) / np.sqrt(len(difference))) + return {"change": float(np.mean(difference)), "paired_se": standard_error} + + +def window_counts(windows: dict[str, np.ndarray]) -> dict[str, dict[str, float | int]]: + return { + name: {"count": int(values.sum()), "loss": float(values.mean())} + for name, values in windows.items() + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--manifest", type=Path, required=True) + root.add_argument("--results", type=Path, required=True) + root.add_argument("--reference-times", type=Path, required=True) + root.add_argument("--output", type=Path, required=True) + root.add_argument("--particles", type=int, default=64) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--trace-time", type=float, default=3.0e-1) + root.add_argument("--keep", type=int, default=16) + return root + + +def main() -> None: + analyze(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_analyze_direct_scout.py b/test_analyze_direct_scout.py new file mode 100644 index 0000000..80e9fa8 --- /dev/null +++ b/test_analyze_direct_scout.py @@ -0,0 +1,21 @@ +from __future__ import annotations + +import numpy as np +import pytest + +from analyze_direct_scout import paired_summary + + +def test_paired_summary_uses_particle_matched_differences() -> None: + reference = np.array([True, True, False, False]) + candidate = np.array([False, True, True, False]) + + result = paired_summary(reference, candidate) + + assert result["change"] == 0.0 + assert result["paired_se"] == pytest.approx(np.std([-1, 0, 1, 0], ddof=1) / 2) + + +def test_paired_summary_rejects_unmatched_particles() -> None: + with pytest.raises(ValueError, match="differ"): + paired_summary(np.array([True]), np.array([True, False])) From b793ff6718cae4161f4b6a95bbb8183552c9e135 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:30:36 +0200 Subject: [PATCH 044/112] Optimize completed total loss directly --- analyze_direct_scout.py | 3 ++- evaluate_threshold_loss.py | 28 ++++++++++++++++++---------- test_threshold_loss.py | 25 ++++++++++++++++++++++++- 3 files changed, 44 insertions(+), 12 deletions(-) diff --git a/analyze_direct_scout.py b/analyze_direct_scout.py index bcf42f8..c61c5bd 100644 --- a/analyze_direct_scout.py +++ b/analyze_direct_scout.py @@ -60,7 +60,8 @@ def analyze_case(case: dict, args, reference: dict[str, np.ndarray]) -> dict: raise ValueError(f"stored {name} count differs for {case['case']}") row[name] = paired_summary(reference[name], candidate[name]) row[name].update(counts[name]) - row["objective"] = result["objective"] + row["objective"] = counts["total"]["loss"] + row["threshold_score"] = result.get("threshold_score", result["objective"]) row["wout_sha256"] = result["wout_sha256"] return row diff --git a/evaluate_threshold_loss.py b/evaluate_threshold_loss.py index d19e667..81df388 100644 --- a/evaluate_threshold_loss.py +++ b/evaluate_threshold_loss.py @@ -42,14 +42,7 @@ def evaluate(args: argparse.Namespace) -> None: shutil.move(str(workdir), direct) write_execution_record(direct, executable, executable_hash, wout_hash, args.seed) curve = np.loadtxt(direct / "confined_fraction.dat", ndmin=2) - crossing = threshold_crossing(curve, args.loss_threshold) - objective = threshold_objective( - metrics["total_loss"], - args.trace_time, - args.loss_threshold, - crossing_time=crossing, - epsilon=args.epsilon, - ) + scores = score_trace(curve, metrics["total_loss"], args) result = { "status": "ok", "wout_sha256": wout_hash, @@ -61,8 +54,7 @@ def evaluate(args: argparse.Namespace) -> None: "trace_time": args.trace_time, "loss_threshold": args.loss_threshold, "epsilon": args.epsilon, - "objective": objective, - "crossing_time": crossing, + **scores, "full_trace_completed": True, "late_constraint_available": True, "direct": metrics, @@ -72,6 +64,22 @@ def evaluate(args: argparse.Namespace) -> None: ) +def score_trace(curve: np.ndarray, total_loss: float, args: argparse.Namespace) -> dict: + crossing = threshold_crossing(curve, args.loss_threshold) + threshold_score = threshold_objective( + total_loss, + args.trace_time, + args.loss_threshold, + crossing_time=crossing, + epsilon=args.epsilon, + ) + return { + "objective": float(total_loss), + "threshold_score": threshold_score, + "crossing_time": crossing, + } + + def validate(args: argparse.Namespace) -> None: if args.particles <= 0: raise ValueError("particles must be positive") diff --git a/test_threshold_loss.py b/test_threshold_loss.py index 24035d1..25e2170 100644 --- a/test_threshold_loss.py +++ b/test_threshold_loss.py @@ -4,7 +4,7 @@ import numpy as np import pytest -from evaluate_threshold_loss import parser +from evaluate_threshold_loss import parser, score_trace from loss_threshold_objective import threshold_crossing, threshold_objective @@ -60,3 +60,26 @@ def test_threshold_evaluator_defaults_freeze_search_contract() -> None: assert args.trace_time == 0.3 assert args.loss_threshold == 0.38 assert args.prompt_time == 1.0e-3 + + +def test_full_trace_search_objective_is_total_loss() -> None: + args = parser().parse_args( + [ + "--wout", + "/tmp/wout.nc", + "--out", + "/tmp/output", + "--simple-executable", + "/tmp/simple.x", + "--simple-sha256", + "0" * 64, + "--wout-sha256", + "1" * 64, + ] + ) + curve = np.array([[0.001, 0.8, 0.0], [0.3, 0.55, 0.0]]) + + scores = score_trace(curve, 0.45, args) + + assert scores["objective"] == 0.45 + assert scores["threshold_score"] != scores["objective"] From 678fa263e1eef7dc959e96e26ad3aafb4e2f4ccb Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:33:25 +0200 Subject: [PATCH 045/112] Generate data-informed SCBO candidates --- generate_scbo_candidates.py | 122 +++++++++++++++++++++++++++++++ test_generate_scbo_candidates.py | 41 +++++++++++ 2 files changed, 163 insertions(+) create mode 100644 generate_scbo_candidates.py create mode 100644 test_generate_scbo_candidates.py diff --git a/generate_scbo_candidates.py b/generate_scbo_candidates.py new file mode 100644 index 0000000..326259b --- /dev/null +++ b/generate_scbo_candidates.py @@ -0,0 +1,122 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from data_informed_surface import ( + load_weighted_surface_transform, + normalized_surface_grid, + surface_from_unit, +) +from generate_vmec_audit_inputs import file_sha256, normalize_vmec_input + + +def generate(args: argparse.Namespace) -> None: + from simsopt.mhd import Vmec + + output = args.out.resolve() + output.mkdir(parents=True, exist_ok=False) + transform = load_weighted_surface_transform(args.transform.resolve()) + requests = load_requests(args.requests, transform.dimension) + vmec = Vmec(str(args.base_input.resolve()), verbose=False) + base = vmec.boundary + anchor = normalized_surface_grid(base, transform) + major_radius = base.major_radius() + minor_radius = base.minor_radius() + fixed = (base.nfp, major_radius, minor_radius) + cases = [ + generate_case(vmec, transform, anchor, request, args, output, fixed) + for request in requests + ] + manifest = { + "schema_name": "alpha-loss.scbo-candidate-wave", + "schema_version": 1, + "base_input_sha256": file_sha256(args.base_input), + "transform_sha256": file_sha256(args.transform), + "quantile_margin": args.margin, + "mpol": args.mpol, + "ntor": args.ntor, + "cases": cases, + } + (output / "manifest.json").write_text( + json.dumps(manifest, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def generate_case(vmec, transform, anchor, request, args, output, fixed): + candidate_id = request["candidate_id"] + name = f"candidate-{candidate_id:08d}" + unit = np.asarray(request["unit_x"], dtype=float) + nfp, major_radius, minor_radius = fixed + surface = surface_from_unit( + transform, + unit, + nfp=nfp, + major_radius=major_radius, + minor_radius=minor_radius, + mpol=args.mpol, + ntor=args.ntor, + margin=args.margin, + anchor=anchor, + ) + case = output / name + case.mkdir() + record = {"candidate_id": candidate_id, "unit_x": unit.tolist(), "case": name} + if surface.is_self_intersecting(): + record.update({"status": "failed", "failure_kind": "self_intersection"}) + return record + vmec.boundary.x = surface.x + input_path = case / f"input.{name}" + vmec.write_input(str(input_path)) + normalize_vmec_input(input_path) + record.update( + { + "status": "ready", + "input": str(input_path.relative_to(output)), + "input_sha256": file_sha256(input_path), + } + ) + return record + + +def load_requests(path: Path, dimension: int) -> list[dict]: + document = json.loads(Path(path).read_text()) + rows = document["requests"] if isinstance(document, dict) else document + ids = [int(row["candidate_id"]) for row in rows] + if len(set(ids)) != len(ids) or ids != sorted(ids): + raise ValueError("SCBO request candidate IDs must be unique and ordered") + requests = [] + for candidate_id, row in zip(ids, rows, strict=True): + unit = np.asarray(row["unit_x"], dtype=float) + if ( + unit.shape != (dimension,) + or not np.isfinite(unit).all() + or np.any((unit < 0.0) | (unit > 1.0)) + ): + raise ValueError("SCBO request coordinates differ from the chart") + requests.append({"candidate_id": candidate_id, "unit_x": unit.tolist()}) + return requests + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--base-input", type=Path, required=True) + root.add_argument("--transform", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--margin", type=float, default=0.35) + root.add_argument("--mpol", type=int, default=9) + root.add_argument("--ntor", type=int, default=6) + return root + + +def main() -> None: + generate(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_generate_scbo_candidates.py b/test_generate_scbo_candidates.py new file mode 100644 index 0000000..d6f4256 --- /dev/null +++ b/test_generate_scbo_candidates.py @@ -0,0 +1,41 @@ +from __future__ import annotations + +import json + +import pytest + +from generate_scbo_candidates import load_requests + + +def test_load_requests_preserves_ordered_bounded_coordinates(tmp_path) -> None: + path = tmp_path / "requests.json" + path.write_text( + json.dumps( + { + "requests": [ + {"candidate_id": 12, "unit_x": [0.2, 0.8]}, + {"candidate_id": 13, "unit_x": [0.4, 0.6]}, + ] + } + ) + ) + + rows = load_requests(path, 2) + + assert [row["candidate_id"] for row in rows] == [12, 13] + assert rows[0]["unit_x"] == [0.2, 0.8] + + +def test_load_requests_rejects_duplicate_candidate(tmp_path) -> None: + path = tmp_path / "requests.json" + path.write_text( + json.dumps( + [ + {"candidate_id": 2, "unit_x": [0.2]}, + {"candidate_id": 2, "unit_x": [0.3]}, + ] + ) + ) + + with pytest.raises(ValueError, match="unique"): + load_requests(path, 1) From ea2c677cd9c980a29235324ddbc65bc5926f9ddf Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:35:01 +0200 Subject: [PATCH 046/112] Prime SCBO from paired loss scouts --- analyze_direct_scout.py | 8 ++++ prime_alpha_scbo.py | 97 ++++++++++++++++++++++++++++++++++++++++ test_prime_alpha_scbo.py | 36 +++++++++++++++ 3 files changed, 141 insertions(+) create mode 100644 prime_alpha_scbo.py create mode 100644 test_prime_alpha_scbo.py diff --git a/analyze_direct_scout.py b/analyze_direct_scout.py index c61c5bd..5da7156 100644 --- a/analyze_direct_scout.py +++ b/analyze_direct_scout.py @@ -30,6 +30,7 @@ def analyze(args: argparse.Namespace) -> None: "seed": args.seed, "prompt_time": args.prompt_time, "trace_time": args.trace_time, + "late_reduction_target": args.late_target, "reference": window_counts(reference), "successful": len(successful), "failed": len(rows) - len(successful), @@ -63,6 +64,12 @@ def analyze_case(case: dict, args, reference: dict[str, np.ndarray]) -> dict: row["objective"] = counts["total"]["loss"] row["threshold_score"] = result.get("threshold_score", result["objective"]) row["wout_sha256"] = result["wout_sha256"] + row["observation"] = { + "value": row["objective"], + "variance": row["total"]["paired_se"] ** 2, + "constraints": [row["late"]["change"] + args.late_target], + "constraint_variances": [row["late"]["paired_se"] ** 2], + } return row @@ -105,6 +112,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--prompt-time", type=float, default=1.0e-3) root.add_argument("--trace-time", type=float, default=3.0e-1) root.add_argument("--keep", type=int, default=16) + root.add_argument("--late-target", type=float, default=0.01) return root diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py new file mode 100644 index 0000000..9faa099 --- /dev/null +++ b/prime_alpha_scbo.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def prime(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import ( + issue_candidates, + prime_state, + write_checkpoint, + ) + + scout = json.loads(args.scout.read_text()) + rows = priming_rows(scout) + dimension = len(rows[0]["unit_x"]) + configuration = { + "dimension": dimension, + "constraint_count": 1, + "budget": len(rows) + args.new_calls, + "seed": args.seed, + "workers": args.workers, + "initial_points": max(2 * dimension, args.workers), + } + state = prime_state(configuration, rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def priming_rows(scout: dict) -> list[dict]: + dimension = len(scout["cases"][0]["unit"]) + target = float(scout["late_reduction_target"]) + rows = [ + evaluation_row( + 0, + [0.5] * dimension, + { + "value": 0.0, + "variance": 0.0, + "constraints": [target], + "constraint_variances": [0.0], + }, + ) + ] + for candidate_id, case in enumerate(scout["cases"], start=1): + if case["status"] == "ok": + observation = dict(case["observation"]) + observation["value"] = case["total"]["change"] + rows.append(evaluation_row(candidate_id, case["unit"], observation)) + else: + rows.append( + evaluation_row( + candidate_id, + case["unit"], + None, + failure_kind=case["failure_kind"], + ) + ) + return rows + + +def evaluation_row(candidate_id, unit_x, observation, failure_kind=None) -> dict: + return { + "candidate_id": candidate_id, + "unit_x": unit_x, + "observation": observation, + "status": "ok" if observation is not None else "failed", + "failure_kind": failure_kind, + "started_seconds": 0.0, + "completed_seconds": 0.0, + "worker_pid": 0, + "worker_thread": 0, + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--scout", type=Path, required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--new-calls", type=int, default=128) + root.add_argument("--workers", type=int, default=8) + return root + + +def main() -> None: + prime(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_prime_alpha_scbo.py b/test_prime_alpha_scbo.py new file mode 100644 index 0000000..98ab88c --- /dev/null +++ b/test_prime_alpha_scbo.py @@ -0,0 +1,36 @@ +from __future__ import annotations + +from prime_alpha_scbo import priming_rows + + +def test_priming_rows_add_reference_and_preserve_failures() -> None: + scout = { + "late_reduction_target": 0.01, + "cases": [ + { + "unit": [0.2, 0.8], + "status": "ok", + "total": {"change": -0.05}, + "observation": { + "value": 0.3, + "variance": 0.002, + "constraints": [-0.02], + "constraint_variances": [0.001], + }, + }, + { + "unit": [0.7, 0.3], + "status": "failed", + "failure_kind": "equilibrium_failure", + }, + ], + } + + rows = priming_rows(scout) + + assert [row["candidate_id"] for row in rows] == [0, 1, 2] + assert rows[0]["unit_x"] == [0.5, 0.5] + assert rows[0]["observation"]["constraints"] == [0.01] + assert rows[1]["observation"]["value"] == -0.05 + assert rows[2]["observation"] is None + assert rows[2]["failure_kind"] == "equilibrium_failure" From 17eec97c95db784a0ad79b314bc79d0566ac06e5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 08:41:37 +0200 Subject: [PATCH 047/112] Build paired SCBO worker responses --- build_scbo_response.py | 89 +++++++++++++++++++++++++++++++++++++ generate_scbo_candidates.py | 3 ++ test_build_scbo_response.py | 56 +++++++++++++++++++++++ 3 files changed, 148 insertions(+) create mode 100644 build_scbo_response.py create mode 100644 test_build_scbo_response.py diff --git a/build_scbo_response.py b/build_scbo_response.py new file mode 100644 index 0000000..c976a4e --- /dev/null +++ b/build_scbo_response.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +from analyze_direct_scout import loss_indicators, paired_summary + + +def build(args: argparse.Namespace) -> None: + request = json.loads(args.request.read_text()) + if args.failure_kind: + response = base_response(request, "failed", args.failure_kind) + else: + response = successful_response(request, args) + args.out.write_text( + json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def successful_response(request: dict, args: argparse.Namespace) -> dict: + result = json.loads(args.result.read_text()) + if result["status"] != "ok": + raise ValueError("direct result is not successful") + reference = loss_indicators( + args.reference_times, args.prompt_time, args.trace_time + ) + candidate = loss_indicators( + args.result.parent / "direct" / "times_lost.dat", + args.prompt_time, + args.trace_time, + ) + total = paired_summary(reference["total"], candidate["total"]) + late = paired_summary(reference["late"], candidate["late"]) + response = base_response(request, "ok", None) + response["observation"] = { + "value": total["change"], + "variance": total["paired_se"] ** 2, + "constraints": [late["change"] + args.late_target], + "constraint_variances": [late["paired_se"] ** 2], + } + response["metrics"] = { + "total_change": total["change"], + "total_paired_se": total["paired_se"], + "late_change": late["change"], + "late_paired_se": late["paired_se"], + "direct": result["direct"], + "wout_sha256": result["wout_sha256"], + } + return response + + +def base_response(request: dict, status: str, failure_kind: str | None) -> dict: + return { + "candidate_id": int(request["candidate_id"]), + "unit_x": [float(value) for value in request["unit_x"]], + "observation": None, + "status": status, + "failure_kind": failure_kind, + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--request", type=Path, required=True) + root.add_argument("--result", type=Path) + root.add_argument("--reference-times", type=Path) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--failure-kind") + root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--trace-time", type=float, default=3.0e-1) + root.add_argument("--late-target", type=float, default=0.01) + return root + + +def validate(args: argparse.Namespace) -> None: + if not args.failure_kind and (args.result is None or args.reference_times is None): + raise ValueError("successful response requires result and reference times") + + +def main() -> None: + args = parser().parse_args() + validate(args) + build(args) + + +if __name__ == "__main__": + main() diff --git a/generate_scbo_candidates.py b/generate_scbo_candidates.py index 326259b..705b6e7 100644 --- a/generate_scbo_candidates.py +++ b/generate_scbo_candidates.py @@ -66,6 +66,9 @@ def generate_case(vmec, transform, anchor, request, args, output, fixed): case = output / name case.mkdir() record = {"candidate_id": candidate_id, "unit_x": unit.tolist(), "case": name} + (case / "request.json").write_text( + json.dumps(record, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) if surface.is_self_intersecting(): record.update({"status": "failed", "failure_kind": "self_intersection"}) return record diff --git a/test_build_scbo_response.py b/test_build_scbo_response.py new file mode 100644 index 0000000..47da760 --- /dev/null +++ b/test_build_scbo_response.py @@ -0,0 +1,56 @@ +from __future__ import annotations + +import argparse +import json + +import numpy as np + +from build_scbo_response import base_response, successful_response + + +def test_failure_response_preserves_candidate_identity() -> None: + request = {"candidate_id": 19, "unit_x": [0.2, 0.8]} + + response = base_response(request, "failed", "equilibrium_failure") + + assert response == { + "candidate_id": 19, + "unit_x": [0.2, 0.8], + "observation": None, + "status": "failed", + "failure_kind": "equilibrium_failure", + } + + +def test_success_response_uses_paired_total_and_late_changes(tmp_path) -> None: + reference = tmp_path / "reference.dat" + result_dir = tmp_path / "result" + direct = result_dir / "direct" + direct.mkdir(parents=True) + np.savetxt(reference, [[1, 0.0005], [2, 0.1], [3, 0.3], [4, 0.3]]) + np.savetxt( + direct / "times_lost.dat", + [[1, 0.0005], [2, 0.3], [3, 0.3], [4, 0.3]], + ) + result = result_dir / "result.json" + result.write_text( + json.dumps( + { + "status": "ok", + "wout_sha256": "a" * 64, + "direct": {"total_loss": 0.5, "late_loss": 0.25}, + } + ) + ) + args = argparse.Namespace( + result=result, + reference_times=reference, + prompt_time=0.001, + trace_time=0.3, + late_target=0.01, + ) + + response = successful_response({"candidate_id": 4, "unit_x": [0.4]}, args) + + assert response["observation"]["value"] == -0.25 + assert response["observation"]["constraints"] == [-0.24] From fae5f50b35718751dd20f26f0f35117ad279d6b6 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 09:34:08 +0200 Subject: [PATCH 048/112] Treat rounded trace endpoints as confined --- analyze_direct_scout.py | 3 ++- test_analyze_direct_scout.py | 11 ++++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/analyze_direct_scout.py b/analyze_direct_scout.py index 5da7156..8901dc0 100644 --- a/analyze_direct_scout.py +++ b/analyze_direct_scout.py @@ -82,7 +82,8 @@ def loss_indicators( raise ValueError(f"particle inventory differs in {path}") times = particles[:, 1] prompt = (times > 0.0) & (times <= prompt_time) - late = (times > prompt_time) & (times < trace_time) + endpoint = np.isclose(times, trace_time, rtol=0.0, atol=1.0e-12) + late = (times > prompt_time) & (times < trace_time) & ~endpoint return {"prompt": prompt, "late": late, "total": prompt | late} diff --git a/test_analyze_direct_scout.py b/test_analyze_direct_scout.py index 80e9fa8..10a5259 100644 --- a/test_analyze_direct_scout.py +++ b/test_analyze_direct_scout.py @@ -3,7 +3,7 @@ import numpy as np import pytest -from analyze_direct_scout import paired_summary +from analyze_direct_scout import loss_indicators, paired_summary def test_paired_summary_uses_particle_matched_differences() -> None: @@ -19,3 +19,12 @@ def test_paired_summary_uses_particle_matched_differences() -> None: def test_paired_summary_rejects_unmatched_particles() -> None: with pytest.raises(ValueError, match="differ"): paired_summary(np.array([True]), np.array([True, False])) + + +def test_loss_indicators_treat_roundoff_at_endpoint_as_confined(tmp_path) -> None: + path = tmp_path / "times.dat" + np.savetxt(path, [[1, 0.3 - 1.0e-16], [2, 0.3 - 1.0e-4]]) + + windows = loss_indicators(path, prompt_time=0.001, trace_time=0.3) + + assert windows["total"].tolist() == [False, True] From 69132ccc09cdba15f2a12a8f2804853d7368f350 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 09:39:21 +0200 Subject: [PATCH 049/112] Advance checkpointed SCBO waves --- advance_alpha_scbo.py | 51 ++++++++++++++++++++++++++++++++++++++ prime_alpha_scbo.py | 18 ++++++++++++-- test_advance_alpha_scbo.py | 29 ++++++++++++++++++++++ test_prime_alpha_scbo.py | 20 +++++++++++++-- 4 files changed, 114 insertions(+), 4 deletions(-) create mode 100644 advance_alpha_scbo.py create mode 100644 test_advance_alpha_scbo.py diff --git a/advance_alpha_scbo.py b/advance_alpha_scbo.py new file mode 100644 index 0000000..53f9cfc --- /dev/null +++ b/advance_alpha_scbo.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def advance(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import ( + complete_candidates, + issue_candidates, + write_checkpoint, + ) + + state = json.loads(args.state.read_text()) + responses = pending_responses(state, args.responses) + state = complete_candidates(state, responses) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def pending_responses(state: dict, root: Path) -> list[dict]: + pending = {row["candidate_id"] for row in state["pending"]} + rows = [json.loads(path.read_text()) for path in Path(root).glob("*/response.json")] + selected = sorted( + (row for row in rows if row["candidate_id"] in pending), + key=lambda row: row["candidate_id"], + ) + if {row["candidate_id"] for row in selected} != pending: + raise ValueError("SCBO response wave does not cover every pending candidate") + return selected + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--state", type=Path, required=True) + root.add_argument("--responses", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + return root + + +def main() -> None: + advance(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py index 9faa099..ed33ddb 100644 --- a/prime_alpha_scbo.py +++ b/prime_alpha_scbo.py @@ -14,7 +14,8 @@ def prime(args: argparse.Namespace) -> None: ) scout = json.loads(args.scout.read_text()) - rows = priming_rows(scout) + extra = load_extra_responses(args.extra_responses) + rows = priming_rows(scout, extra) dimension = len(rows[0]["unit_x"]) configuration = { "dimension": dimension, @@ -32,7 +33,7 @@ def prime(args: argparse.Namespace) -> None: ) -def priming_rows(scout: dict) -> list[dict]: +def priming_rows(scout: dict, extra: list[dict] | None = None) -> list[dict]: dimension = len(scout["cases"][0]["unit"]) target = float(scout["late_reduction_target"]) rows = [ @@ -61,9 +62,21 @@ def priming_rows(scout: dict) -> list[dict]: failure_kind=case["failure_kind"], ) ) + if extra: + expected = list(range(len(rows), len(rows) + len(extra))) + if [row["candidate_id"] for row in extra] != expected: + raise ValueError("extra SCBO responses are not contiguous with the scout") + rows.extend(extra) return rows +def load_extra_responses(root: Path | None) -> list[dict]: + if root is None: + return [] + rows = [json.loads(path.read_text()) for path in Path(root).glob("*/response.json")] + return sorted(rows, key=lambda row: row["candidate_id"]) + + def evaluation_row(candidate_id, unit_x, observation, failure_kind=None) -> dict: return { "candidate_id": candidate_id, @@ -86,6 +99,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--seed", type=int, required=True) root.add_argument("--new-calls", type=int, default=128) root.add_argument("--workers", type=int, default=8) + root.add_argument("--extra-responses", type=Path) return root diff --git a/test_advance_alpha_scbo.py b/test_advance_alpha_scbo.py new file mode 100644 index 0000000..09d0a8d --- /dev/null +++ b/test_advance_alpha_scbo.py @@ -0,0 +1,29 @@ +from __future__ import annotations + +import json + +import pytest + +from advance_alpha_scbo import pending_responses + + +def test_pending_responses_selects_exact_active_wave(tmp_path) -> None: + state = {"pending": [{"candidate_id": 8}, {"candidate_id": 9}]} + for candidate_id in (7, 8, 9): + case = tmp_path / str(candidate_id) + case.mkdir() + (case / "response.json").write_text(json.dumps({"candidate_id": candidate_id})) + + rows = pending_responses(state, tmp_path) + + assert [row["candidate_id"] for row in rows] == [8, 9] + + +def test_pending_responses_rejects_incomplete_wave(tmp_path) -> None: + state = {"pending": [{"candidate_id": 8}, {"candidate_id": 9}]} + case = tmp_path / "8" + case.mkdir() + (case / "response.json").write_text(json.dumps({"candidate_id": 8})) + + with pytest.raises(ValueError, match="every pending"): + pending_responses(state, tmp_path) diff --git a/test_prime_alpha_scbo.py b/test_prime_alpha_scbo.py index 98ab88c..e3ebace 100644 --- a/test_prime_alpha_scbo.py +++ b/test_prime_alpha_scbo.py @@ -26,11 +26,27 @@ def test_priming_rows_add_reference_and_preserve_failures() -> None: ], } - rows = priming_rows(scout) + extra = [ + { + "candidate_id": 3, + "unit_x": [0.4, 0.6], + "observation": { + "value": -0.02, + "variance": 0.001, + "constraints": [-0.01], + "constraint_variances": [0.001], + }, + "status": "ok", + "failure_kind": None, + } + ] + + rows = priming_rows(scout, extra) - assert [row["candidate_id"] for row in rows] == [0, 1, 2] + assert [row["candidate_id"] for row in rows] == [0, 1, 2, 3] assert rows[0]["unit_x"] == [0.5, 0.5] assert rows[0]["observation"]["constraints"] == [0.01] assert rows[1]["observation"]["value"] == -0.05 assert rows[2]["observation"] is None assert rows[2]["failure_kind"] == "equilibrium_failure" + assert rows[3] == extra[0] From 607401130b1fd77f58a607aaa409ffa907d45b56 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 09:41:07 +0200 Subject: [PATCH 050/112] Prime production SCBO from resolved local data --- prime_alpha_scbo.py | 30 +++++++++++++++++++++++++++++- test_prime_alpha_scbo.py | 6 +++++- 2 files changed, 34 insertions(+), 2 deletions(-) diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py index ed33ddb..6bc77d0 100644 --- a/prime_alpha_scbo.py +++ b/prime_alpha_scbo.py @@ -15,7 +15,11 @@ def prime(args: argparse.Namespace) -> None: scout = json.loads(args.scout.read_text()) extra = load_extra_responses(args.extra_responses) - rows = priming_rows(scout, extra) + rows = ( + local_priming_rows(scout, extra) + if args.local_only + else priming_rows(scout, extra) + ) dimension = len(rows[0]["unit_x"]) configuration = { "dimension": dimension, @@ -77,6 +81,29 @@ def load_extra_responses(root: Path | None) -> list[dict]: return sorted(rows, key=lambda row: row["candidate_id"]) +def local_priming_rows(scout: dict, extra: list[dict]) -> list[dict]: + if not extra: + raise ValueError("local SCBO priming requires completed responses") + dimension = len(extra[0]["unit_x"]) + rows = [ + evaluation_row( + 0, + [0.5] * dimension, + { + "value": 0.0, + "variance": 0.0, + "constraints": [float(scout["late_reduction_target"])], + "constraint_variances": [0.0], + }, + ) + ] + for candidate_id, response in enumerate(extra, start=1): + row = dict(response) + row["candidate_id"] = candidate_id + rows.append(row) + return rows + + def evaluation_row(candidate_id, unit_x, observation, failure_kind=None) -> dict: return { "candidate_id": candidate_id, @@ -100,6 +127,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--new-calls", type=int, default=128) root.add_argument("--workers", type=int, default=8) root.add_argument("--extra-responses", type=Path) + root.add_argument("--local-only", action="store_true") return root diff --git a/test_prime_alpha_scbo.py b/test_prime_alpha_scbo.py index e3ebace..19c2c5a 100644 --- a/test_prime_alpha_scbo.py +++ b/test_prime_alpha_scbo.py @@ -1,6 +1,6 @@ from __future__ import annotations -from prime_alpha_scbo import priming_rows +from prime_alpha_scbo import local_priming_rows, priming_rows def test_priming_rows_add_reference_and_preserve_failures() -> None: @@ -50,3 +50,7 @@ def test_priming_rows_add_reference_and_preserve_failures() -> None: assert rows[2]["observation"] is None assert rows[2]["failure_kind"] == "equilibrium_failure" assert rows[3] == extra[0] + + local = local_priming_rows(scout, extra) + assert [row["candidate_id"] for row in local] == [0, 1] + assert local[1]["unit_x"] == extra[0]["unit_x"] From 2f78d321c947d7f4a0985489b5f4e9ac49596781 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 09:42:34 +0200 Subject: [PATCH 051/112] Count local observations toward SCBO initialization --- prime_alpha_scbo.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py index 6bc77d0..2ab6184 100644 --- a/prime_alpha_scbo.py +++ b/prime_alpha_scbo.py @@ -27,7 +27,7 @@ def prime(args: argparse.Namespace) -> None: "budget": len(rows) + args.new_calls, "seed": args.seed, "workers": args.workers, - "initial_points": max(2 * dimension, args.workers), + "initial_points": args.workers if args.local_only else max(2 * dimension, args.workers), } state = prime_state(configuration, rows) state, requests = issue_candidates(state) From a649d0b4c80a6c3df5e2d8c6e12abf0da9f7fa1a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 09:43:46 +0200 Subject: [PATCH 052/112] Start alpha SCBO in qualified local region --- prime_alpha_scbo.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py index 2ab6184..4da66b7 100644 --- a/prime_alpha_scbo.py +++ b/prime_alpha_scbo.py @@ -28,6 +28,7 @@ def prime(args: argparse.Namespace) -> None: "seed": args.seed, "workers": args.workers, "initial_points": args.workers if args.local_only else max(2 * dimension, args.workers), + "initial_length": args.initial_length, } state = prime_state(configuration, rows) state, requests = issue_candidates(state) @@ -128,6 +129,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--workers", type=int, default=8) root.add_argument("--extra-responses", type=Path) root.add_argument("--local-only", action="store_true") + root.add_argument("--initial-length", type=float, default=0.2) return root From b0cdaf03f8f60042fb8371721ef3b94c1ec7e00a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 10:46:04 +0200 Subject: [PATCH 053/112] Analyze multiseed direct-loss promotions --- analyze_direct_promotions.py | 177 ++++++++++++++++++++++++++++++ test_analyze_direct_promotions.py | 70 ++++++++++++ 2 files changed, 247 insertions(+) create mode 100644 analyze_direct_promotions.py create mode 100644 test_analyze_direct_promotions.py diff --git a/analyze_direct_promotions.py b/analyze_direct_promotions.py new file mode 100644 index 0000000..d4473c0 --- /dev/null +++ b/analyze_direct_promotions.py @@ -0,0 +1,177 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from collections import defaultdict +from pathlib import Path + +import numpy as np + +from analyze_direct_scout import loss_indicators, paired_summary, window_counts + + +SIMPLE_SHA256 = "cb4a8970c406a817fce12fb12d129141b43ef3046562edb66bc5f447da7fc937" +BASE_WOUT_SHA256 = "f7a37a943a0067e5550b01945a7f91e82d13fd0dd2a3eb95afb55b641e9ffba3" + + +def read_manifest(path: Path) -> dict[int, list[dict]]: + candidates = defaultdict(list) + for line in path.read_text().splitlines(): + case, candidate, _wout, wout_sha, seed = line.split("\t") + candidates[int(candidate)].append( + {"case": case, "wout_sha256": wout_sha, "seed": int(seed)} + ) + if not candidates: + raise ValueError("promotion manifest is empty") + return dict(candidates) + + +def validate_result( + path: Path, particles: int, seed: int, wout_sha256: str +) -> dict: + result = json.loads(path.read_text()) + expected = { + "status": "ok", + "particles": particles, + "seed": seed, + "wout_sha256": wout_sha256, + "simple_sha256": SIMPLE_SHA256, + "birth_surface": 0.3, + "prompt_time": 0.001, + "trace_time": 0.3, + } + mismatches = { + key: (result.get(key), value) + for key, value in expected.items() + if result.get(key) != value + } + if mismatches: + raise ValueError(f"invalid direct result contract in {path}: {mismatches}") + return result + + +def load_case(path: Path, particles: int, seed: int, wout_sha256: str) -> dict: + result = validate_result(path / "result.json", particles, seed, wout_sha256) + windows = loss_indicators(path / "direct" / "times_lost.dat", 0.001, 0.3) + if len(windows["total"]) != particles: + raise ValueError(f"particle count differs in {path}") + counts = window_counts(windows) + for name in ("total", "prompt", "late"): + if result["direct"][f"{name}_count"] != counts[name]["count"]: + raise ValueError(f"stored {name} count differs in {path}") + return windows + + +def compare_windows(reference: dict, candidate: dict) -> dict: + return { + name: { + **paired_summary(reference[name], candidate[name]), + "reference": window_counts({name: reference[name]})[name], + "candidate": window_counts({name: candidate[name]})[name], + } + for name in ("total", "prompt", "late") + } + + +def concatenate(cases: list[dict], name: str) -> np.ndarray: + return np.concatenate([case[name] for case in cases]) + + +def summarize_candidate( + entries: list[dict], args: argparse.Namespace +) -> dict: + references = [] + candidates = [] + per_seed = {} + for entry in sorted(entries, key=lambda item: item["seed"]): + seed = entry["seed"] + reference = load_case( + args.reference_results / f"seed{seed}_base", + args.particles, + seed, + args.base_wout_sha256, + ) + candidate = load_case( + args.results / entry["case"], + args.particles, + seed, + entry["wout_sha256"], + ) + references.append(reference) + candidates.append(candidate) + per_seed[str(seed)] = compare_windows(reference, candidate) + aggregate = compare_windows( + {name: concatenate(references, name) for name in references[0]}, + {name: concatenate(candidates, name) for name in candidates[0]}, + ) + aggregate["total_passes"] = gate(aggregate["total"], args.total_target) + aggregate["late_passes"] = gate(aggregate["late"], args.late_target) + return { + "seeds": sorted(entry["seed"] for entry in entries), + "wout_sha256": entries[0]["wout_sha256"], + "per_seed": per_seed, + "aggregate": aggregate, + "promoted": aggregate["total_passes"] and aggregate["late_passes"], + } + + +def gate(summary: dict, target: float) -> bool: + return summary["change"] <= -max(target, 2.0 * summary["paired_se"]) + + +def analyze(args: argparse.Namespace) -> dict: + manifest = read_manifest(args.manifest) + expected_seeds = set(args.seeds) + for candidate, entries in manifest.items(): + if {entry["seed"] for entry in entries} != expected_seeds: + raise ValueError(f"candidate {candidate} does not contain the fixed seeds") + if len({entry["wout_sha256"] for entry in entries}) != 1: + raise ValueError(f"candidate {candidate} has multiple equilibrium hashes") + candidates = { + str(candidate): summarize_candidate(entries, args) + for candidate, entries in sorted(manifest.items()) + } + ranked = sorted( + candidates, + key=lambda key: ( + candidates[key]["aggregate"]["total"]["change"], + candidates[key]["aggregate"]["late"]["change"], + ), + ) + return { + "schema_name": "alpha-loss.direct-multiseed-promotion", + "schema_version": 1, + "particles_per_seed": args.particles, + "seeds": args.seeds, + "total_reduction_target": args.total_target, + "late_reduction_target": args.late_target, + "ranked_candidates": ranked, + "promoted_candidates": [key for key in ranked if candidates[key]["promoted"]], + "candidates": candidates, + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--manifest", type=Path, required=True) + root.add_argument("--results", type=Path, required=True) + root.add_argument("--reference-results", type=Path, required=True) + root.add_argument("--output", type=Path, required=True) + root.add_argument("--particles", type=int, default=1024) + root.add_argument("--seeds", type=int, nargs="+", default=[12345, 22345, 32345, 42345]) + root.add_argument("--base-wout-sha256", default=BASE_WOUT_SHA256) + root.add_argument("--total-target", type=float, default=0.02) + root.add_argument("--late-target", type=float, default=0.01) + return root + + +def main() -> None: + args = parser().parse_args() + args.output.write_text( + json.dumps(analyze(args), indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/test_analyze_direct_promotions.py b/test_analyze_direct_promotions.py new file mode 100644 index 0000000..c9cb895 --- /dev/null +++ b/test_analyze_direct_promotions.py @@ -0,0 +1,70 @@ +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from analyze_direct_promotions import BASE_WOUT_SHA256, SIMPLE_SHA256, analyze, gate + + +def write_case(path: Path, times: list[float], seed: int, wout_hash: str) -> None: + direct = path / "direct" + direct.mkdir(parents=True) + np.savetxt(direct / "times_lost.dat", list(enumerate(times, start=1))) + prompt = sum(0.0 < value <= 0.001 for value in times) + late = sum(0.001 < value < 0.3 and not np.isclose(value, 0.3, atol=1e-12) for value in times) + result = { + "status": "ok", + "particles": len(times), + "seed": seed, + "wout_sha256": wout_hash, + "simple_sha256": SIMPLE_SHA256, + "birth_surface": 0.3, + "prompt_time": 0.001, + "trace_time": 0.3, + "direct": {"prompt_count": prompt, "late_count": late, "total_count": prompt + late}, + } + (path / "result.json").write_text(json.dumps(result)) + + +def test_analyze_concatenates_seed_pairs_and_applies_both_gates(tmp_path) -> None: + manifest = tmp_path / "manifest.tsv" + results = tmp_path / "results" + references = tmp_path / "references" + candidate_hash = "a" * 64 + seeds = [1, 2] + lines = [] + for seed in seeds: + reference = [0.02, 0.03, 0.04, 0.05, 0.3, 0.3, 0.3, 0.3 - 1e-16] + candidate = [0.3] * 7 + [0.3 - 1e-16] + write_case(references / f"seed{seed}_base", reference, seed, BASE_WOUT_SHA256) + case = f"candidate-7-seed{seed}" + write_case(results / case, candidate, seed, candidate_hash) + lines.append(f"{case}\t7\tunused\t{candidate_hash}\t{seed}") + manifest.write_text("\n".join(lines) + "\n") + args = argparse.Namespace( + manifest=manifest, + results=results, + reference_results=references, + output=tmp_path / "out.json", + particles=8, + seeds=seeds, + base_wout_sha256=BASE_WOUT_SHA256, + total_target=0.02, + late_target=0.01, + ) + + result = analyze(args) + + aggregate = result["candidates"]["7"]["aggregate"] + assert aggregate["total"]["change"] == -0.5 + assert aggregate["late"]["change"] == -0.5 + assert result["promoted_candidates"] == ["7"] + + +def test_gate_requires_material_and_statistical_reduction() -> None: + assert not gate({"change": -0.019, "paired_se": 0.001}, 0.02) + assert not gate({"change": -0.021, "paired_se": 0.02}, 0.02) + assert gate({"change": -0.04, "paired_se": 0.02}, 0.02) From cea82f0b4c8e8a89c26653af148b669dd6ef69ca Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 12:26:49 +0200 Subject: [PATCH 054/112] Prime SCBO from resolved direct losses --- build_resolved_scbo_priming.py | 82 +++++++++++++++++++++++++++++ test_build_resolved_scbo_priming.py | 52 ++++++++++++++++++ 2 files changed, 134 insertions(+) create mode 100644 build_resolved_scbo_priming.py create mode 100644 test_build_resolved_scbo_priming.py diff --git a/build_resolved_scbo_priming.py b/build_resolved_scbo_priming.py new file mode 100644 index 0000000..2b9a643 --- /dev/null +++ b/build_resolved_scbo_priming.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def response(candidate_id: int, unit_x: list[float], metrics: dict, source: str) -> dict: + total = metrics["total"] + late = metrics["late"] + return { + "candidate_id": candidate_id, + "unit_x": unit_x, + "status": "ok", + "failure_kind": None, + "observation": { + "value": total["change"], + "variance": total["paired_se"] ** 2, + "constraints": [late["change"] + 0.01], + "constraint_variances": [late["paired_se"] ** 2], + }, + "metrics": {"source": source, "total": total, "late": late}, + } + + +def promotion_rows(document: dict, search_root: Path) -> list[dict]: + rows = [] + for key in sorted(document["candidates"], key=int): + paths = list(search_root.glob(f"wave*/candidates/candidate-{int(key):08d}/request.json")) + if len(paths) != 1: + raise ValueError(f"candidate {key} request inventory differs") + request = json.loads(paths[0].read_text()) + aggregate = document["candidates"][key]["aggregate"] + rows.append(response(len(rows) + 1, request["unit_x"], aggregate, "promotion1024")) + return rows + + +def blend_rows(document: dict, start: int) -> list[dict]: + rows = [] + for case in document["cases"]: + metrics = {name: case[name] for name in ("total", "late")} + rows.append(response(start + len(rows), case["unit"], metrics, "blend256")) + return rows + + +def build(args: argparse.Namespace) -> list[dict]: + promotion = json.loads(args.promotion.read_text()) + blend = json.loads(args.blend.read_text()) + rows = promotion_rows(promotion, args.search_root) + rows.extend(blend_rows(blend, len(rows) + 1)) + if len({tuple(row["unit_x"]) for row in rows}) != len(rows): + raise ValueError("resolved priming coordinates contain a duplicate") + return rows + + +def write_rows(rows: list[dict], output: Path) -> None: + output.mkdir(parents=True, exist_ok=False) + for row in rows: + case = output / f"candidate-{row['candidate_id']:08d}" + case.mkdir() + (case / "response.json").write_text( + json.dumps(row, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--promotion", type=Path, required=True) + root.add_argument("--blend", type=Path, required=True) + root.add_argument("--search-root", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + write_rows(build(args), args.out) + + +if __name__ == "__main__": + main() diff --git a/test_build_resolved_scbo_priming.py b/test_build_resolved_scbo_priming.py new file mode 100644 index 0000000..df66cda --- /dev/null +++ b/test_build_resolved_scbo_priming.py @@ -0,0 +1,52 @@ +from __future__ import annotations + +import argparse +import json + +from build_resolved_scbo_priming import build + + +def test_build_preserves_paired_variances_and_late_constraint(tmp_path) -> None: + search = tmp_path / "search" / "wave00" / "candidates" / "candidate-00000007" + search.mkdir(parents=True) + (search / "request.json").write_text(json.dumps({"unit_x": [0.2, 0.3]})) + promotion = { + "candidates": { + "7": { + "aggregate": { + "total": {"change": -0.03, "paired_se": 0.004}, + "late": {"change": -0.02, "paired_se": 0.003}, + } + } + } + } + blend = { + "cases": [ + { + "unit": [0.4, 0.5], + "total": {"change": -0.01, "paired_se": 0.02}, + "late": {"change": 0.01, "paired_se": 0.03}, + } + ] + } + promotion_path = tmp_path / "promotion.json" + blend_path = tmp_path / "blend.json" + promotion_path.write_text(json.dumps(promotion)) + blend_path.write_text(json.dumps(blend)) + args = argparse.Namespace( + promotion=promotion_path, + blend=blend_path, + search_root=tmp_path / "search", + out=tmp_path / "out", + ) + + rows = build(args) + + assert [row["candidate_id"] for row in rows] == [1, 2] + assert rows[0]["observation"] == { + "value": -0.03, + "variance": 0.004**2, + "constraints": [-0.01], + "constraint_variances": [0.003**2], + } + assert rows[1]["observation"]["constraints"] == [0.02] From cbadb6015357d24bb62abd78b46aebc49a300742 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 12:28:27 +0200 Subject: [PATCH 055/112] Size SCBO initialization for resolved observations --- prime_alpha_scbo.py | 28 ++++++++++++++++++---------- test_prime_alpha_scbo.py | 20 +++++++++++++++++++- 2 files changed, 37 insertions(+), 11 deletions(-) diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py index 4da66b7..20d13f9 100644 --- a/prime_alpha_scbo.py +++ b/prime_alpha_scbo.py @@ -20,16 +20,7 @@ def prime(args: argparse.Namespace) -> None: if args.local_only else priming_rows(scout, extra) ) - dimension = len(rows[0]["unit_x"]) - configuration = { - "dimension": dimension, - "constraint_count": 1, - "budget": len(rows) + args.new_calls, - "seed": args.seed, - "workers": args.workers, - "initial_points": args.workers if args.local_only else max(2 * dimension, args.workers), - "initial_length": args.initial_length, - } + configuration = campaign_configuration(args, rows) state = prime_state(configuration, rows) state, requests = issue_candidates(state) write_checkpoint(args.state, state) @@ -38,6 +29,23 @@ def prime(args: argparse.Namespace) -> None: ) +def campaign_configuration(args: argparse.Namespace, rows: list[dict]) -> dict: + initial_points = ( + max(len(rows), args.workers) + if args.local_only + else max(2 * len(rows[0]["unit_x"]), args.workers) + ) + return { + "dimension": len(rows[0]["unit_x"]), + "constraint_count": 1, + "budget": len(rows) + args.new_calls, + "seed": args.seed, + "workers": args.workers, + "initial_points": initial_points, + "initial_length": args.initial_length, + } + + def priming_rows(scout: dict, extra: list[dict] | None = None) -> list[dict]: dimension = len(scout["cases"][0]["unit"]) target = float(scout["late_reduction_target"]) diff --git a/test_prime_alpha_scbo.py b/test_prime_alpha_scbo.py index 19c2c5a..65247bf 100644 --- a/test_prime_alpha_scbo.py +++ b/test_prime_alpha_scbo.py @@ -1,6 +1,8 @@ from __future__ import annotations -from prime_alpha_scbo import local_priming_rows, priming_rows +import argparse + +from prime_alpha_scbo import campaign_configuration, local_priming_rows, priming_rows def test_priming_rows_add_reference_and_preserve_failures() -> None: @@ -54,3 +56,19 @@ def test_priming_rows_add_reference_and_preserve_failures() -> None: local = local_priming_rows(scout, extra) assert [row["candidate_id"] for row in local] == [0, 1] assert local[1]["unit_x"] == extra[0]["unit_x"] + + +def test_local_configuration_accepts_all_resolved_priming_rows() -> None: + rows = [{"unit_x": [0.5, 0.5]} for _ in range(17)] + args = argparse.Namespace( + local_only=True, + workers=8, + new_calls=128, + seed=7102, + initial_length=0.3, + ) + + configuration = campaign_configuration(args, rows) + + assert configuration["initial_points"] == 17 + assert configuration["budget"] == 145 From 0ab15c33cfa23c3c01683559d89a4787f62391f8 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 17:37:54 +0200 Subject: [PATCH 056/112] Add spatial barrier atlas and Condor workers --- build_spatial_manifest.py | 45 ++++ evaluate_spatial_atlas.py | 44 ++++ evaluate_spatial_surface.py | 26 ++ generate_spatial_grid.py | 30 +++ run_scbo_candidate.sh | 46 ++++ run_spatial_surface.sh | 24 ++ scbo_backend.py | 132 +++++++++++ scripts/plot_topology_surface.py | 109 +++++++++ spatial_atlas.py | 106 +++++++++ spatial_barrier.py | 186 +++++++++++++++ spatial_grid.py | 396 +++++++++++++++++++++++++++++++ test_build_spatial_manifest.py | 30 +++ test_scbo_backend.py | 35 +++ test_spatial_atlas.py | 43 ++++ test_spatial_barrier.py | 67 ++++++ test_spatial_grid.py | 76 ++++++ 16 files changed, 1395 insertions(+) create mode 100755 build_spatial_manifest.py create mode 100644 evaluate_spatial_atlas.py create mode 100644 evaluate_spatial_surface.py create mode 100644 generate_spatial_grid.py create mode 100755 run_scbo_candidate.sh create mode 100755 run_spatial_surface.sh create mode 100644 scbo_backend.py create mode 100644 scripts/plot_topology_surface.py create mode 100644 spatial_atlas.py create mode 100644 spatial_barrier.py create mode 100644 spatial_grid.py create mode 100644 test_build_spatial_manifest.py create mode 100644 test_scbo_backend.py create mode 100644 test_spatial_atlas.py create mode 100644 test_spatial_barrier.py create mode 100644 test_spatial_grid.py diff --git a/build_spatial_manifest.py b/build_spatial_manifest.py new file mode 100755 index 0000000..cf6a0ae --- /dev/null +++ b/build_spatial_manifest.py @@ -0,0 +1,45 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +from spatial_grid import file_sha256 + + +def build_manifest(atlas_root: Path) -> str: + lines = [] + for manifest_path in sorted(atlas_root.glob("*/design/manifest.json")): + configuration = manifest_path.parent.parent.name + manifest = json.loads(manifest_path.read_text()) + wout = manifest_path.parent.parent / "wout.nc" + if file_sha256(wout) != manifest["wout_sha256"]: + raise ValueError(f"wout hash mismatch for {configuration}") + for record in manifest["records"]: + case = f"{configuration}-{record['name']}" + values = ( + case, + f"{configuration}/design/{record['name']}", + record["design_sha256"], + record["start_sha256"], + f"{configuration}/wout.nc", + manifest["wout_sha256"], + f"{configuration}/surfaces/{record['name']}", + ) + lines.append("\t".join(values)) + if not lines: + raise ValueError("no spatial design manifests found") + return "\n".join(lines) + "\n" + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--atlas-root", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + args.out.write_text(build_manifest(args.atlas_root.resolve())) diff --git a/evaluate_spatial_atlas.py b/evaluate_spatial_atlas.py new file mode 100644 index 0000000..160572b --- /dev/null +++ b/evaluate_spatial_atlas.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python3 +import argparse +import json +from pathlib import Path + +import numpy as np + +from spatial_atlas import load_spatial_atlas, score_spatial_atlas + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--topology", type=Path, nargs="+", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--risk-out", type=Path, required=True) + root.add_argument("--sigma-cells", type=float, default=1.0) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + atlas = load_spatial_atlas([path.resolve() for path in args.topology]) + result = score_spatial_atlas(atlas, sigma_cells=args.sigma_cells) + payload = { + "aliasing_half_range": result.aliasing_half_range, + "refinement_changes": result.refinement_changes.tolist(), + "refinement_interval": result.refinement_interval, + "schema_name": "alpha-loss.spatial-barrier-score", + "schema_version": 1, + "score": result.score, + "shift_scores": result.shift_scores.tolist(), + "shift_worst_channels": result.shift_worst_channels.tolist(), + "sigma_cells": args.sigma_cells, + "surfaces": result.surfaces.tolist(), + } + args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") + np.savez_compressed( + args.risk_out, + risk=result.risk, + surfaces=result.surfaces, + shifts=atlas["shifts"], + lambda_values=atlas["lambda_values"], + signs=atlas["signs"], + ) diff --git a/evaluate_spatial_surface.py b/evaluate_spatial_surface.py new file mode 100644 index 0000000..7dfe299 --- /dev/null +++ b/evaluate_spatial_surface.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python3 +import argparse +from pathlib import Path + +from spatial_grid import run_surface_classification + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--design", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--trace-time", type=float, default=0.02) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + run_surface_classification( + args.wout.resolve(), + args.design.resolve(), + args.out.resolve(), + args.simple_executable.resolve(), + trace_time=args.trace_time, + ) diff --git a/generate_spatial_grid.py b/generate_spatial_grid.py new file mode 100644 index 0000000..cc099f9 --- /dev/null +++ b/generate_spatial_grid.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python3 +import argparse +from pathlib import Path + +import numpy as np + +from spatial_grid import generate_design + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--surfaces", type=float, nargs="+", required=True) + root.add_argument("--ntheta", type=int, default=16) + root.add_argument("--nzeta", type=int, default=16) + root.add_argument("--nmu", type=int, default=9) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + generate_design( + args.wout.resolve(), + args.out.resolve(), + np.asarray(args.surfaces), + ntheta=args.ntheta, + nzeta=args.nzeta, + nmu=args.nmu, + ) diff --git a/run_scbo_candidate.sh b/run_scbo_candidate.sh new file mode 100755 index 0000000..15ea47f --- /dev/null +++ b/run_scbo_candidate.sh @@ -0,0 +1,46 @@ +#!/bin/bash +set -euo pipefail + +index=${1:?candidate manifest index required} +wave_root=$CAMPAIGN_ROOT/$WAVE +line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") +IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" +test -n "$case_name" +case_root=$wave_root/candidates/$case_name +input_name=$(basename "$relative_input") +test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" +test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" + +set +e +(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) +vmec_exit=$? +set -e +if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then + python3 "$CODE_ROOT/build_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind equilibrium_failure + exit 0 +fi + +wout=$case_root/wout_${case_name}.nc +wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) +export OMP_NUM_THREADS=$ALLOCATED_CPUS +python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ + --wout "$wout" \ + --wout-sha256 "$wout_sha" \ + --out "$case_root/direct_result" \ + --simple-executable "$SIMPLE_X" \ + --simple-sha256 "$SIMPLE_SHA256" \ + --particles "${PARTICLES:-256}" \ + --seed "${PARTICLE_SEED:-12345}" \ + --birth-surface "${BIRTH_SURFACE:-0.3}" \ + --trace-time "${TRACE_TIME:-0.3}" \ + --loss-threshold "${LOSS_THRESHOLD:-0.38}" +python3 "$CODE_ROOT/build_scbo_response.py" \ + --request "$case_root/request.json" \ + --result "$case_root/direct_result/result.json" \ + --reference-times "$REFERENCE_TIMES" \ + --out "$case_root/response.json" \ + --late-target "${LATE_TARGET:-0.01}" diff --git a/run_spatial_surface.sh b/run_spatial_surface.sh new file mode 100755 index 0000000..a6f3b94 --- /dev/null +++ b/run_spatial_surface.sh @@ -0,0 +1,24 @@ +#!/bin/bash +set -euo pipefail + +index=${1:?surface manifest index required} +line=$(sed -n "$((index + 1))p" "$ATLAS_ROOT/manifest.tsv") +IFS=$'\t' read -r case_name design_relative design_sha start_sha wout_relative wout_sha output_relative <<< "$line" +test -n "$case_name" +design=$ATLAS_ROOT/$design_relative +output=$ATLAS_ROOT/$output_relative +wout=$ATLAS_ROOT/$wout_relative +test "$(sha256sum "$design/design.npz" | cut -d' ' -f1)" = "$design_sha" +test "$(sha256sum "$design/start.dat" | cut -d' ' -f1)" = "$start_sha" +test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" +test "$(sha256sum "$CODE_ROOT/evaluate_spatial_surface.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" +test "$(sha256sum "$CODE_ROOT/spatial_grid.py" | cut -d' ' -f1)" = "$SPATIAL_GRID_SHA256" +test "$(sha256sum "$CODE_ROOT/simple_barrier.py" | cut -d' ' -f1)" = "$SIMPLE_BARRIER_SHA256" +export OMP_NUM_THREADS=$ALLOCATED_CPUS +python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ + --wout "$wout" \ + --design "$design" \ + --out "$output" \ + --simple-executable "$SIMPLE_X" \ + --trace-time "${TRACE_TIME:-0.02}" diff --git a/scbo_backend.py b/scbo_backend.py new file mode 100644 index 0000000..b5dc1cd --- /dev/null +++ b/scbo_backend.py @@ -0,0 +1,132 @@ +from __future__ import annotations + +import argparse +import json +import subprocess +from pathlib import Path + + +def runnable_nodes(snapshot: str, required_cpus: int = 48) -> list[str]: + nodes = [] + for line in snapshot.splitlines(): + if not line.strip(): + continue + name, state, counts = line.split("|", 2) + _, idle, _, _ = (int(value) for value in counts.split("/")) + if state.rstrip("*") in {"idle", "mix"} and idle >= required_cpus: + nodes.append(name) + return nodes + + +def choose_backend(snapshot: str, workers: int = 8, required_cpus: int = 48) -> str: + return "slurm" if len(runnable_nodes(snapshot, required_cpus)) >= workers else "condor" + + +def _condor_environment(values: dict[str, str]) -> str: + items = [f"{key}={value}" for key, value in sorted(values.items())] + if any('"' in item or "\n" in item for item in items): + raise ValueError("Condor environment values cannot contain quotes or newlines") + return " ".join(items) + + +def condor_submit_text( + *, + executable: Path, + campaign_root: Path, + wave: str, + environment: dict[str, str], + jobs: int, + cpus: int, + memory_mb: int, +) -> str: + if jobs <= 0 or cpus <= 0 or memory_mb <= 0: + raise ValueError("jobs, cpus, and memory must be positive") + logs = campaign_root / wave / "logs" + merged = { + **environment, + "ALLOCATED_CPUS": str(cpus), + "CAMPAIGN_ROOT": str(campaign_root), + "WAVE": wave, + } + return "\n".join( + [ + "universe = vanilla", + f"executable = {executable}", + "arguments = $(Process)", + f'initialdir = {campaign_root}', + f'environment = "{_condor_environment(merged)}"', + f"request_cpus = {cpus}", + f"request_memory = {memory_mb}MB", + 'requirements = (OpSys == "LINUX") && (Arch == "X86_64")', + "should_transfer_files = NO", + "getenv = False", + f"output = {logs}/condor_$(Cluster)_$(Process).out", + f"error = {logs}/condor_$(Cluster)_$(Process).err", + f"log = {logs}/condor_$(Cluster).log", + "notification = Never", + f"queue {jobs}", + "", + ] + ) + + +def snapshot_aclustercapacity(host: str) -> str: + command = [ + "ssh", + host, + 'sinfo -N -h -p compute -o "%N|%t|%C"', + ] + return subprocess.run(command, check=True, text=True, capture_output=True).stdout + + +def write_submit(args: argparse.Namespace) -> None: + environment = json.loads(args.environment.read_text()) + text = condor_submit_text( + executable=args.executable.resolve(), + campaign_root=args.campaign_root.resolve(), + wave=args.wave, + environment=environment, + jobs=args.jobs, + cpus=args.cpus, + memory_mb=args.memory_mb, + ) + args.out.write_text(text) + + +def report_choice(args: argparse.Namespace) -> None: + snapshot = snapshot_aclustercapacity(args.host) + nodes = runnable_nodes(snapshot, args.required_cpus) + result = { + "backend": "slurm" if len(nodes) >= args.workers else "condor", + "required_cpus": args.required_cpus, + "runnable_nodes": nodes, + "snapshot": snapshot.splitlines(), + "workers": args.workers, + } + print(json.dumps(result, indent=2, sort_keys=True)) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + commands = root.add_subparsers(required=True) + choose = commands.add_parser("choose") + choose.add_argument("--host", default="acluster") + choose.add_argument("--workers", type=int, default=8) + choose.add_argument("--required-cpus", type=int, default=48) + choose.set_defaults(action=report_choice) + submit = commands.add_parser("write-condor") + submit.add_argument("--executable", type=Path, required=True) + submit.add_argument("--campaign-root", type=Path, required=True) + submit.add_argument("--wave", required=True) + submit.add_argument("--environment", type=Path, required=True) + submit.add_argument("--jobs", type=int, default=8) + submit.add_argument("--cpus", type=int, required=True) + submit.add_argument("--memory-mb", type=int, required=True) + submit.add_argument("--out", type=Path, required=True) + submit.set_defaults(action=write_submit) + return root + + +if __name__ == "__main__": + arguments = parser().parse_args() + arguments.action(arguments) diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py new file mode 100644 index 0000000..4ed0f94 --- /dev/null +++ b/scripts/plot_topology_surface.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +from pathlib import Path + +import matplotlib.pyplot as plt +from matplotlib.colors import BoundaryNorm, ListedColormap +from matplotlib.patches import Patch +import numpy as np + + +COLORS = ("#8A8A8A", "#276FBF", "#D1495B", "#F28E2B") +LABELS = ("passing / unclassified", "ideal", "non-ideal", "lost unresolved") + + +def _periodic_edges(count: int) -> np.ndarray: + return np.linspace(0.0, 2.0 * np.pi, count + 1) + + +def plot_surface(topology_file: Path, out: Path) -> None: + data = np.load(topology_file) + topology = data["topology"] + particle_index = data["particle_index"] + lost = data["lost"] if "lost" in data else np.zeros_like(topology, dtype=bool) + lambdas = data["lambda_values"] + signs = data["signs"] if "signs" in data else np.array([-1.0, 1.0]) + surface = float(data["surface"]) + field = data["b"][0] + if topology.ndim != 5 or topology.shape[1:3] != (2, 2): + raise ValueError("topology must have shape (lambda, sign, shift, theta, zeta)") + + nlambda, _, _, ntheta, nzeta = topology.shape + figure, axes = plt.subplots( + 2, + nlambda, + figsize=(3.15 * nlambda, 5.8), + sharex=True, + sharey=True, + squeeze=False, + ) + xedges = _periodic_edges(nzeta) + yedges = _periodic_edges(ntheta) + cmap = ListedColormap(COLORS) + cmap.set_bad("white") + norm = BoundaryNorm((-0.5, 0.5, 1.5, 2.5, 3.5), cmap.N) + zeta = np.linspace(0.0, 2.0 * np.pi, nzeta, endpoint=False) + theta = np.linspace(0.0, 2.0 * np.pi, ntheta, endpoint=False) + for mu_index, lambda_value in enumerate(lambdas): + for sign_index, sign_value in enumerate(signs): + sign = r"$v_\parallel > 0$" if sign_value > 0.0 else r"$v_\parallel < 0$" + axis = axes[sign_index, mu_index] + values = topology[mu_index, sign_index, 0].copy() + unresolved_loss = lost[mu_index, sign_index, 0] & (values == 0) + values[unresolved_loss] = 3 + values = np.ma.masked_where( + particle_index[mu_index, sign_index, 0] < 0, + values, + ) + axis.pcolormesh( + xedges, yedges, values, cmap=cmap, norm=norm, shading="flat" + ) + if np.ptp(field) > 0.0: + axis.contour( + zeta, + theta, + field, + levels=5, + colors="black", + linewidths=0.35, + alpha=0.45, + ) + axis.set_title(rf"$\mu B_0/E={lambda_value:.3f}$, {sign}") + axis.set_aspect("equal") + axis.set_xticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) + axis.set_yticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) + for axis in axes[-1]: + axis.set_xlabel(r"field-period Boozer angle $N_{FP}\zeta$") + for axis in axes[:, 0]: + axis.set_ylabel(r"Boozer poloidal angle $\theta$") + figure.legend( + [Patch(facecolor=color, label=label) for color, label in zip(COLORS, LABELS)] + + [Patch(facecolor="white", edgecolor="black", label="forbidden")], + LABELS + ("forbidden",), + loc="upper center", + ncol=4, + frameon=False, + bbox_to_anchor=(0.5, 0.925), + ) + figure.suptitle( + rf"ALPES topology on $s={surface:.2f}$; solid color: topology, contours: $|B|$", + y=0.995, + ) + figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.88)) + out.parent.mkdir(parents=True, exist_ok=True) + figure.savefig(out, dpi=200, facecolor="white") + plt.close(figure) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--topology", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + plot_surface(args.topology, args.out) diff --git a/spatial_atlas.py b/spatial_atlas.py new file mode 100644 index 0000000..09e6d02 --- /dev/null +++ b/spatial_atlas.py @@ -0,0 +1,106 @@ +from __future__ import annotations + +from dataclasses import dataclass +from pathlib import Path + +import numpy as np + +from spatial_barrier import SpatialBarrierResult, spatial_barrier_score + + +@dataclass(frozen=True) +class SpatialAtlasResult: + score: float + aliasing_half_range: float + shift_scores: np.ndarray + shift_worst_channels: np.ndarray + surfaces: np.ndarray + refinement_interval: tuple[float, float] | None + refinement_changes: np.ndarray + risk: np.ndarray + + +def _matching(reference: np.ndarray, candidate: np.ndarray, name: str) -> None: + if reference.shape != candidate.shape or not np.allclose( + reference, candidate, rtol=0.0, atol=1.0e-12 + ): + raise ValueError(f"atlas files have inconsistent {name}") + + +def load_spatial_atlas(paths: list[Path]) -> dict[str, np.ndarray]: + if not paths: + raise ValueError("at least one topology file is required") + records = [dict(np.load(path)) for path in paths] + records.sort(key=lambda item: float(item["surface"])) + for name in ("lambda_values", "shifts", "signs"): + reference = records[0][name] + for record in records[1:]: + _matching(reference, record[name], name) + topology = np.stack([item["topology"] for item in records]) + particle_index = np.stack([item["particle_index"] for item in records]) + weights = np.stack([item["weights"] for item in records]) + if topology.shape != particle_index.shape: + raise ValueError("topology and particle-index shapes differ") + return { + "lambda_values": records[0]["lambda_values"], + "particle_index": particle_index, + "shifts": records[0]["shifts"], + "signs": records[0]["signs"], + "surfaces": np.array([float(item["surface"]) for item in records]), + "topology": topology, + "weights": weights, + } + + +def _refinement_changes(risk: np.ndarray, weights: np.ndarray) -> np.ndarray: + mean_risk = np.mean(risk, axis=(1, 2)) + changes = np.zeros(risk.shape[0] - 1) + for surface in range(len(changes)): + interval_weights = 0.5 * (weights[surface] + weights[surface + 1]) + difference = np.abs(mean_risk[surface + 1] - mean_risk[surface]) + changes[surface] = float(np.sum(interval_weights * difference)) + return changes + + +def score_spatial_atlas( + atlas: dict[str, np.ndarray], sigma_cells: float = 1.0 +) -> SpatialAtlasResult: + topology = atlas["topology"] + weights = atlas["weights"] + surfaces = atlas["surfaces"] + if topology.ndim != 6: + raise ValueError( + "atlas topology must have shape (surface, mu, sign, shift, theta, zeta)" + ) + shift_results: list[SpatialBarrierResult] = [] + for shift in range(topology.shape[3]): + shift_topology = topology[:, :, :, shift] + shift_results.append( + spatial_barrier_score( + shift_topology, + shift_topology > 0, + weights[:, shift], + np.ones(topology.shape[1:3]), + sigma_cells=sigma_cells, + ) + ) + scores = np.array([item.score for item in shift_results]) + worst = np.array([item.worst_channel for item in shift_results]) + risk = np.stack([item.risk for item in shift_results], axis=3) + mean_risk = np.mean(risk, axis=3) + mean_weights = np.mean(weights, axis=1) + changes = _refinement_changes(mean_risk, mean_weights) + interval = None + if len(changes): + index = int(np.argmax(changes)) + interval = (float(surfaces[index]), float(surfaces[index + 1])) + return SpatialAtlasResult( + score=float(np.mean(scores)), + aliasing_half_range=float(0.5 * np.ptp(scores)), + shift_scores=scores, + shift_worst_channels=worst, + surfaces=surfaces, + refinement_interval=interval, + refinement_changes=changes, + risk=risk, + ) diff --git a/spatial_barrier.py b/spatial_barrier.py new file mode 100644 index 0000000..fecc76b --- /dev/null +++ b/spatial_barrier.py @@ -0,0 +1,186 @@ +from __future__ import annotations + +from dataclasses import dataclass + +import numpy as np +from scipy.ndimage import gaussian_filter, label + + +@dataclass(frozen=True) +class SpatialBarrierResult: + score: float + worst_channel: float + channel_scores: np.ndarray + risk: np.ndarray + + +def periodic_kernel_risk( + nonideal: np.ndarray, + valid: np.ndarray, + weights: np.ndarray, + sigma_cells: float = 1.0, +) -> np.ndarray: + nonideal = np.asarray(nonideal, dtype=bool) + valid = np.asarray(valid, dtype=bool) + weights = np.broadcast_to(np.asarray(weights, dtype=float), nonideal.shape) + if nonideal.shape != valid.shape or nonideal.ndim < 2: + raise ValueError("nonideal and valid must have equal shapes with angular axes") + if sigma_cells <= 0.0 or np.any(weights < 0.0): + raise ValueError("sigma and weights must be nonnegative") + support = valid * weights + axes = tuple(range(nonideal.ndim - 2, nonideal.ndim)) + sigma = tuple( + 0.0 if axis not in axes else sigma_cells for axis in range(nonideal.ndim) + ) + numerator = gaussian_filter(nonideal * support, sigma=sigma, mode="wrap") + denominator = gaussian_filter(support, sigma=sigma, mode="wrap") + return np.divide( + numerator, + denominator, + out=np.zeros_like(numerator, dtype=float), + where=denominator > 0.0, + ) + + +def periodic_components(mask: np.ndarray) -> tuple[np.ndarray, int]: + mask = np.asarray(mask, dtype=bool) + if mask.ndim != 2: + raise ValueError("component mask must be two-dimensional") + labels, count = label(mask) + parent = np.arange(count + 1) + + def root(item: int) -> int: + while parent[item] != item: + parent[item] = parent[parent[item]] + item = parent[item] + return item + + def join(left: int, right: int) -> None: + if left and right: + parent[root(right)] = root(left) + + for column in range(mask.shape[1]): + join(int(labels[0, column]), int(labels[-1, column])) + for row in range(mask.shape[0]): + join(int(labels[row, 0]), int(labels[row, -1])) + roots = sorted({root(item) for item in range(1, count + 1)}) + remap = {item: index + 1 for index, item in enumerate(roots)} + output = np.zeros_like(labels) + for item in range(1, count + 1): + output[labels == item] = remap[root(item)] + return output, len(roots) + + +def _component_capacities( + components: np.ndarray, count: int, risk: np.ndarray, weights: np.ndarray +) -> np.ndarray: + total = float(np.sum(weights)) + if total <= 0.0: + raise ValueError("angular weights must have positive sum") + values = np.zeros(count + 1) + for item in range(1, count + 1): + selected = components == item + values[item] = float(np.sum(weights[selected] * risk[selected]) / total) + return values + + +def _overlap_capacity( + left_components: np.ndarray, + left_item: int, + right_components: np.ndarray, + right_item: int, + left_risk: np.ndarray, + right_risk: np.ndarray, + weights: np.ndarray, +) -> float: + overlap = (left_components == left_item) & (right_components == right_item) + if not np.any(overlap): + return 0.0 + return float( + np.sum(weights[overlap] * np.minimum(left_risk[overlap], right_risk[overlap])) + / np.sum(weights) + ) + + +def strongest_channel( + nonideal: np.ndarray, risk: np.ndarray, weights: np.ndarray +) -> float: + nonideal = np.asarray(nonideal, dtype=bool) + risk = np.asarray(risk, dtype=float) + weights = np.broadcast_to(np.asarray(weights, dtype=float), nonideal.shape) + if nonideal.ndim != 3 or risk.shape != nonideal.shape: + raise ValueError("channel inputs must have shape (surface, theta, zeta)") + components = [periodic_components(layer) for layer in nonideal] + first_labels, first_count = components[0] + capacity = _component_capacities(first_labels, first_count, risk[0], weights[0]) + for surface in range(1, nonideal.shape[0]): + left_labels, left_count = components[surface - 1] + right_labels, right_count = components[surface] + node = _component_capacities( + right_labels, right_count, risk[surface], weights[surface] + ) + edge_weights = 0.5 * (weights[surface - 1] + weights[surface]) + updated = np.zeros(right_count + 1) + for right_item in range(1, right_count + 1): + for left_item in range(1, left_count + 1): + edge = _overlap_capacity( + left_labels, + left_item, + right_labels, + right_item, + risk[surface - 1], + risk[surface], + edge_weights, + ) + updated[right_item] = max( + updated[right_item], + min(capacity[left_item], edge, node[right_item]), + ) + capacity = updated + return float(np.max(capacity, initial=0.0)) + + +def spatial_barrier_score( + topology: np.ndarray, + valid: np.ndarray, + angular_weights: np.ndarray, + population_weights: np.ndarray, + sigma_cells: float = 1.0, +) -> SpatialBarrierResult: + topology = np.asarray(topology) + valid = np.asarray(valid, dtype=bool) + if topology.shape != valid.shape or topology.ndim != 5: + raise ValueError( + "topology and valid must have shape (surface, mu, sign, theta, zeta)" + ) + angular_weights = np.broadcast_to( + np.asarray(angular_weights, dtype=float), + (topology.shape[0], *topology.shape[-2:]), + ) + population_weights = np.broadcast_to( + np.asarray(population_weights, dtype=float), topology.shape[1:3] + ) + if np.any(population_weights < 0.0) or np.sum(population_weights) <= 0.0: + raise ValueError("population weights must be nonnegative with positive sum") + nonideal = (topology == 2) & valid + risk = periodic_kernel_risk( + nonideal, + valid, + angular_weights[:, None, None], + sigma_cells, + ) + scores = np.zeros(topology.shape[1:3]) + for mu_index in range(topology.shape[1]): + for sign_index in range(topology.shape[2]): + scores[mu_index, sign_index] = strongest_channel( + nonideal[:, mu_index, sign_index], + risk[:, mu_index, sign_index], + angular_weights, + ) + normalized = population_weights / np.sum(population_weights) + return SpatialBarrierResult( + score=float(np.sum(normalized * scores)), + worst_channel=float(np.max(scores)), + channel_scores=scores, + risk=risk, + ) diff --git a/spatial_grid.py b/spatial_grid.py new file mode 100644 index 0000000..b7fbf9b --- /dev/null +++ b/spatial_grid.py @@ -0,0 +1,396 @@ +from __future__ import annotations + +import hashlib +import json +import shutil +import subprocess +from pathlib import Path + +import numpy as np + +import simple_barrier + + +B_TARGET = 5.865 +LAMBDA_TOLERANCE = 2.0e-6 + + +def file_sha256(path: Path) -> str: + digest = hashlib.sha256() + with path.open("rb") as handle: + for block in iter(lambda: handle.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def pitch_quantile_lambdas(count: int) -> np.ndarray: + if count <= 0: + raise ValueError("mu count must be positive") + absolute_pitch = (np.arange(count, dtype=float) + 0.5) / count + return np.sort(1.0 - absolute_pitch**2) + + +def angular_grid( + ntheta: int, nzeta: int, nfp: int, shift: float +) -> tuple[np.ndarray, np.ndarray]: + if ntheta <= 0 or nzeta <= 0 or nfp <= 0: + raise ValueError("angular counts and nfp must be positive") + theta = 2.0 * np.pi * (np.arange(ntheta) + shift) / ntheta + zeta = 2.0 * np.pi * (np.arange(nzeta) + shift) / (nfp * nzeta) + return np.meshgrid(theta, zeta, indexing="ij") + + +def fourier_field( + cosine: np.ndarray, + sine: np.ndarray, + xm: np.ndarray, + xn: np.ndarray, + theta: np.ndarray, + zeta: np.ndarray, +) -> np.ndarray: + phase = xm[:, None, None] * theta - xn[:, None, None] * zeta + value = np.zeros_like(theta, dtype=float) + if cosine.size: + value += np.sum(cosine[:, None, None] * np.cos(phase), axis=0) + if sine.size: + value += np.sum(sine[:, None, None] * np.sin(phase), axis=0) + return value + + +def _surface_xyz(bx, surface: int, theta: np.ndarray, zeta: np.ndarray) -> np.ndarray: + xm = np.asarray(bx.xm_b) + xn = np.asarray(bx.xn_b) + empty = np.empty(0) + r = fourier_field(bx.rmnc_b[:, surface], empty, xm, xn, theta, zeta) + z = fourier_field(empty, bx.zmns_b[:, surface], xm, xn, theta, zeta) + nu = fourier_field(empty, bx.numns_b[:, surface], xm, xn, theta, zeta) + phi = zeta - nu + return np.stack((r * np.cos(phi), r * np.sin(phi), z), axis=0) + + +def surface_weights(xyz: np.ndarray) -> np.ndarray: + dtheta = np.roll(xyz, -1, axis=1) - np.roll(xyz, 1, axis=1) + dzeta = np.roll(xyz, -1, axis=2) - np.roll(xyz, 1, axis=2) + jacobian = np.linalg.norm( + np.cross(dtheta, dzeta, axisa=0, axisb=0, axisc=0), axis=0 + ) + if not np.all(np.isfinite(jacobian)) or np.sum(jacobian) <= 0.0: + raise ValueError("invalid surface Jacobian") + return jacobian / np.sum(jacobian) + + +def _boozer(wout: Path, surfaces: np.ndarray, mpol: int, ntor: int): + from simsopt.mhd import Boozer, Vmec + + transform = Boozer(Vmec(str(wout), verbose=False), mpol=mpol, ntor=ntor) + transform.register(surfaces) + transform.run() + if transform.bx.bmnc_b.shape[1] != len(surfaces): + raise ValueError("Boozer transform did not return every requested surface") + return transform.bx + + +def _to_reference(wout: Path, points: np.ndarray) -> np.ndarray: + import pysimple + + pysimple.init( + wout, + isw_field_type=2, + ntestpart=1, + num_surf=1, + sbeg=np.array([float(points[0, 0])]), + ) + reference = np.zeros_like(points, order="F") + backend = pysimple._fortran_backend + backend.params_wrapper.integ_traj_to_ref(np.asfortranarray(points), reference) + return reference + + +def _design_surface( + wout: Path, + bx, + surface_index: int, + surface: float, + ntheta: int, + nzeta: int, + lambdas: np.ndarray, + shifts: np.ndarray, + b_scale: float, +) -> dict[str, np.ndarray]: + shape = (len(lambdas), 2, len(shifts), ntheta, nzeta) + particle_index = np.full(shape, -1, dtype=int) + starts = [] + b_fields = [] + weights = [] + signs = np.array([1.0, -1.0]) + for shift_index, shift in enumerate(shifts): + theta, zeta = angular_grid(ntheta, nzeta, int(bx.nfp), float(shift)) + b_field = ( + fourier_field( + bx.bmnc_b[:, surface_index], + bx.bmns_b[:, surface_index] if bx.bmns_b.size else np.empty(0), + np.asarray(bx.xm_b), + np.asarray(bx.xn_b), + theta, + zeta, + ) + * b_scale + ) + b_fields.append(b_field) + weights.append(surface_weights(_surface_xyz(bx, surface_index, theta, zeta))) + for mu_index, lambda_value in enumerate(lambdas): + for sign_index, sign in enumerate(signs): + for angular_index in np.ndindex(theta.shape): + item = [ + surface, + theta[angular_index], + zeta[angular_index], + 1.0, + sign * 0.5, + ] + particle_index[ + mu_index, sign_index, shift_index, *angular_index + ] = len(starts) + starts.append(item) + points = np.asarray(starts, dtype=float).T + reference = _to_reference(wout, points).T + return { + "b": np.asarray(b_fields), + "lambda": lambdas, + "particle_index": particle_index, + "shifts": shifts, + "signs": signs, + "start": reference, + "surface": np.array(surface), + "weights": np.asarray(weights), + } + + +def generate_design( + wout: Path, + out: Path, + surfaces: np.ndarray, + ntheta: int = 16, + nzeta: int = 16, + nmu: int = 9, + shifts: np.ndarray = np.array([0.0, 0.5]), + mpol: int = 16, + ntor: int = 16, +) -> dict: + if out.exists(): + raise FileExistsError(out) + out.mkdir(parents=True) + bx = _boozer(wout, surfaces, mpol, ntor) + _, b_scale = simple_barrier.reactor_scale(wout) + lambdas = pitch_quantile_lambdas(nmu) + records = [] + for index, surface in enumerate(surfaces): + name = f"s{surface:.5f}".replace(".", "p") + directory = out / name + directory.mkdir() + design = _design_surface( + wout, bx, index, float(surface), ntheta, nzeta, lambdas, shifts, b_scale + ) + np.savez_compressed(directory / "design.npz", **design) + np.savetxt(directory / "start.dat", design["start"], fmt="%.17e") + records.append( + { + "design_sha256": file_sha256(directory / "design.npz"), + "name": name, + "particles": len(design["start"]), + "start_sha256": file_sha256(directory / "start.dat"), + "surface": float(surface), + } + ) + manifest = { + "b_scale": b_scale, + "coordinate_convention": "SIMPLE Boozer angles mapped to VMEC reference starts", + "invariant_calibration": "same executable, same point, 10 microsecond trace", + "lambda_definition": "mu * 5.865 T / E", + "mpol": mpol, + "nmu": nmu, + "ntheta": ntheta, + "ntor": ntor, + "nzeta": nzeta, + "records": records, + "schema_name": "alpha-loss.spatial-topology-design", + "schema_version": 1, + "shifts": shifts.tolist(), + "wout_sha256": file_sha256(wout), + } + (out / "manifest.json").write_text( + json.dumps(manifest, indent=2, sort_keys=True) + "\n" + ) + return manifest + + +def spatial_classify_namelist( + *, particle_count: int, surface: float, wout: Path, trace_time: float +) -> str: + trace = simple_barrier._fortran_d(trace_time) + namelist = simple_barrier.CLASSIFY_NAMELIST.format( + n=particle_count, + notrace_passing=0, + ttime=trace, + sbeg=surface, + face=simple_barrier._fortran_d(1.0), + rz=simple_barrier._fortran_d(simple_barrier.reactor_scale(wout)[0]), + b=simple_barrier._fortran_d(simple_barrier.reactor_scale(wout)[1]), + seed=12345, + ) + return ( + namelist.replace("&config\n", "&config\n startmode = 2\n", 1) + .replace("tcut = -1d0", f"tcut = {trace}") + .replace("class_plot = .True.", "class_plot = .False.") + ) + + +def calibrate_fixed_invariant( + design, calibration_classes: np.ndarray +) -> dict[str, np.ndarray]: + particle_index = design["particle_index"] + particle_count = len(design["start"]) + expected_indices = np.arange(1, particle_count + 1) + if not np.array_equal(calibration_classes[:, 0].astype(int), expected_indices): + raise ValueError("calibration particle indices are incomplete or unordered") + pitch_squared = design["start"][:, 4] ** 2 + field_per_particle = (1.0 - pitch_squared) / calibration_classes[:, 2] + field_grid = field_per_particle[particle_index] + field = np.mean(field_grid, axis=(0, 1)) + if np.max(np.abs(field_grid - field[None, None])) > 1.0e-6: + raise ValueError("calibration field differs across duplicate grid points") + + shape = particle_index.shape + lambda_grid = np.broadcast_to(design["lambda"][:, None, None, None, None], shape) + sign_grid = np.broadcast_to(design["signs"][None, :, None, None, None], shape) + target_pitch_squared = 1.0 - lambda_grid * field_grid / (B_TARGET * 1.0e4) + selected = target_pitch_squared >= 0.0 + calibration_rows = particle_index[selected] + starts = design["start"][calibration_rows].copy() + starts[:, 4] = sign_grid[selected] * np.sqrt(target_pitch_squared[selected]) + final_index = np.full(shape, -1, dtype=int) + final_index[selected] = np.arange(len(starts)) + expected_lambda = lambda_grid[selected] + return { + "b": field / 1.0e4, + "expected_lambda": expected_lambda, + "particle_index": final_index, + "start": starts, + } + + +def _run_simple( + directory: Path, + wout: Path, + starts: np.ndarray, + namelist: str, + simple_executable: Path, + timeout_seconds: float, +) -> np.ndarray: + directory.mkdir(parents=True, exist_ok=True) + shutil.copyfile(wout, directory / "wout.nc") + np.savetxt(directory / "start.dat", starts, fmt="%.17e") + (directory / "simple.in").write_text(namelist) + completed = subprocess.run( + [str(simple_executable)], + cwd=directory, + text=True, + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + timeout=timeout_seconds, + check=False, + ) + (directory / "simple.stdout").write_text(completed.stdout) + if completed.returncode != 0 or not (directory / "class_parts.dat").exists(): + raise RuntimeError(f"SIMPLE classification failed with {completed.returncode}") + return np.loadtxt(directory / "class_parts.dat", ndmin=2) + + +def run_surface_classification( + wout: Path, + design_dir: Path, + out: Path, + simple_executable: Path, + trace_time: float = 0.02, + timeout_seconds: float = 3600.0, +) -> Path: + if out.exists(): + raise FileExistsError(out) + out.mkdir(parents=True) + design = np.load(design_dir / "design.npz") + calibration_count = len(design["start"]) + calibration_time = min(trace_time, 1.0e-5) + calibration_namelist = spatial_classify_namelist( + particle_count=calibration_count, + surface=float(design["surface"]), + wout=wout, + trace_time=calibration_time, + ) + calibration_classes = _run_simple( + out / "invariant_calibration", + wout, + design["start"], + calibration_namelist, + simple_executable, + timeout_seconds, + ) + calibrated = calibrate_fixed_invariant(design, calibration_classes) + particle_count = len(calibrated["start"]) + namelist = spatial_classify_namelist( + particle_count=particle_count, + surface=float(design["surface"]), + wout=wout, + trace_time=trace_time, + ) + classes = _run_simple( + out, + wout, + calibrated["start"], + namelist, + simple_executable, + timeout_seconds, + ) + times = np.loadtxt(out / "times_lost.dat", ndmin=2) + expected_indices = np.arange(1, particle_count + 1) + if not np.array_equal(classes[:, 0].astype(int), expected_indices): + raise ValueError("class_parts.dat particle indices are incomplete or unordered") + if not np.array_equal(times[:, 0].astype(int), expected_indices): + raise ValueError("times_lost.dat particle indices are incomplete or unordered") + observed_lambda = classes[:, 2] * B_TARGET * 1.0e4 + lambda_error = float( + np.max(np.abs(observed_lambda - calibrated["expected_lambda"])) + ) + if lambda_error > LAMBDA_TOLERANCE: + raise ValueError( + f"fixed mu B0 / E changed by {lambda_error:.6g}; " + f"tolerance is {LAMBDA_TOLERANCE:.6g}" + ) + topology = np.zeros(calibrated["particle_index"].shape, dtype=np.int8) + passing = np.zeros_like(topology, dtype=bool) + lost = np.zeros_like(topology, dtype=bool) + trap_parameter = np.full_like(topology, np.nan, dtype=float) + selected = calibrated["particle_index"] >= 0 + indices = calibrated["particle_index"][selected] + topology[selected] = classes[indices, 4].astype(np.int8) + passing[selected] = times[indices, 2] < 0.0 + lost[selected] = times[indices, 1] < trace_time * (1.0 - 1.0e-12) + trap_parameter[selected] = times[indices, 2] + np.savez_compressed( + out / "topology.npz", + topology=topology, + b=calibrated["b"], + lambda_values=design["lambda"], + lambda_error_max=np.array(lambda_error), + lost=lost, + particle_index=calibrated["particle_index"], + passing=passing, + signs=design["signs"], + simple_sha256=np.array(file_sha256(simple_executable)), + shifts=design["shifts"], + surface=design["surface"], + trap_parameter=trap_parameter, + trace_time=np.array(trace_time), + weights=design["weights"], + wout_sha256=np.array(file_sha256(wout)), + ) + return out / "topology.npz" diff --git a/test_build_spatial_manifest.py b/test_build_spatial_manifest.py new file mode 100644 index 0000000..b90e6b0 --- /dev/null +++ b/test_build_spatial_manifest.py @@ -0,0 +1,30 @@ +import json +from pathlib import Path + +from build_spatial_manifest import build_manifest +from spatial_grid import file_sha256 + + +def test_build_manifest_includes_wout_and_surface_hashes(tmp_path: Path) -> None: + design = tmp_path / "alpes" / "design" + surface = design / "s0p30000" + surface.mkdir(parents=True) + wout = tmp_path / "alpes" / "wout.nc" + wout.write_bytes(b"equilibrium") + (surface / "design.npz").write_bytes(b"design") + (surface / "start.dat").write_bytes(b"starts") + manifest = { + "wout_sha256": file_sha256(wout), + "records": [ + { + "name": "s0p30000", + "design_sha256": file_sha256(surface / "design.npz"), + "start_sha256": file_sha256(surface / "start.dat"), + } + ], + } + (design / "manifest.json").write_text(json.dumps(manifest)) + fields = build_manifest(tmp_path).strip().split("\t") + assert fields[0] == "alpes-s0p30000" + assert fields[4] == "alpes/wout.nc" + assert fields[6] == "alpes/surfaces/s0p30000" diff --git a/test_scbo_backend.py b/test_scbo_backend.py new file mode 100644 index 0000000..76dc3d2 --- /dev/null +++ b/test_scbo_backend.py @@ -0,0 +1,35 @@ +from pathlib import Path + +from scbo_backend import choose_backend, condor_submit_text, runnable_nodes + + +SNAPSHOT = """node1|idle|0/64/0/64 +node2|mix|16/48/0/64 +node3|mix|32/32/0/64 +node4|down*|0/64/0/64 +""" + + +def test_capacity_requires_whole_candidate_slots() -> None: + assert runnable_nodes(SNAPSHOT) == ["node1", "node2"] + assert choose_backend(SNAPSHOT, workers=2) == "slurm" + assert choose_backend(SNAPSHOT, workers=3) == "condor" + + +def test_condor_submit_is_shared_filesystem_and_credential_free() -> None: + text = condor_submit_text( + executable=Path("/temp/ert/run_scbo_candidate.sh"), + campaign_root=Path("/temp/ert/runs/campaign"), + wave="wave03", + environment={"CODE_ROOT": "/temp/ert/code", "SIMPLE_X": "/temp/ert/simple.x"}, + jobs=8, + cpus=4, + memory_mb=4096, + ) + assert "queue 8" in text + assert "request_cpus = 4" in text + assert "request_memory = 4096MB" in text + assert "should_transfer_files = NO" in text + assert "getenv = False" in text + assert "CAMPAIGN_ROOT=/temp/ert/runs/campaign" in text + assert "WAVE=wave03" in text diff --git a/test_spatial_atlas.py b/test_spatial_atlas.py new file mode 100644 index 0000000..483e0b4 --- /dev/null +++ b/test_spatial_atlas.py @@ -0,0 +1,43 @@ +from pathlib import Path + +import numpy as np + +from spatial_atlas import load_spatial_atlas, score_spatial_atlas + + +def _write_surface(path: Path, surface: float, hole: slice) -> Path: + topology = np.ones((1, 2, 2, 8, 8), dtype=np.int8) + topology[:, :, :, hole, 2:5] = 2 + particle_index = np.arange(topology.size).reshape(topology.shape) + np.savez_compressed( + path, + topology=topology, + particle_index=particle_index, + weights=np.ones((2, 8, 8)) / 64.0, + lambda_values=np.array([0.5]), + shifts=np.array([0.0, 0.5]), + signs=np.array([1.0, -1.0]), + surface=np.array(surface), + ) + return path + + +def test_atlas_sorts_surfaces_and_scores_each_shift(tmp_path: Path) -> None: + outer = _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 4)) + inner = _write_surface(tmp_path / "inner.npz", 0.3, slice(1, 4)) + atlas = load_spatial_atlas([outer, inner]) + result = score_spatial_atlas(atlas, sigma_cells=0.5) + np.testing.assert_allclose(result.surfaces, [0.3, 0.8]) + assert result.score > 0.0 + assert result.shift_scores.shape == (2,) + assert result.refinement_interval == (0.3, 0.8) + + +def test_misaligned_middle_surface_closes_channel(tmp_path: Path) -> None: + paths = [ + _write_surface(tmp_path / "inner.npz", 0.3, slice(1, 4)), + _write_surface(tmp_path / "middle.npz", 0.55, slice(5, 8)), + _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 4)), + ] + result = score_spatial_atlas(load_spatial_atlas(paths), sigma_cells=0.5) + assert result.score == 0.0 diff --git a/test_spatial_barrier.py b/test_spatial_barrier.py new file mode 100644 index 0000000..cf553e9 --- /dev/null +++ b/test_spatial_barrier.py @@ -0,0 +1,67 @@ +import numpy as np + +from spatial_barrier import ( + periodic_components, + periodic_kernel_risk, + spatial_barrier_score, + strongest_channel, +) + + +def test_periodic_components_join_wrapped_hole() -> None: + mask = np.zeros((5, 6), dtype=bool) + mask[2, [0, 5]] = True + components, count = periodic_components(mask) + assert count == 1 + assert components[2, 0] == components[2, 5] == 1 + + +def test_kernel_risk_respects_periodicity_and_invalid_cells() -> None: + nonideal = np.zeros((5, 6), dtype=bool) + nonideal[2, 0] = True + valid = np.ones_like(nonideal) + valid[2, 1] = False + risk = periodic_kernel_risk(nonideal, valid, np.ones_like(nonideal)) + assert risk[2, 5] > risk[2, 3] + assert np.all((0.0 <= risk) & (risk <= 1.0)) + + +def test_aligned_holes_form_channel_and_misaligned_holes_do_not() -> None: + aligned = np.zeros((3, 8, 8), dtype=bool) + aligned[:, 2:5, 3:6] = True + risk = aligned.astype(float) + aligned_score = strongest_channel(aligned, risk, np.ones((8, 8))) + misaligned = aligned.copy() + misaligned[1] = np.roll(misaligned[1], 4, axis=0) + misaligned_score = strongest_channel( + misaligned, misaligned.astype(float), np.ones((8, 8)) + ) + assert aligned_score > 0.0 + assert misaligned_score == 0.0 + + +def test_duplicate_surface_does_not_change_bottleneck_capacity() -> None: + mask = np.zeros((3, 8, 8), dtype=bool) + mask[:, 1:4, 2:6] = True + baseline = strongest_channel(mask, mask.astype(float), np.ones((8, 8))) + refined = np.insert(mask, 1, mask[1], axis=0) + score = strongest_channel(refined, refined.astype(float), np.ones((8, 8))) + assert score == baseline + + +def test_spatial_score_uses_population_weights_and_reports_worst() -> None: + topology = np.ones((3, 2, 2, 8, 8), dtype=int) + topology[:, 0, 0, 1:5, 1:5] = 2 + topology[:, 1, 1, 2:4, 2:4] = 2 + valid = np.ones_like(topology, dtype=bool) + population = np.array([[3.0, 0.0], [0.0, 1.0]]) + result = spatial_barrier_score( + topology, + valid, + np.ones((8, 8)), + population, + sigma_cells=0.5, + ) + assert result.channel_scores[0, 0] > result.channel_scores[1, 1] > 0.0 + assert result.score < result.worst_channel + assert result.score > result.channel_scores[1, 1] diff --git a/test_spatial_grid.py b/test_spatial_grid.py new file mode 100644 index 0000000..94c2cc0 --- /dev/null +++ b/test_spatial_grid.py @@ -0,0 +1,76 @@ +import numpy as np +from pathlib import Path + +import simple_barrier +from spatial_grid import ( + angular_grid, + calibrate_fixed_invariant, + fourier_field, + pitch_quantile_lambdas, + spatial_classify_namelist, +) + + +def test_pitch_quantiles_represent_uniform_absolute_pitch() -> None: + values = pitch_quantile_lambdas(9) + np.testing.assert_allclose(np.sort(np.sqrt(1.0 - values)), (np.arange(9) + 0.5) / 9) + assert np.all((0.0 < values) & (values < 1.0)) + + +def test_angular_grid_is_endpoint_excluded_and_shifted() -> None: + theta, zeta = angular_grid(4, 6, 2, 0.0) + shifted_theta, shifted_zeta = angular_grid(4, 6, 2, 0.5) + assert theta.shape == zeta.shape == (4, 6) + assert theta.max() < 2.0 * np.pi + assert zeta.max() < np.pi + np.testing.assert_allclose(shifted_theta - theta, np.pi / 4) + np.testing.assert_allclose(shifted_zeta - zeta, np.pi / 12) + + +def test_fourier_field_uses_boozer_phase_convention() -> None: + theta, zeta = angular_grid(5, 7, 2, 0.0) + value = fourier_field( + np.array([2.0, 3.0]), + np.array([0.0, 4.0]), + np.array([0, 1]), + np.array([0, 2]), + theta, + zeta, + ) + expected = 2.0 + 3.0 * np.cos(theta - 2.0 * zeta) + 4.0 * np.sin(theta - 2.0 * zeta) + np.testing.assert_allclose(value, expected) + + +def test_spatial_classifier_preserves_toroidal_launch_position(monkeypatch) -> None: + monkeypatch.setattr(simple_barrier, "reactor_scale", lambda _: (2.0, 3.0)) + text = spatial_classify_namelist( + particle_count=64, + surface=0.55, + wout=Path("wout.nc"), + trace_time=0.02, + ) + assert "startmode = 2" in text + assert "class_plot = .False." in text + assert "tcut = 0.02" in text + + +def test_invariant_calibration_uses_pinned_executable_field() -> None: + shape = (2, 2, 1, 1, 2) + particle_index = np.arange(np.prod(shape)).reshape(shape) + starts = np.zeros((particle_index.size, 5)) + starts[:, 3] = 1.0 + starts[:, 4] = np.tile([0.5, 0.5], particle_index.size // 2) + field = np.broadcast_to(np.array([5.0e4, 7.0e4]), shape) + classes = np.zeros((particle_index.size, 6)) + classes[:, 0] = np.arange(1, particle_index.size + 1) + classes[:, 2] = 0.75 / field.ravel() + design = { + "lambda": np.array([0.5, 1.0]), + "particle_index": particle_index, + "signs": np.array([1.0, -1.0]), + "start": starts, + } + calibrated = calibrate_fixed_invariant(design, classes) + assert calibrated["start"].shape[0] == 6 + np.testing.assert_allclose(calibrated["b"], [[[5.0, 7.0]]]) + assert np.count_nonzero(calibrated["particle_index"] < 0) == 2 From 037814e7d0a094be3993e9abc20c48ec56b4f6d3 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 17:46:36 +0200 Subject: [PATCH 057/112] Overlay magnetic topology landmarks --- scripts/plot_topology_surface.py | 144 +++++++++++++++++++++++++++---- test_plot_topology_surface.py | 14 +++ 2 files changed, 143 insertions(+), 15 deletions(-) create mode 100644 test_plot_topology_surface.py diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py index 4ed0f94..aeb0747 100644 --- a/scripts/plot_topology_surface.py +++ b/scripts/plot_topology_surface.py @@ -6,19 +6,85 @@ import matplotlib.pyplot as plt from matplotlib.colors import BoundaryNorm, ListedColormap +from matplotlib.lines import Line2D from matplotlib.patches import Patch import numpy as np +from scipy.ndimage import maximum_filter, minimum_filter COLORS = ("#8A8A8A", "#276FBF", "#D1495B", "#F28E2B") -LABELS = ("passing / unclassified", "ideal", "non-ideal", "lost unresolved") +LABELS = ( + "passing / unclassified", + "ideal", + "non-ideal", + "lost, no topology", +) +B_TARGET = 5.865 def _periodic_edges(count: int) -> np.ndarray: return np.linspace(0.0, 2.0 * np.pi, count + 1) -def plot_surface(topology_file: Path, out: Path) -> None: +def periodic_critical_points( + field: np.ndarray, +) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + field = np.asarray(field, dtype=float) + if field.ndim != 2 or min(field.shape) < 3: + raise ValueError("field must be a two-dimensional periodic grid") + maxima = field == maximum_filter(field, size=3, mode="wrap") + minima = field == minimum_filter(field, size=3, mode="wrap") + dtheta = 0.5 * (np.roll(field, -1, axis=0) - np.roll(field, 1, axis=0)) + dzeta = 0.5 * (np.roll(field, -1, axis=1) - np.roll(field, 1, axis=1)) + htheta = np.roll(field, -1, axis=0) - 2.0 * field + np.roll(field, 1, axis=0) + hzeta = np.roll(field, -1, axis=1) - 2.0 * field + np.roll(field, 1, axis=1) + hcross = 0.25 * ( + np.roll(np.roll(field, -1, axis=0), -1, axis=1) + - np.roll(np.roll(field, -1, axis=0), 1, axis=1) + - np.roll(np.roll(field, 1, axis=0), -1, axis=1) + + np.roll(np.roll(field, 1, axis=0), 1, axis=1) + ) + gradient = dtheta**2 + dzeta**2 + stationary = gradient == minimum_filter(gradient, size=3, mode="wrap") + saddles = stationary & (htheta * hzeta - hcross**2 < 0.0) + return np.argwhere(maxima), np.argwhere(minima), np.argwhere(saddles) + + +def _layout(nlambda: int): + if nlambda <= 4: + return 2, nlambda, lambda mu, sign: sign * nlambda + mu + columns = 6 + rows = int(np.ceil(2 * nlambda / columns)) + return rows, columns, lambda mu, sign: 2 * mu + sign + + +def _scatter_points( + axis, points: np.ndarray, theta: np.ndarray, zeta: np.ndarray, **style +) -> None: + if len(points): + axis.scatter(zeta[points[:, 1]], theta[points[:, 0]], **style) + + +def _legend_handles(): + return ( + [Patch(facecolor=color, label=label) for color, label in zip(COLORS, LABELS)] + + [Patch(facecolor="white", edgecolor="black", label="forbidden")] + + [ + Line2D([], [], color="#7A3E9D", linestyle="--", label="turning contour"), + Line2D( + [], [], color="black", marker="^", linestyle="", label="$B$ maximum" + ), + Line2D( + [], [], color="black", marker="v", linestyle="", label="$B$ minimum" + ), + Line2D( + [], [], color="#7A3E9D", marker="x", linestyle="", label="$B$ saddle" + ), + ] + ) + + +def plot_surface(topology_file: Path, out: Path, label: str) -> None: data = np.load(topology_file) topology = data["topology"] particle_index = data["particle_index"] @@ -31,10 +97,11 @@ def plot_surface(topology_file: Path, out: Path) -> None: raise ValueError("topology must have shape (lambda, sign, shift, theta, zeta)") nlambda, _, _, ntheta, nzeta = topology.shape + nrows, ncolumns, panel_index = _layout(nlambda) figure, axes = plt.subplots( - 2, - nlambda, - figsize=(3.15 * nlambda, 5.8), + nrows, + ncolumns, + figsize=(2.75 * ncolumns, 2.65 * nrows + 2.0), sharex=True, sharey=True, squeeze=False, @@ -46,10 +113,11 @@ def plot_surface(topology_file: Path, out: Path) -> None: norm = BoundaryNorm((-0.5, 0.5, 1.5, 2.5, 3.5), cmap.N) zeta = np.linspace(0.0, 2.0 * np.pi, nzeta, endpoint=False) theta = np.linspace(0.0, 2.0 * np.pi, ntheta, endpoint=False) + maxima, minima, saddles = periodic_critical_points(field) for mu_index, lambda_value in enumerate(lambdas): for sign_index, sign_value in enumerate(signs): sign = r"$v_\parallel > 0$" if sign_value > 0.0 else r"$v_\parallel < 0$" - axis = axes[sign_index, mu_index] + axis = axes.flat[panel_index(mu_index, sign_index)] values = topology[mu_index, sign_index, 0].copy() unresolved_loss = lost[mu_index, sign_index, 0] & (values == 0) values[unresolved_loss] = 3 @@ -70,28 +138,73 @@ def plot_surface(topology_file: Path, out: Path) -> None: linewidths=0.35, alpha=0.45, ) - axis.set_title(rf"$\mu B_0/E={lambda_value:.3f}$, {sign}") + turning = B_TARGET / lambda_value + if np.min(field) < turning < np.max(field): + axis.contour( + zeta, + theta, + field, + levels=[turning], + colors="#7A3E9D", + linestyles="--", + linewidths=0.8, + ) + _scatter_points( + axis, + maxima, + theta, + zeta, + marker="^", + facecolors="none", + edgecolors="black", + s=18, + linewidths=0.6, + ) + _scatter_points( + axis, + minima, + theta, + zeta, + marker="v", + facecolors="white", + edgecolors="black", + s=18, + linewidths=0.6, + ) + _scatter_points( + axis, + saddles, + theta, + zeta, + marker="x", + c="#7A3E9D", + s=14, + linewidths=0.6, + ) + axis.set_title(rf"$\mu B_0/E={lambda_value:.3f}$, {sign}", fontsize=9) axis.set_aspect("equal") axis.set_xticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) axis.set_yticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) + for axis in axes.flat[2 * nlambda :]: + axis.set_visible(False) for axis in axes[-1]: axis.set_xlabel(r"field-period Boozer angle $N_{FP}\zeta$") for axis in axes[:, 0]: axis.set_ylabel(r"Boozer poloidal angle $\theta$") figure.legend( - [Patch(facecolor=color, label=label) for color, label in zip(COLORS, LABELS)] - + [Patch(facecolor="white", edgecolor="black", label="forbidden")], - LABELS + ("forbidden",), + handles=_legend_handles(), loc="upper center", - ncol=4, + ncol=3, + fontsize=9, frameon=False, - bbox_to_anchor=(0.5, 0.925), + bbox_to_anchor=(0.5, 0.94), ) figure.suptitle( - rf"ALPES topology on $s={surface:.2f}$; solid color: topology, contours: $|B|$", + rf"{label} topology on $s={surface:.2f}$; solid color: topology, contours: $|B|$", y=0.995, ) - figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.88)) + figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.78)) + figure.subplots_adjust(hspace=0.32, wspace=0.12) out.parent.mkdir(parents=True, exist_ok=True) figure.savefig(out, dpi=200, facecolor="white") plt.close(figure) @@ -101,9 +214,10 @@ def parser() -> argparse.ArgumentParser: root = argparse.ArgumentParser() root.add_argument("--topology", type=Path, required=True) root.add_argument("--out", type=Path, required=True) + root.add_argument("--label", default="configuration") return root if __name__ == "__main__": args = parser().parse_args() - plot_surface(args.topology, args.out) + plot_surface(args.topology, args.out, args.label) diff --git a/test_plot_topology_surface.py b/test_plot_topology_surface.py new file mode 100644 index 0000000..0aaa384 --- /dev/null +++ b/test_plot_topology_surface.py @@ -0,0 +1,14 @@ +import numpy as np + +from scripts.plot_topology_surface import periodic_critical_points + + +def test_periodic_critical_points_find_extrema_and_saddles() -> None: + angles = 2.0 * np.pi * np.arange(16) / 16 + theta, zeta = np.meshgrid(angles, angles, indexing="ij") + field = np.cos(theta) + np.cos(zeta) + maxima, minima, saddles = periodic_critical_points(field) + assert [0, 0] in maxima.tolist() + assert [8, 8] in minima.tolist() + assert [0, 8] in saddles.tolist() + assert [8, 0] in saddles.tolist() From 963f48d5438dbf1ff05109a4a0f1f2d19c6ea969 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 17:49:39 +0200 Subject: [PATCH 058/112] Add direct reference worker --- run_direct_reference.sh | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100755 run_direct_reference.sh diff --git a/run_direct_reference.sh b/run_direct_reference.sh new file mode 100755 index 0000000..f4b83ad --- /dev/null +++ b/run_direct_reference.sh @@ -0,0 +1,22 @@ +#!/bin/bash +set -euo pipefail + +index=${1:?reference manifest index required} +line=$(sed -n "$((index + 1))p" "$REFERENCE_ROOT/manifest.tsv") +IFS=$'\t' read -r case_name seed <<< "$line" +test -n "$case_name" +test "$(sha256sum "$WOUT" | cut -d' ' -f1)" = "$WOUT_SHA256" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" +test "$(sha256sum "$CODE_ROOT/evaluate_threshold_loss.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" +export OMP_NUM_THREADS=$ALLOCATED_CPUS +python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ + --wout "$WOUT" \ + --wout-sha256 "$WOUT_SHA256" \ + --out "$REFERENCE_ROOT/results/$case_name" \ + --simple-executable "$SIMPLE_X" \ + --simple-sha256 "$SIMPLE_SHA256" \ + --particles "${PARTICLES:-1024}" \ + --seed "$seed" \ + --birth-surface "${BIRTH_SURFACE:-0.25}" \ + --trace-time "${TRACE_TIME:-0.3}" \ + --loss-threshold "${LOSS_THRESHOLD:-0.38}" From f14703d75190c22070798b3caf433366989ff635 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 17:57:44 +0200 Subject: [PATCH 059/112] Support candidate manifests in direct worker --- run_direct_reference.sh | 28 ++++++++++++++++++++++++---- 1 file changed, 24 insertions(+), 4 deletions(-) diff --git a/run_direct_reference.sh b/run_direct_reference.sh index f4b83ad..b1f6568 100755 --- a/run_direct_reference.sh +++ b/run_direct_reference.sh @@ -3,15 +3,35 @@ set -euo pipefail index=${1:?reference manifest index required} line=$(sed -n "$((index + 1))p" "$REFERENCE_ROOT/manifest.tsv") -IFS=$'\t' read -r case_name seed <<< "$line" +IFS=$'\t' read -r -a fields <<< "$line" +case_name=${fields[0]} +if test "${#fields[@]}" -eq 2; then + seed=${fields[1]} + wout_relative= + manifest_wout_sha= +elif test "${#fields[@]}" -eq 5; then + wout_relative=${fields[2]} + manifest_wout_sha=${fields[3]} + seed=${fields[4]} +else + echo "manifest row must have two or five columns" >&2 + exit 2 +fi test -n "$case_name" -test "$(sha256sum "$WOUT" | cut -d' ' -f1)" = "$WOUT_SHA256" +if test -n "$wout_relative"; then + wout=$REFERENCE_ROOT/$wout_relative + wout_sha=$manifest_wout_sha +else + wout=$WOUT + wout_sha=$WOUT_SHA256 +fi +test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" test "$(sha256sum "$CODE_ROOT/evaluate_threshold_loss.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" export OMP_NUM_THREADS=$ALLOCATED_CPUS python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ - --wout "$WOUT" \ - --wout-sha256 "$WOUT_SHA256" \ + --wout "$wout" \ + --wout-sha256 "$wout_sha" \ --out "$REFERENCE_ROOT/results/$case_name" \ --simple-executable "$SIMPLE_X" \ --simple-sha256 "$SIMPLE_SHA256" \ From 90022e9343237a0ec8c91b5419c3fb737055e23f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:01:13 +0200 Subject: [PATCH 060/112] Cap concurrent Condor materialization --- scbo_backend.py | 45 ++++++++++++++++++++++++-------------------- test_scbo_backend.py | 2 ++ 2 files changed, 27 insertions(+), 20 deletions(-) diff --git a/scbo_backend.py b/scbo_backend.py index b5dc1cd..b717f68 100644 --- a/scbo_backend.py +++ b/scbo_backend.py @@ -38,9 +38,12 @@ def condor_submit_text( jobs: int, cpus: int, memory_mb: int, + max_materialize: int | None = None, ) -> str: if jobs <= 0 or cpus <= 0 or memory_mb <= 0: raise ValueError("jobs, cpus, and memory must be positive") + if max_materialize is not None and max_materialize <= 0: + raise ValueError("max_materialize must be positive") logs = campaign_root / wave / "logs" merged = { **environment, @@ -48,26 +51,26 @@ def condor_submit_text( "CAMPAIGN_ROOT": str(campaign_root), "WAVE": wave, } - return "\n".join( - [ - "universe = vanilla", - f"executable = {executable}", - "arguments = $(Process)", - f'initialdir = {campaign_root}', - f'environment = "{_condor_environment(merged)}"', - f"request_cpus = {cpus}", - f"request_memory = {memory_mb}MB", - 'requirements = (OpSys == "LINUX") && (Arch == "X86_64")', - "should_transfer_files = NO", - "getenv = False", - f"output = {logs}/condor_$(Cluster)_$(Process).out", - f"error = {logs}/condor_$(Cluster)_$(Process).err", - f"log = {logs}/condor_$(Cluster).log", - "notification = Never", - f"queue {jobs}", - "", - ] - ) + lines = [ + "universe = vanilla", + f"executable = {executable}", + "arguments = $(Process)", + f"initialdir = {campaign_root}", + f'environment = "{_condor_environment(merged)}"', + f"request_cpus = {cpus}", + f"request_memory = {memory_mb}MB", + 'requirements = (OpSys == "LINUX") && (Arch == "X86_64")', + "should_transfer_files = NO", + "getenv = False", + f"output = {logs}/condor_$(Cluster)_$(Process).out", + f"error = {logs}/condor_$(Cluster)_$(Process).err", + f"log = {logs}/condor_$(Cluster).log", + "notification = Never", + ] + if max_materialize is not None: + lines.append(f"max_materialize = {max_materialize}") + lines.extend([f"queue {jobs}", ""]) + return "\n".join(lines) def snapshot_aclustercapacity(host: str) -> str: @@ -89,6 +92,7 @@ def write_submit(args: argparse.Namespace) -> None: jobs=args.jobs, cpus=args.cpus, memory_mb=args.memory_mb, + max_materialize=args.max_materialize, ) args.out.write_text(text) @@ -122,6 +126,7 @@ def parser() -> argparse.ArgumentParser: submit.add_argument("--jobs", type=int, default=8) submit.add_argument("--cpus", type=int, required=True) submit.add_argument("--memory-mb", type=int, required=True) + submit.add_argument("--max-materialize", type=int) submit.add_argument("--out", type=Path, required=True) submit.set_defaults(action=write_submit) return root diff --git a/test_scbo_backend.py b/test_scbo_backend.py index 76dc3d2..5956723 100644 --- a/test_scbo_backend.py +++ b/test_scbo_backend.py @@ -25,6 +25,7 @@ def test_condor_submit_is_shared_filesystem_and_credential_free() -> None: jobs=8, cpus=4, memory_mb=4096, + max_materialize=8, ) assert "queue 8" in text assert "request_cpus = 4" in text @@ -33,3 +34,4 @@ def test_condor_submit_is_shared_filesystem_and_credential_free() -> None: assert "getenv = False" in text assert "CAMPAIGN_ROOT=/temp/ert/runs/campaign" in text assert "WAVE=wave03" in text + assert "max_materialize = 8" in text From f48f937c18999f3d50e367398ff3fc012a56adc7 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:13:30 +0200 Subject: [PATCH 061/112] Plot radial hole topology evolution --- plot_spatial_evolution.py | 156 +++++++++++++++++++++++++++++++++ test_plot_spatial_evolution.py | 21 +++++ 2 files changed, 177 insertions(+) create mode 100644 plot_spatial_evolution.py create mode 100644 test_plot_spatial_evolution.py diff --git a/plot_spatial_evolution.py b/plot_spatial_evolution.py new file mode 100644 index 0000000..8c195db --- /dev/null +++ b/plot_spatial_evolution.py @@ -0,0 +1,156 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np + +from spatial_atlas import load_spatial_atlas +from spatial_barrier import periodic_components, periodic_kernel_risk, strongest_channel + + +def evolution_fields( + topology: np.ndarray, weights: np.ndarray, shift: int +) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + topology = np.asarray(topology) + weights = np.asarray(weights, dtype=float) + if topology.ndim != 6: + raise ValueError( + "topology must have shape (surface, mu, sign, shift, theta, zeta)" + ) + expected_weights = (topology.shape[0], topology.shape[3], *topology.shape[-2:]) + if weights.shape != expected_weights: + raise ValueError("angular weights do not match topology") + if not 0 <= shift < topology.shape[3]: + raise ValueError("shift index is outside the topology grid") + + selected = topology[:, :, :, shift] + angular_weights = weights[:, shift] + valid = selected > 0 + nonideal = selected == 2 + support = valid * angular_weights[:, None, None] + denominator = np.sum(support, axis=(-2, -1)) + area = np.divide( + np.sum(nonideal * support, axis=(-2, -1)), + denominator, + out=np.zeros_like(denominator), + where=denominator > 0.0, + ) + components = np.zeros(selected.shape[:3], dtype=int) + for surface in range(selected.shape[0]): + for mu_index in range(selected.shape[1]): + for sign_index in range(selected.shape[2]): + _, components[surface, mu_index, sign_index] = periodic_components( + nonideal[surface, mu_index, sign_index] + ) + + risk = periodic_kernel_risk( + nonideal, + valid, + angular_weights[:, None, None], + ) + capacity = np.zeros(selected.shape[:3]) + for stop in range(1, selected.shape[0] + 1): + for mu_index in range(selected.shape[1]): + for sign_index in range(selected.shape[2]): + capacity[stop - 1, mu_index, sign_index] = strongest_channel( + nonideal[:stop, mu_index, sign_index], + risk[:stop, mu_index, sign_index], + angular_weights[:stop], + ) + return area, components, capacity + + +def _edges(centers: np.ndarray) -> np.ndarray: + centers = np.asarray(centers, dtype=float) + if centers.ndim != 1 or not len(centers): + raise ValueError("grid centers must be a nonempty vector") + if len(centers) == 1: + width = max(abs(float(centers[0])) * 0.1, 0.05) + return np.array([centers[0] - width, centers[0] + width]) + midpoints = 0.5 * (centers[:-1] + centers[1:]) + return np.concatenate( + ([centers[0] - (midpoints[0] - centers[0])], midpoints, [centers[-1] + (centers[-1] - midpoints[-1])]) + ) + + +def plot_evolution( + topology_files: list[Path], out: Path, label: str, shift: int = 0 +) -> None: + atlas = load_spatial_atlas(topology_files) + area, components, capacity = evolution_fields( + atlas["topology"], atlas["weights"], shift + ) + surfaces = atlas["surfaces"] + lambdas = atlas["lambda_values"] + signs = atlas["signs"] + fields = ( + (area, "non-ideal trapped fraction", "magma", 0.0, 1.0), + (components, "periodic hole components", "viridis", 0.0, None), + (capacity, "inner-to-radius path capacity", "cividis", 0.0, None), + ) + figure, axes = plt.subplots( + 3, + len(signs), + figsize=(5.0 * len(signs), 9.2), + sharex=True, + sharey=True, + squeeze=False, + layout="constrained", + ) + xedges = _edges(surfaces) + yedges = _edges(lambdas) + for row, (field, name, cmap, lower, upper) in enumerate(fields): + images = [] + if upper is None: + upper = max(float(np.max(field)), 1.0e-12) + for sign_index, sign_value in enumerate(signs): + axis = axes[row, sign_index] + image = axis.pcolormesh( + xedges, + yedges, + field[:, :, sign_index].T, + cmap=cmap, + vmin=lower, + vmax=upper, + shading="flat", + ) + images.append(image) + sign = "> 0" if sign_value > 0.0 else "< 0" + axis.set_title(rf"$v_\parallel {sign}$") + axis.set_xticks(surfaces) + axis.set_yticks(lambdas) + if sign_index == 0: + axis.set_ylabel(r"$\mu B_0/E$") + figure.colorbar( + images[-1], ax=axes[row].tolist(), label=name, pad=0.02, shrink=0.85 + ) + for axis in axes[-1]: + axis.set_xlabel("barrier surface s") + figure.suptitle( + f"{label}: radial evolution of non-ideal topology (lattice shift {shift})" + ) + out.parent.mkdir(parents=True, exist_ok=True) + figure.savefig(out, dpi=200, facecolor="white") + plt.close(figure) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--topology", type=Path, nargs="+", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--label", default="configuration") + root.add_argument("--shift-index", type=int, default=0) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + plot_evolution( + [path.resolve() for path in args.topology], + args.out, + args.label, + args.shift_index, + ) diff --git a/test_plot_spatial_evolution.py b/test_plot_spatial_evolution.py new file mode 100644 index 0000000..ab6b842 --- /dev/null +++ b/test_plot_spatial_evolution.py @@ -0,0 +1,21 @@ +import numpy as np + +from plot_spatial_evolution import evolution_fields + + +def test_evolution_fields_track_disconnected_holes() -> None: + topology = np.ones((3, 1, 2, 1, 8, 8), dtype=np.int8) + topology[:, 0, 0, 0, 1:4, 2:5] = 2 + topology[0, 0, 1, 0, 1:4, 2:5] = 2 + topology[1, 0, 1, 0, 5:8, 2:5] = 2 + topology[2, 0, 1, 0, 1:4, 2:5] = 2 + weights = np.ones((3, 1, 8, 8)) / 64.0 + + area, components, capacity = evolution_fields(topology, weights, shift=0) + + np.testing.assert_allclose(area[:, 0, :], 9.0 / 64.0) + np.testing.assert_array_equal(components[:, 0, :], 1) + assert np.all(capacity[:, 0, 0] > 0.0) + assert capacity[0, 0, 1] > 0.0 + assert capacity[1, 0, 1] == 0.0 + assert capacity[2, 0, 1] == 0.0 From c570e0aa4eef93e6eb88691328f754ddcfbe9ffd Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:16:06 +0200 Subject: [PATCH 062/112] Separate promotion birth-surface contracts --- analyze_direct_promotions.py | 30 +++++++++++++++++---- test_analyze_direct_promotions.py | 44 +++++++++++++++++++++++++++++-- 2 files changed, 67 insertions(+), 7 deletions(-) diff --git a/analyze_direct_promotions.py b/analyze_direct_promotions.py index d4473c0..726dc6e 100644 --- a/analyze_direct_promotions.py +++ b/analyze_direct_promotions.py @@ -28,7 +28,11 @@ def read_manifest(path: Path) -> dict[int, list[dict]]: def validate_result( - path: Path, particles: int, seed: int, wout_sha256: str + path: Path, + particles: int, + seed: int, + wout_sha256: str, + birth_surface: float, ) -> dict: result = json.loads(path.read_text()) expected = { @@ -37,7 +41,7 @@ def validate_result( "seed": seed, "wout_sha256": wout_sha256, "simple_sha256": SIMPLE_SHA256, - "birth_surface": 0.3, + "birth_surface": birth_surface, "prompt_time": 0.001, "trace_time": 0.3, } @@ -51,8 +55,16 @@ def validate_result( return result -def load_case(path: Path, particles: int, seed: int, wout_sha256: str) -> dict: - result = validate_result(path / "result.json", particles, seed, wout_sha256) +def load_case( + path: Path, + particles: int, + seed: int, + wout_sha256: str, + birth_surface: float, +) -> dict: + result = validate_result( + path / "result.json", particles, seed, wout_sha256, birth_surface + ) windows = loss_indicators(path / "direct" / "times_lost.dat", 0.001, 0.3) if len(windows["total"]) != particles: raise ValueError(f"particle count differs in {path}") @@ -86,17 +98,22 @@ def summarize_candidate( per_seed = {} for entry in sorted(entries, key=lambda item: item["seed"]): seed = entry["seed"] + reference_case = args.reference_case_template.format(seed=seed) + if Path(reference_case).name != reference_case: + raise ValueError("reference case template must produce one directory name") reference = load_case( - args.reference_results / f"seed{seed}_base", + args.reference_results / reference_case, args.particles, seed, args.base_wout_sha256, + args.birth_surface, ) candidate = load_case( args.results / entry["case"], args.particles, seed, entry["wout_sha256"], + args.birth_surface, ) references.append(reference) candidates.append(candidate) @@ -142,6 +159,7 @@ def analyze(args: argparse.Namespace) -> dict: return { "schema_name": "alpha-loss.direct-multiseed-promotion", "schema_version": 1, + "birth_surface": args.birth_surface, "particles_per_seed": args.particles, "seeds": args.seeds, "total_reduction_target": args.total_target, @@ -161,6 +179,8 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--particles", type=int, default=1024) root.add_argument("--seeds", type=int, nargs="+", default=[12345, 22345, 32345, 42345]) root.add_argument("--base-wout-sha256", default=BASE_WOUT_SHA256) + root.add_argument("--birth-surface", type=float, default=0.3) + root.add_argument("--reference-case-template", default="seed{seed}_base") root.add_argument("--total-target", type=float, default=0.02) root.add_argument("--late-target", type=float, default=0.01) return root diff --git a/test_analyze_direct_promotions.py b/test_analyze_direct_promotions.py index c9cb895..c930015 100644 --- a/test_analyze_direct_promotions.py +++ b/test_analyze_direct_promotions.py @@ -9,7 +9,13 @@ from analyze_direct_promotions import BASE_WOUT_SHA256, SIMPLE_SHA256, analyze, gate -def write_case(path: Path, times: list[float], seed: int, wout_hash: str) -> None: +def write_case( + path: Path, + times: list[float], + seed: int, + wout_hash: str, + birth_surface: float = 0.3, +) -> None: direct = path / "direct" direct.mkdir(parents=True) np.savetxt(direct / "times_lost.dat", list(enumerate(times, start=1))) @@ -21,7 +27,7 @@ def write_case(path: Path, times: list[float], seed: int, wout_hash: str) -> Non "seed": seed, "wout_sha256": wout_hash, "simple_sha256": SIMPLE_SHA256, - "birth_surface": 0.3, + "birth_surface": birth_surface, "prompt_time": 0.001, "trace_time": 0.3, "direct": {"prompt_count": prompt, "late_count": late, "total_count": prompt + late}, @@ -54,6 +60,8 @@ def test_analyze_concatenates_seed_pairs_and_applies_both_gates(tmp_path) -> Non base_wout_sha256=BASE_WOUT_SHA256, total_target=0.02, late_target=0.01, + birth_surface=0.3, + reference_case_template="seed{seed}_base", ) result = analyze(args) @@ -68,3 +76,35 @@ def test_gate_requires_material_and_statistical_reduction() -> None: assert not gate({"change": -0.019, "paired_se": 0.001}, 0.02) assert not gate({"change": -0.021, "paired_se": 0.02}, 0.02) assert gate({"change": -0.04, "paired_se": 0.02}, 0.02) + + +def test_analyze_requires_declared_s025_reference_contract(tmp_path) -> None: + manifest = tmp_path / "manifest.tsv" + results = tmp_path / "results" + references = tmp_path / "references" + candidate_hash = "b" * 64 + reference = [0.02, 0.03, 0.04, 0.05] + candidate = [0.3] * 4 + write_case( + references / "base-seed17", reference, 17, BASE_WOUT_SHA256, 0.25 + ) + write_case(results / "candidate-9-seed17", candidate, 17, candidate_hash, 0.25) + manifest.write_text(f"candidate-9-seed17\t9\tunused\t{candidate_hash}\t17\n") + args = argparse.Namespace( + manifest=manifest, + results=results, + reference_results=references, + output=tmp_path / "out.json", + particles=4, + seeds=[17], + base_wout_sha256=BASE_WOUT_SHA256, + total_target=0.02, + late_target=0.01, + birth_surface=0.25, + reference_case_template="base-seed{seed}", + ) + + result = analyze(args) + + assert result["birth_surface"] == 0.25 + assert result["promoted_candidates"] == ["9"] From d5941464681e17be82ee19f4ab4f73fbc708d74a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:28:30 +0200 Subject: [PATCH 063/112] Generate capped Slurm candidate arrays --- scbo_backend.py | 82 ++++++++++++++++++++++++++++++++++++++++++++ test_scbo_backend.py | 26 +++++++++++++- 2 files changed, 107 insertions(+), 1 deletion(-) diff --git a/scbo_backend.py b/scbo_backend.py index b717f68..7b08aab 100644 --- a/scbo_backend.py +++ b/scbo_backend.py @@ -2,6 +2,7 @@ import argparse import json +import shlex import subprocess from pathlib import Path @@ -73,6 +74,59 @@ def condor_submit_text( return "\n".join(lines) +def slurm_array_text( + *, + executable: Path, + campaign_root: Path, + wave: str, + environment: dict[str, str], + jobs: int, + cpus: int, + memory_mb: int, + time_limit: str, + max_concurrent: int, +) -> str: + if min(jobs, cpus, memory_mb, max_concurrent) <= 0: + raise ValueError("jobs, resources, and concurrency must be positive") + if not time_limit or "\n" in time_limit: + raise ValueError("time limit must be one nonempty line") + merged = { + **environment, + "ALLOCATED_CPUS": str(cpus), + "CAMPAIGN_ROOT": str(campaign_root), + "WAVE": wave, + } + for key in merged: + if not key.isidentifier(): + raise ValueError(f"invalid environment key {key}") + logs = campaign_root / wave / "logs" + lines = [ + "#!/bin/bash", + f"#SBATCH --array=0-{jobs - 1}%{max_concurrent}", + "#SBATCH --nodes=1", + "#SBATCH --ntasks=1", + f"#SBATCH --cpus-per-task={cpus}", + f"#SBATCH --mem={memory_mb}M", + f"#SBATCH --time={time_limit}", + f"#SBATCH --output={logs}/slurm_%A_%a.out", + f"#SBATCH --error={logs}/slurm_%A_%a.err", + "set -euo pipefail", + "", + ] + lines.extend( + f"export {key}={shlex.quote(str(value))}" + for key, value in sorted(merged.items()) + ) + lines.extend( + [ + "", + f'{shlex.quote(str(executable))} "$SLURM_ARRAY_TASK_ID"', + "", + ] + ) + return "\n".join(lines) + + def snapshot_aclustercapacity(host: str) -> str: command = [ "ssh", @@ -97,6 +151,22 @@ def write_submit(args: argparse.Namespace) -> None: args.out.write_text(text) +def write_slurm(args: argparse.Namespace) -> None: + environment = json.loads(args.environment.read_text()) + text = slurm_array_text( + executable=args.executable.resolve(), + campaign_root=args.campaign_root.resolve(), + wave=args.wave, + environment=environment, + jobs=args.jobs, + cpus=args.cpus, + memory_mb=args.memory_mb, + time_limit=args.time, + max_concurrent=args.max_concurrent, + ) + args.out.write_text(text) + + def report_choice(args: argparse.Namespace) -> None: snapshot = snapshot_aclustercapacity(args.host) nodes = runnable_nodes(snapshot, args.required_cpus) @@ -129,6 +199,18 @@ def parser() -> argparse.ArgumentParser: submit.add_argument("--max-materialize", type=int) submit.add_argument("--out", type=Path, required=True) submit.set_defaults(action=write_submit) + slurm = commands.add_parser("write-slurm") + slurm.add_argument("--executable", type=Path, required=True) + slurm.add_argument("--campaign-root", type=Path, required=True) + slurm.add_argument("--wave", required=True) + slurm.add_argument("--environment", type=Path, required=True) + slurm.add_argument("--jobs", type=int, default=8) + slurm.add_argument("--cpus", type=int, required=True) + slurm.add_argument("--memory-mb", type=int, required=True) + slurm.add_argument("--time", default="04:00:00") + slurm.add_argument("--max-concurrent", type=int, default=8) + slurm.add_argument("--out", type=Path, required=True) + slurm.set_defaults(action=write_slurm) return root diff --git a/test_scbo_backend.py b/test_scbo_backend.py index 5956723..3b76f5d 100644 --- a/test_scbo_backend.py +++ b/test_scbo_backend.py @@ -1,6 +1,11 @@ from pathlib import Path -from scbo_backend import choose_backend, condor_submit_text, runnable_nodes +from scbo_backend import ( + choose_backend, + condor_submit_text, + runnable_nodes, + slurm_array_text, +) SNAPSHOT = """node1|idle|0/64/0/64 @@ -35,3 +40,22 @@ def test_condor_submit_is_shared_filesystem_and_credential_free() -> None: assert "CAMPAIGN_ROOT=/temp/ert/runs/campaign" in text assert "WAVE=wave03" in text assert "max_materialize = 8" in text + + +def test_slurm_array_caps_workers_and_exports_contract() -> None: + text = slurm_array_text( + executable=Path("/home/ert/code/run_scbo_candidate.sh"), + campaign_root=Path("/home/ert/runs/campaign"), + wave="wave03", + environment={"CODE_ROOT": "/home/ert/code", "PARTICLES": "256"}, + jobs=28, + cpus=48, + memory_mb=4096, + time_limit="04:00:00", + max_concurrent=8, + ) + assert "#SBATCH --array=0-27%8" in text + assert "#SBATCH --cpus-per-task=48" in text + assert "#SBATCH --mem=4096M" in text + assert "export CAMPAIGN_ROOT=/home/ert/runs/campaign" in text + assert '/home/ert/code/run_scbo_candidate.sh "$SLURM_ARRAY_TASK_ID"' in text From f0f728f2d9b5ff1d062abab699cf4015869f7928 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:41:37 +0200 Subject: [PATCH 064/112] Resume incomplete spatial surface arrays --- run_spatial_surface.sh | 3 +++ test_run_spatial_surface.py | 22 ++++++++++++++++++++++ 2 files changed, 25 insertions(+) create mode 100644 test_run_spatial_surface.py diff --git a/run_spatial_surface.sh b/run_spatial_surface.sh index a6f3b94..8e2125c 100755 --- a/run_spatial_surface.sh +++ b/run_spatial_surface.sh @@ -8,6 +8,9 @@ test -n "$case_name" design=$ATLAS_ROOT/$design_relative output=$ATLAS_ROOT/$output_relative wout=$ATLAS_ROOT/$wout_relative +if test -f "$output/topology.npz"; then + exit 0 +fi test "$(sha256sum "$design/design.npz" | cut -d' ' -f1)" = "$design_sha" test "$(sha256sum "$design/start.dat" | cut -d' ' -f1)" = "$start_sha" test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" diff --git a/test_run_spatial_surface.py b/test_run_spatial_surface.py new file mode 100644 index 0000000..e56e3de --- /dev/null +++ b/test_run_spatial_surface.py @@ -0,0 +1,22 @@ +import os +import subprocess +from pathlib import Path + + +def test_worker_accepts_existing_topology_without_rerun(tmp_path: Path) -> None: + output = tmp_path / "configuration" / "surfaces" / "s0p80000" + output.mkdir(parents=True) + (output / "topology.npz").write_bytes(b"complete") + (tmp_path / "manifest.tsv").write_text( + "case\tdesign\tdesign-sha\tstart-sha\twout.nc\twout-sha\t" + "configuration/surfaces/s0p80000\n" + ) + environment = {**os.environ, "ATLAS_ROOT": str(tmp_path)} + + completed = subprocess.run( + ["bash", str(Path(__file__).parent / "run_spatial_surface.sh"), "0"], + env=environment, + check=False, + ) + + assert completed.returncode == 0 From 0e7024ecb1b7335ba3842bad35946a24b85b0f48 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 18:54:55 +0200 Subject: [PATCH 065/112] Expose spatial scheduler timeout --- evaluate_spatial_surface.py | 2 ++ run_spatial_surface.sh | 3 ++- test_evaluate_spatial_surface.py | 20 ++++++++++++++++++++ 3 files changed, 24 insertions(+), 1 deletion(-) create mode 100644 test_evaluate_spatial_surface.py diff --git a/evaluate_spatial_surface.py b/evaluate_spatial_surface.py index 7dfe299..a64eaa4 100644 --- a/evaluate_spatial_surface.py +++ b/evaluate_spatial_surface.py @@ -12,6 +12,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--out", type=Path, required=True) root.add_argument("--simple-executable", type=Path, required=True) root.add_argument("--trace-time", type=float, default=0.02) + root.add_argument("--timeout", type=float, default=3600.0) return root @@ -23,4 +24,5 @@ def parser() -> argparse.ArgumentParser: args.out.resolve(), args.simple_executable.resolve(), trace_time=args.trace_time, + timeout_seconds=args.timeout, ) diff --git a/run_spatial_surface.sh b/run_spatial_surface.sh index 8e2125c..837d9ef 100755 --- a/run_spatial_surface.sh +++ b/run_spatial_surface.sh @@ -24,4 +24,5 @@ python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ --design "$design" \ --out "$output" \ --simple-executable "$SIMPLE_X" \ - --trace-time "${TRACE_TIME:-0.02}" + --trace-time "${TRACE_TIME:-0.02}" \ + --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" diff --git a/test_evaluate_spatial_surface.py b/test_evaluate_spatial_surface.py new file mode 100644 index 0000000..8f63f4d --- /dev/null +++ b/test_evaluate_spatial_surface.py @@ -0,0 +1,20 @@ +from evaluate_spatial_surface import parser + + +def test_parser_accepts_scheduler_timeout() -> None: + args = parser().parse_args( + [ + "--wout", + "wout.nc", + "--design", + "design", + "--out", + "output", + "--simple-executable", + "simple.x", + "--timeout", + "7200", + ] + ) + + assert args.timeout == 7200.0 From 18091bfb5af75a365e1fd2031e2210789a0a8fba Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 19:15:59 +0200 Subject: [PATCH 066/112] Improve radial evolution tick readability --- plot_spatial_evolution.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/plot_spatial_evolution.py b/plot_spatial_evolution.py index 8c195db..41ef777 100644 --- a/plot_spatial_evolution.py +++ b/plot_spatial_evolution.py @@ -102,6 +102,9 @@ def plot_evolution( ) xedges = _edges(surfaces) yedges = _edges(lambdas) + tick_indices = np.unique( + np.linspace(0, len(lambdas) - 1, min(5, len(lambdas)), dtype=int) + ) for row, (field, name, cmap, lower, upper) in enumerate(fields): images = [] if upper is None: @@ -121,7 +124,7 @@ def plot_evolution( sign = "> 0" if sign_value > 0.0 else "< 0" axis.set_title(rf"$v_\parallel {sign}$") axis.set_xticks(surfaces) - axis.set_yticks(lambdas) + axis.set_yticks(lambdas[tick_indices]) if sign_index == 0: axis.set_ylabel(r"$\mu B_0/E$") figure.colorbar( From 6c9fd634abbe3f712b1c47d826273472d713e083 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 19:29:26 +0200 Subject: [PATCH 067/112] Preserve adaptive surface radius in plot titles --- scripts/plot_topology_surface.py | 2 +- test_plot_topology_surface.py | 27 ++++++++++++++++++++++++++- 2 files changed, 27 insertions(+), 2 deletions(-) diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py index aeb0747..8041adb 100644 --- a/scripts/plot_topology_surface.py +++ b/scripts/plot_topology_surface.py @@ -200,7 +200,7 @@ def plot_surface(topology_file: Path, out: Path, label: str) -> None: bbox_to_anchor=(0.5, 0.94), ) figure.suptitle( - rf"{label} topology on $s={surface:.2f}$; solid color: topology, contours: $|B|$", + rf"{label} topology on $s={surface:g}$; solid color: topology, contours: $|B|$", y=0.995, ) figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.78)) diff --git a/test_plot_topology_surface.py b/test_plot_topology_surface.py index 0aaa384..bd51edf 100644 --- a/test_plot_topology_surface.py +++ b/test_plot_topology_surface.py @@ -1,6 +1,7 @@ import numpy as np +from matplotlib.figure import Figure -from scripts.plot_topology_surface import periodic_critical_points +from scripts.plot_topology_surface import periodic_critical_points, plot_surface def test_periodic_critical_points_find_extrema_and_saddles() -> None: @@ -12,3 +13,27 @@ def test_periodic_critical_points_find_extrema_and_saddles() -> None: assert [8, 8] in minima.tolist() assert [0, 8] in saddles.tolist() assert [8, 0] in saddles.tolist() + + +def test_surface_title_preserves_adaptive_radius(tmp_path, monkeypatch) -> None: + topology = np.ones((1, 2, 2, 3, 3), dtype=np.int8) + topology_file = tmp_path / "topology.npz" + np.savez_compressed( + topology_file, + topology=topology, + particle_index=np.zeros_like(topology), + lambda_values=np.array([0.75]), + signs=np.array([1.0, -1.0]), + surface=np.array(0.425), + b=np.ones((2, 3, 3)), + ) + titles = [] + original = Figure.suptitle + + def record_title(figure, title, *args, **kwargs): + titles.append(title) + return original(figure, title, *args, **kwargs) + + monkeypatch.setattr(Figure, "suptitle", record_title) + plot_surface(topology_file, tmp_path / "surface.png", "test") + assert "s=0.425" in titles[0] From d584befd53f3f89fc11b2400844f0e658e8bae61 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 19:40:31 +0200 Subject: [PATCH 068/112] Render selected spatial lattice shift --- scripts/plot_topology_surface.py | 19 ++++++++++++------- test_plot_topology_surface.py | 4 +++- 2 files changed, 15 insertions(+), 8 deletions(-) diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py index 8041adb..854a022 100644 --- a/scripts/plot_topology_surface.py +++ b/scripts/plot_topology_surface.py @@ -84,17 +84,20 @@ def _legend_handles(): ) -def plot_surface(topology_file: Path, out: Path, label: str) -> None: +def plot_surface(topology_file: Path, out: Path, label: str, shift: int = 0) -> None: data = np.load(topology_file) topology = data["topology"] particle_index = data["particle_index"] lost = data["lost"] if "lost" in data else np.zeros_like(topology, dtype=bool) lambdas = data["lambda_values"] signs = data["signs"] if "signs" in data else np.array([-1.0, 1.0]) + shifts = data["shifts"] if "shifts" in data else np.arange(topology.shape[2]) surface = float(data["surface"]) - field = data["b"][0] if topology.ndim != 5 or topology.shape[1:3] != (2, 2): raise ValueError("topology must have shape (lambda, sign, shift, theta, zeta)") + if not 0 <= shift < topology.shape[2]: + raise ValueError("lattice shift index is outside the topology grid") + field = data["b"][shift] nlambda, _, _, ntheta, nzeta = topology.shape nrows, ncolumns, panel_index = _layout(nlambda) @@ -118,11 +121,11 @@ def plot_surface(topology_file: Path, out: Path, label: str) -> None: for sign_index, sign_value in enumerate(signs): sign = r"$v_\parallel > 0$" if sign_value > 0.0 else r"$v_\parallel < 0$" axis = axes.flat[panel_index(mu_index, sign_index)] - values = topology[mu_index, sign_index, 0].copy() - unresolved_loss = lost[mu_index, sign_index, 0] & (values == 0) + values = topology[mu_index, sign_index, shift].copy() + unresolved_loss = lost[mu_index, sign_index, shift] & (values == 0) values[unresolved_loss] = 3 values = np.ma.masked_where( - particle_index[mu_index, sign_index, 0] < 0, + particle_index[mu_index, sign_index, shift] < 0, values, ) axis.pcolormesh( @@ -200,7 +203,8 @@ def plot_surface(topology_file: Path, out: Path, label: str) -> None: bbox_to_anchor=(0.5, 0.94), ) figure.suptitle( - rf"{label} topology on $s={surface:g}$; solid color: topology, contours: $|B|$", + rf"{label} topology on $s={surface:g}$, lattice shift {shifts[shift]:g}; " + rf"solid color: topology, contours: $|B|$", y=0.995, ) figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.78)) @@ -215,9 +219,10 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--topology", type=Path, required=True) root.add_argument("--out", type=Path, required=True) root.add_argument("--label", default="configuration") + root.add_argument("--shift-index", type=int, default=0) return root if __name__ == "__main__": args = parser().parse_args() - plot_surface(args.topology, args.out, args.label) + plot_surface(args.topology, args.out, args.label, args.shift_index) diff --git a/test_plot_topology_surface.py b/test_plot_topology_surface.py index bd51edf..46d2142 100644 --- a/test_plot_topology_surface.py +++ b/test_plot_topology_surface.py @@ -24,6 +24,7 @@ def test_surface_title_preserves_adaptive_radius(tmp_path, monkeypatch) -> None: particle_index=np.zeros_like(topology), lambda_values=np.array([0.75]), signs=np.array([1.0, -1.0]), + shifts=np.array([0.0, 0.5]), surface=np.array(0.425), b=np.ones((2, 3, 3)), ) @@ -35,5 +36,6 @@ def record_title(figure, title, *args, **kwargs): return original(figure, title, *args, **kwargs) monkeypatch.setattr(Figure, "suptitle", record_title) - plot_surface(topology_file, tmp_path / "surface.png", "test") + plot_surface(topology_file, tmp_path / "surface.png", "test", shift=1) assert "s=0.425" in titles[0] + assert "lattice shift 0.5" in titles[0] From ec3ee1e1d5f60c3a774574490d656c51bad8b0a3 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 19:45:20 +0200 Subject: [PATCH 069/112] Verify direct-worker code dependencies --- run_direct_reference.sh | 3 ++ test_run_direct_reference.py | 56 ++++++++++++++++++++++++++++++++++++ 2 files changed, 59 insertions(+) create mode 100644 test_run_direct_reference.py diff --git a/run_direct_reference.sh b/run_direct_reference.sh index b1f6568..e320f73 100755 --- a/run_direct_reference.sh +++ b/run_direct_reference.sh @@ -28,6 +28,9 @@ fi test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" test "$(sha256sum "$CODE_ROOT/evaluate_threshold_loss.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" +test "$(sha256sum "$CODE_ROOT/evaluate_barrier_proxy.py" | cut -d' ' -f1)" = "$BARRIER_EVALUATOR_SHA256" +test "$(sha256sum "$CODE_ROOT/loss_threshold_objective.py" | cut -d' ' -f1)" = "$THRESHOLD_OBJECTIVE_SHA256" +test "$(sha256sum "$CODE_ROOT/simple_barrier.py" | cut -d' ' -f1)" = "$SIMPLE_BARRIER_SHA256" export OMP_NUM_THREADS=$ALLOCATED_CPUS python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ --wout "$wout" \ diff --git a/test_run_direct_reference.py b/test_run_direct_reference.py new file mode 100644 index 0000000..8df9790 --- /dev/null +++ b/test_run_direct_reference.py @@ -0,0 +1,56 @@ +import hashlib +import os +from pathlib import Path +import subprocess + + +def _sha256(path: Path) -> str: + return hashlib.sha256(path.read_bytes()).hexdigest() + + +def test_direct_worker_rejects_missing_code_dependency(tmp_path: Path) -> None: + campaign = tmp_path / "campaign" + code = tmp_path / "code" + fake_bin = tmp_path / "bin" + campaign.mkdir() + code.mkdir() + fake_bin.mkdir() + (campaign / "manifest.tsv").write_text("reference\t12345\n") + wout = tmp_path / "wout.nc" + simple = tmp_path / "simple.x" + evaluator = code / "evaluate_threshold_loss.py" + wout.write_text("wout") + simple.write_text("simple") + evaluator.write_text("evaluator") + marker = tmp_path / "python-called" + python = fake_bin / "python3" + python.write_text('#!/bin/sh\ntouch "$PYTHON_CALLED"\n') + python.chmod(0o755) + environment = { + **os.environ, + "ALLOCATED_CPUS": "1", + "BARRIER_EVALUATOR_SHA256": "missing", + "CODE_ROOT": str(code), + "EVALUATOR_SHA256": _sha256(evaluator), + "LOSS_THRESHOLD": "0.38", + "PARTICLES": "1", + "PATH": f"{fake_bin}:{os.environ['PATH']}", + "PYTHON_CALLED": str(marker), + "REFERENCE_ROOT": str(campaign), + "SIMPLE_BARRIER_SHA256": "missing", + "SIMPLE_SHA256": _sha256(simple), + "SIMPLE_X": str(simple), + "THRESHOLD_OBJECTIVE_SHA256": "missing", + "TRACE_TIME": "0.3", + "WOUT": str(wout), + "WOUT_SHA256": _sha256(wout), + } + result = subprocess.run( + ["bash", str(Path(__file__).parent / "run_direct_reference.sh"), "0"], + env=environment, + capture_output=True, + text=True, + check=False, + ) + assert result.returncode != 0 + assert not marker.exists() From 62655b00e6b4a035784348d88aeeb0b0685a1bda Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 19:53:23 +0200 Subject: [PATCH 070/112] Separate adaptive surface tick labels --- plot_spatial_evolution.py | 10 +++++++++- test_plot_spatial_evolution.py | 32 +++++++++++++++++++++++++++++++- 2 files changed, 40 insertions(+), 2 deletions(-) diff --git a/plot_spatial_evolution.py b/plot_spatial_evolution.py index 41ef777..218eb1e 100644 --- a/plot_spatial_evolution.py +++ b/plot_spatial_evolution.py @@ -123,7 +123,15 @@ def plot_evolution( images.append(image) sign = "> 0" if sign_value > 0.0 else "< 0" axis.set_title(rf"$v_\parallel {sign}$") - axis.set_xticks(surfaces) + if len(surfaces) > 4: + axis.set_xticks( + surfaces, + [f"{surface:g}" for surface in surfaces], + rotation=45, + ha="right", + ) + else: + axis.set_xticks(surfaces) axis.set_yticks(lambdas[tick_indices]) if sign_index == 0: axis.set_ylabel(r"$\mu B_0/E$") diff --git a/test_plot_spatial_evolution.py b/test_plot_spatial_evolution.py index ab6b842..2176440 100644 --- a/test_plot_spatial_evolution.py +++ b/test_plot_spatial_evolution.py @@ -1,6 +1,7 @@ import numpy as np +from matplotlib.figure import Figure -from plot_spatial_evolution import evolution_fields +from plot_spatial_evolution import evolution_fields, plot_evolution def test_evolution_fields_track_disconnected_holes() -> None: @@ -19,3 +20,32 @@ def test_evolution_fields_track_disconnected_holes() -> None: assert capacity[0, 0, 1] > 0.0 assert capacity[1, 0, 1] == 0.0 assert capacity[2, 0, 1] == 0.0 + + +def test_evolution_rotates_close_adaptive_surface_ticks(tmp_path, monkeypatch) -> None: + topology_files = [] + for surface in (0.3, 0.425, 0.4875, 0.55, 0.8): + path = tmp_path / f"surface-{surface}.npz" + topology = np.ones((1, 2, 1, 3, 3), dtype=np.int8) + np.savez_compressed( + path, + topology=topology, + particle_index=np.zeros_like(topology), + weights=np.ones((1, 3, 3)) / 9.0, + lambda_values=np.array([0.75]), + shifts=np.array([0.0]), + signs=np.array([1.0, -1.0]), + surface=np.array(surface), + ) + topology_files.append(path) + rotations = [] + original = Figure.savefig + + def record_ticks(figure, *args, **kwargs): + for axis in figure.axes[:6]: + rotations.extend(label.get_rotation() for label in axis.get_xticklabels()) + return original(figure, *args, **kwargs) + + monkeypatch.setattr(Figure, "savefig", record_ticks) + plot_evolution(topology_files, tmp_path / "evolution.png", "test") + assert 45.0 in rotations From 889c7a49761cd51bb461066f9d88467aa5287083 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 20:04:25 +0200 Subject: [PATCH 071/112] Plot spatial score against direct late loss --- plot_spatial_validation.py | 80 +++++++++++++++++++++++++++++++++ test_plot_spatial_validation.py | 27 +++++++++++ 2 files changed, 107 insertions(+) create mode 100644 plot_spatial_validation.py create mode 100644 test_plot_spatial_validation.py diff --git a/plot_spatial_validation.py b/plot_spatial_validation.py new file mode 100644 index 0000000..e5a4d44 --- /dev/null +++ b/plot_spatial_validation.py @@ -0,0 +1,80 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np + + +def validation_points(summary: dict) -> dict[str, np.ndarray]: + configurations = summary["configurations"] + labels = sorted(configurations, key=lambda label: (label.lower() != "alpes", label)) + x = np.array([configurations[label]["spatial_score_change"] for label in labels]) + y = np.array([configurations[label]["direct_late_change"] for label in labels]) + yerr = np.array( + [configurations[label]["direct_late_paired_se"] for label in labels] + ) + if np.any(yerr < 0.0): + raise ValueError("direct paired standard errors must be nonnegative") + lower = np.zeros(len(labels)) + upper = np.zeros(len(labels)) + shift_changes = summary.get("shift_score_changes", {}) + for index, label in enumerate(labels): + shifts = np.asarray(shift_changes.get(label, [x[index]]), dtype=float) + lower[index] = x[index] - np.min(shifts) + upper[index] = np.max(shifts) - x[index] + if np.any(lower < -1.0e-15) or np.any(upper < -1.0e-15): + raise ValueError("mean spatial change lies outside its lattice-shift range") + return { + "labels": np.asarray( + ["ALPES" if label.lower() == "alpes" else label for label in labels] + ), + "x": x, + "xerr": np.stack((np.maximum(lower, 0.0), np.maximum(upper, 0.0))), + "y": y, + "yerr": yerr, + } + + +def plot_validation(summary_path: Path, out: Path, title: str) -> None: + summary = json.loads(summary_path.read_text()) + points = validation_points(summary) + figure, axis = plt.subplots(figsize=(6.4, 5.2), layout="constrained") + axis.errorbar( + points["x"], + points["y"], + xerr=points["xerr"], + yerr=points["yerr"], + fmt="o", + color="#276FBF", + ecolor="#555555", + capsize=4, + markersize=7, + ) + for label, x, y in zip(points["labels"], points["x"], points["y"]): + axis.annotate(label, (x, y), xytext=(6, 6), textcoords="offset points") + axis.axhline(0.0, color="#777777", linewidth=0.8) + axis.axvline(0.0, color="#777777", linewidth=0.8) + axis.set_xlabel("spatial barrier score change from ALPES (lower is better)") + axis.set_ylabel("direct late-loss change from ALPES (lower is better)") + axis.set_title(title) + axis.grid(alpha=0.2) + out.parent.mkdir(parents=True, exist_ok=True) + figure.savefig(out, dpi=200, facecolor="white") + plt.close(figure) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--summary", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--title", default="Spatial barrier proxy validation") + return root + + +if __name__ == "__main__": + args = parser().parse_args() + plot_validation(args.summary, args.out, args.title) diff --git a/test_plot_spatial_validation.py b/test_plot_spatial_validation.py new file mode 100644 index 0000000..ff2facd --- /dev/null +++ b/test_plot_spatial_validation.py @@ -0,0 +1,27 @@ +import numpy as np + +from plot_spatial_validation import validation_points + + +def test_validation_points_preserve_shift_and_direct_uncertainty() -> None: + summary = { + "configurations": { + "alpes": { + "direct_late_change": 0.0, + "direct_late_paired_se": 0.0, + "spatial_score_change": 0.0, + }, + "candidate34": { + "direct_late_change": -0.05, + "direct_late_paired_se": 0.01, + "spatial_score_change": -0.002, + }, + }, + "shift_score_changes": {"candidate34": [-0.006, 0.002]}, + } + points = validation_points(summary) + np.testing.assert_array_equal(points["labels"], ["ALPES", "candidate34"]) + np.testing.assert_allclose(points["x"], [0.0, -0.002]) + np.testing.assert_allclose(points["xerr"], [[0.0, 0.004], [0.0, 0.004]]) + np.testing.assert_allclose(points["y"], [0.0, -0.05]) + np.testing.assert_allclose(points["yerr"], [0.0, 0.01]) From 512f39637d15d752ec067294eb3309a094e8471e Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 22:08:46 +0200 Subject: [PATCH 072/112] Plot s=0.25 promotion transfer --- plot_s025_promotion.py | 68 +++++++++++++++++++++++++++++++++++++ test_plot_s025_promotion.py | 35 +++++++++++++++++++ 2 files changed, 103 insertions(+) create mode 100644 plot_s025_promotion.py create mode 100644 test_plot_s025_promotion.py diff --git a/plot_s025_promotion.py b/plot_s025_promotion.py new file mode 100644 index 0000000..0235ded --- /dev/null +++ b/plot_s025_promotion.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np + + +def promotion_points(summary: dict) -> dict[str, np.ndarray]: + labels = summary["ranked_candidates"] + candidates = summary["candidates"] + points: dict[str, np.ndarray] = {"labels": np.asarray(labels)} + for metric in ("total", "prompt", "late"): + rows = [candidates[label]["aggregate"][metric] for label in labels] + points[metric] = np.asarray([row["change"] for row in rows], dtype=float) + points[f"{metric}_error"] = 2.0 * np.asarray( + [row["paired_se"] for row in rows], dtype=float + ) + return points + + +def plot_promotion(summary_path: Path, out: Path) -> None: + summary = json.loads(summary_path.read_text()) + points = promotion_points(summary) + x = np.arange(len(points["labels"])) + figure, axis = plt.subplots(figsize=(7.2, 4.8), layout="constrained") + styles = ( + ("total", "#276FBF", "total"), + ("prompt", "#F28E2B", "prompt, $t \\leq 1$ ms"), + ("late", "#D1495B", "late, $1$ ms $< t < 0.3$ s"), + ) + for offset, (metric, color, label) in zip((-0.16, 0.0, 0.16), styles): + axis.errorbar( + x + offset, + points[metric], + yerr=points[f"{metric}_error"], + fmt="o", + color=color, + capsize=3, + label=label, + ) + axis.axhline(0.0, color="#555555", linewidth=0.9) + axis.axhline(-0.02, color="#276FBF", linestyle=":", linewidth=0.9) + axis.axhline(-0.01, color="#D1495B", linestyle=":", linewidth=0.9) + axis.set_xticks(x, points["labels"]) + axis.set_xlabel("candidate ID, ranked by total loss") + axis.set_ylabel("paired loss-fraction change from ALPES") + axis.set_title(r"$s=0.25$: late-loss reductions transfer into prompt loss") + axis.grid(axis="y", alpha=0.2) + axis.legend(ncols=3, loc="upper center") + out.parent.mkdir(parents=True, exist_ok=True) + figure.savefig(out, dpi=200, facecolor="white") + plt.close(figure) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--summary", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + plot_promotion(args.summary, args.out) diff --git a/test_plot_s025_promotion.py b/test_plot_s025_promotion.py new file mode 100644 index 0000000..3c5ae92 --- /dev/null +++ b/test_plot_s025_promotion.py @@ -0,0 +1,35 @@ +from __future__ import annotations + +import numpy as np + +from plot_s025_promotion import promotion_points + + +def test_promotion_points_follow_ranked_candidates_and_double_standard_errors() -> None: + summary = { + "ranked_candidates": ["11", "7"], + "candidates": { + "7": { + "aggregate": { + "total": {"change": 0.02, "paired_se": 0.003}, + "prompt": {"change": 0.05, "paired_se": 0.004}, + "late": {"change": -0.03, "paired_se": 0.005}, + } + }, + "11": { + "aggregate": { + "total": {"change": 0.01, "paired_se": 0.006}, + "prompt": {"change": 0.04, "paired_se": 0.007}, + "late": {"change": -0.03, "paired_se": 0.008}, + } + }, + }, + } + + points = promotion_points(summary) + + assert points["labels"].tolist() == ["11", "7"] + np.testing.assert_allclose(points["total"], [0.01, 0.02]) + np.testing.assert_allclose(points["total_error"], [0.012, 0.006]) + np.testing.assert_allclose(points["prompt"], [0.04, 0.05]) + np.testing.assert_allclose(points["late"], [-0.03, -0.03]) From cf47fcaf4cfba46fbd39ed8c89106977536faa4f Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 23:19:21 +0200 Subject: [PATCH 073/112] Add classifier radial proxy --- build_classifier_scbo_response.py | 192 +++++++++++++++++++++++++ classifier_proxy.py | 132 +++++++++++++++++ evaluate_classifier_proxy.py | 74 ++++++++++ evaluate_spatial_atlas.py | 20 ++- prime_classifier_scbo.py | 69 +++++++++ run_classifier_candidate.sh | 103 +++++++++++++ spatial_atlas.py | 94 +++++++++++- spatial_barrier.py | 108 ++++++++++++++ spatial_grid.py | 3 + test_build_classifier_scbo_response.py | 76 ++++++++++ test_classifier_proxy.py | 57 ++++++++ test_evaluate_classifier_proxy.py | 34 +++++ test_prime_classifier_scbo.py | 51 +++++++ test_run_classifier_candidate.py | 13 ++ test_spatial_atlas.py | 11 ++ test_spatial_barrier.py | 46 ++++++ 16 files changed, 1075 insertions(+), 8 deletions(-) create mode 100644 build_classifier_scbo_response.py create mode 100644 classifier_proxy.py create mode 100644 evaluate_classifier_proxy.py create mode 100644 prime_classifier_scbo.py create mode 100755 run_classifier_candidate.sh create mode 100644 test_build_classifier_scbo_response.py create mode 100644 test_classifier_proxy.py create mode 100644 test_evaluate_classifier_proxy.py create mode 100644 test_prime_classifier_scbo.py create mode 100644 test_run_classifier_candidate.py diff --git a/build_classifier_scbo_response.py b/build_classifier_scbo_response.py new file mode 100644 index 0000000..1c47bba --- /dev/null +++ b/build_classifier_scbo_response.py @@ -0,0 +1,192 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + + +PROMPT_KEYS = ( + "shift_unclassified_fractions", + "shift_nonideal_fractions", + "shift_jpar_nonideal_fractions", +) + + +def _paired_change(candidate: dict, reference: dict, key: str) -> np.ndarray: + left = np.asarray(candidate[key], dtype=float) + right = np.asarray(reference[key], dtype=float) + if left.shape != right.shape or left.ndim != 1 or left.size < 2: + raise ValueError(f"paired proxy field {key} differs or has fewer than two shifts") + if not np.all(np.isfinite(left)) or not np.all(np.isfinite(right)): + raise ValueError(f"paired proxy field {key} must be finite") + return left - right + + +def _mean_variance(values: np.ndarray) -> float: + return float(np.var(values, ddof=1) / len(values)) + + +def _validate_inputs( + topology: dict, + reference_topology: dict, + jpar: dict, + reference_jpar: dict, + prompt: dict, + reference_prompt: dict, +) -> None: + if topology["classifier"] != "topology" or jpar["classifier"] != "jpar": + raise ValueError("candidate late-proxy classifiers differ") + if ( + reference_topology["classifier"] != "topology" + or reference_jpar["classifier"] != "jpar" + ): + raise ValueError("reference late-proxy classifiers differ") + for candidate, reference in ( + (topology, reference_topology), + (jpar, reference_jpar), + ): + if candidate["surfaces"] != reference["surfaces"]: + raise ValueError("candidate and reference radial grids differ") + if candidate["simple_sha256"] != reference["simple_sha256"]: + raise ValueError("candidate and reference SIMPLE executables differ") + if prompt["surface"] != 0.25 or reference_prompt["surface"] != 0.25: + raise ValueError("prompt proxy must use birth surface s = 0.25") + hashes = {topology["wout_sha256"], jpar["wout_sha256"], prompt["wout_sha256"]} + reference_hashes = { + reference_topology["wout_sha256"], + reference_jpar["wout_sha256"], + reference_prompt["wout_sha256"], + } + if len(hashes) != 1 or len(reference_hashes) != 1: + raise ValueError("proxy heads do not use one equilibrium") + documents = ( + topology, + reference_topology, + jpar, + reference_jpar, + prompt, + reference_prompt, + ) + if len({item["simple_sha256"] for item in documents}) != 1: + raise ValueError("proxy heads do not use one SIMPLE executable") + if len({float(item["trace_time"]) for item in documents}) != 1: + raise ValueError("proxy heads do not use one trace time") + + +def successful_response( + request: dict, + topology: dict, + reference_topology: dict, + jpar: dict, + reference_jpar: dict, + prompt: dict, + reference_prompt: dict, + gamma_c: float, + reference_gamma_c: float, + prompt_tolerance: float, +) -> dict: + if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): + raise ValueError("Gamma-c values must be finite") + if reference_gamma_c < 0.0 or prompt_tolerance < 0.0: + raise ValueError("reference Gamma-c and prompt tolerance must be nonnegative") + _validate_inputs( + topology, + reference_topology, + jpar, + reference_jpar, + prompt, + reference_prompt, + ) + topology_change = _paired_change( + topology, reference_topology, "shift_escape_volumes" + ) + jpar_change = _paired_change(jpar, reference_jpar, "shift_escape_volumes") + constraints = jpar_change.tolist() + names = [f"late_jpar_shift_{index}" for index in range(len(jpar_change))] + for key in PROMPT_KEYS: + change = _paired_change(prompt, reference_prompt, key) - prompt_tolerance + constraints.extend(change.tolist()) + names.extend(f"{key}_shift_{index}" for index in range(len(change))) + gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) + constraints.append(float(gamma_c - gamma_limit)) + names.append("gamma_c_s03") + response = base_response(request, "ok", None) + response["observation"] = { + "value": float(np.mean(topology_change)), + "variance": _mean_variance(topology_change), + "constraints": constraints, + "constraint_variances": [0.0] * len(constraints), + } + response["metrics"] = { + "constraint_names": names, + "late_topology_shift_changes": topology_change.tolist(), + "late_jpar_shift_changes": jpar_change.tolist(), + "prompt_tolerance": prompt_tolerance, + "gamma_c_s03": gamma_c, + "gamma_c_limit_s03": gamma_limit, + "wout_sha256": prompt["wout_sha256"], + } + return response + + +def base_response(request: dict, status: str, failure_kind: str | None) -> dict: + return { + "candidate_id": int(request["candidate_id"]), + "unit_x": [float(value) for value in request["unit_x"]], + "observation": None, + "status": status, + "failure_kind": failure_kind, + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--request", type=Path, required=True) + root.add_argument("--topology", type=Path) + root.add_argument("--reference-topology", type=Path) + root.add_argument("--jpar", type=Path) + root.add_argument("--reference-jpar", type=Path) + root.add_argument("--prompt", type=Path) + root.add_argument("--reference-prompt", type=Path) + root.add_argument("--gamma-c", type=float) + root.add_argument("--reference-gamma-c", type=float) + root.add_argument("--prompt-tolerance", type=float, default=0.005) + root.add_argument("--failure-kind") + root.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + request = json.loads(args.request.read_text()) + if args.failure_kind: + response = base_response(request, "failed", args.failure_kind) + else: + paths = ( + args.topology, + args.reference_topology, + args.jpar, + args.reference_jpar, + args.prompt, + args.reference_prompt, + ) + if any(path is None for path in paths): + raise ValueError("successful response requires every proxy input") + if args.gamma_c is None or args.reference_gamma_c is None: + raise ValueError("successful response requires both Gamma-c values") + documents = [json.loads(path.read_text()) for path in paths] + response = successful_response( + request, + *documents, + args.gamma_c, + args.reference_gamma_c, + args.prompt_tolerance, + ) + args.out.write_text(json.dumps(response, indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() diff --git a/classifier_proxy.py b/classifier_proxy.py new file mode 100644 index 0000000..1a76e6f --- /dev/null +++ b/classifier_proxy.py @@ -0,0 +1,132 @@ +from __future__ import annotations + +from dataclasses import dataclass + +import numpy as np + +from spatial_barrier import periodic_components + + +@dataclass(frozen=True) +class ClassifierSurfaceFeatures: + unclassified_fraction: float + nonideal_fraction: float + jpar_nonideal_fraction: float + passing_fraction: float + unclassified_component_fraction: float + unclassified_component_count: float + aliasing_half_range: float + shift_unclassified_fractions: np.ndarray + shift_nonideal_fractions: np.ndarray + shift_jpar_nonideal_fractions: np.ndarray + + +def _weighted_fraction(mask: np.ndarray, valid: np.ndarray, weight: np.ndarray) -> float: + denominator = float(np.sum(weight[valid])) + if denominator <= 0.0: + raise ValueError("classifier grid has no valid weighted cells") + return float(np.sum(weight[mask & valid]) / denominator) + + +def _prompt_components( + prompt: np.ndarray, + valid: np.ndarray, + angular_weights: np.ndarray, + population_weights: np.ndarray, +) -> tuple[float, float]: + largest = 0.0 + denominator = 0.0 + count_total = 0.0 + count_weight = 0.0 + for mu_index in range(prompt.shape[0]): + for sign_index in range(prompt.shape[1]): + population = float(population_weights[mu_index, sign_index]) + channel_valid = valid[mu_index, sign_index] + channel_weight = angular_weights * population + denominator += float(np.sum(channel_weight[channel_valid])) + components, count = periodic_components( + prompt[mu_index, sign_index] & channel_valid + ) + areas = [ + float(np.sum(channel_weight[components == item])) + for item in range(1, count + 1) + ] + largest += max(areas, default=0.0) + count_total += population * count + count_weight += population + if denominator <= 0.0 or count_weight <= 0.0: + raise ValueError("classifier component weights must be positive") + return largest / denominator, count_total / count_weight + + +def classifier_surface_features( + topology: np.ndarray, + jpar: np.ndarray, + particle_index: np.ndarray, + passing: np.ndarray, + angular_weights: np.ndarray, + population_weights: np.ndarray | None = None, +) -> ClassifierSurfaceFeatures: + topology = np.asarray(topology) + jpar = np.asarray(jpar) + particle_index = np.asarray(particle_index) + passing = np.asarray(passing, dtype=bool) + if topology.ndim != 5 or particle_index.shape != topology.shape: + raise ValueError("classifier arrays must have shape (mu, sign, shift, theta, zeta)") + if passing.shape != topology.shape or jpar.shape != topology.shape: + raise ValueError("passing, J-parallel, and topology arrays differ") + weights = np.asarray(angular_weights, dtype=float) + expected = (topology.shape[2], *topology.shape[-2:]) + if weights.shape != expected or np.any(weights < 0.0): + raise ValueError("angular weights must have shape (shift, theta, zeta)") + population = ( + np.ones(topology.shape[:2], dtype=float) + if population_weights is None + else np.asarray(population_weights, dtype=float) + ) + if population.shape != topology.shape[:2] or np.any(population < 0.0): + raise ValueError("population weights must have shape (mu, sign)") + valid = particle_index >= 0 + shift_prompt = [] + shift_nonideal = [] + shift_jpar_nonideal = [] + shift_passing = [] + component_fraction = [] + component_count = [] + for shift in range(topology.shape[2]): + shift_valid = valid[:, :, shift] + shift_prompt_mask = (topology[:, :, shift] == 0) & ~passing[:, :, shift] + weight = population[:, :, None, None] * weights[shift] + shift_prompt.append( + _weighted_fraction(shift_prompt_mask, shift_valid, weight) + ) + shift_nonideal.append( + _weighted_fraction(topology[:, :, shift] == 2, shift_valid, weight) + ) + shift_jpar_nonideal.append( + _weighted_fraction(jpar[:, :, shift] == 2, shift_valid, weight) + ) + shift_passing.append( + _weighted_fraction(passing[:, :, shift], shift_valid, weight) + ) + largest, count = _prompt_components( + shift_prompt_mask, + shift_valid, + weights[shift], + population, + ) + component_fraction.append(largest) + component_count.append(count) + prompt = np.asarray(shift_prompt) + return ClassifierSurfaceFeatures( + unclassified_fraction=float(np.mean(prompt)), + nonideal_fraction=float(np.mean(shift_nonideal)), + jpar_nonideal_fraction=float(np.mean(shift_jpar_nonideal)), + passing_fraction=float(np.mean(shift_passing)), + unclassified_component_fraction=float(np.mean(component_fraction)), + unclassified_component_count=float(np.mean(component_count)), + aliasing_half_range=float(0.5 * np.ptp(prompt)), + shift_unclassified_fractions=prompt, + shift_nonideal_fractions=np.asarray(shift_nonideal), + shift_jpar_nonideal_fractions=np.asarray(shift_jpar_nonideal), + ) diff --git a/evaluate_classifier_proxy.py b/evaluate_classifier_proxy.py new file mode 100644 index 0000000..98abc8c --- /dev/null +++ b/evaluate_classifier_proxy.py @@ -0,0 +1,74 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from classifier_proxy import classifier_surface_features + + +def _jpar(data, path: Path) -> np.ndarray: + if "jpar" in data.files: + return data["jpar"] + classes = np.loadtxt(path.parent / "class_parts.dat", ndmin=2) + particle_index = data["particle_index"] + selected = particle_index >= 0 + indices = particle_index[selected] + if classes.shape[1] < 4 or np.max(indices, initial=-1) >= len(classes): + raise ValueError("class_parts.dat cannot supply the J-parallel classifier") + jpar = np.zeros(particle_index.shape, dtype=np.int8) + jpar[selected] = classes[indices, 3].astype(np.int8) + return jpar + + +def evaluate(path: Path) -> dict: + data = np.load(path) + result = classifier_surface_features( + data["topology"], + _jpar(data, path), + data["particle_index"], + data["passing"], + data["weights"], + ) + return { + "schema_name": "alpha-loss.classifier-prompt-features", + "schema_version": 1, + "surface": float(data["surface"]), + "unclassified_fraction": result.unclassified_fraction, + "nonideal_fraction": result.nonideal_fraction, + "jpar_nonideal_fraction": result.jpar_nonideal_fraction, + "passing_fraction": result.passing_fraction, + "unclassified_component_fraction": result.unclassified_component_fraction, + "unclassified_component_count": result.unclassified_component_count, + "aliasing_half_range": result.aliasing_half_range, + "shift_unclassified_fractions": ( + result.shift_unclassified_fractions.tolist() + ), + "shift_nonideal_fractions": result.shift_nonideal_fractions.tolist(), + "shift_jpar_nonideal_fractions": ( + result.shift_jpar_nonideal_fractions.tolist() + ), + "simple_sha256": str(data["simple_sha256"]), + "trace_time": float(data["trace_time"]), + "wout_sha256": str(data["wout_sha256"]), + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--topology", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + payload = evaluate(args.topology.resolve()) + args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() diff --git a/evaluate_spatial_atlas.py b/evaluate_spatial_atlas.py index 160572b..455c8a4 100644 --- a/evaluate_spatial_atlas.py +++ b/evaluate_spatial_atlas.py @@ -14,24 +14,40 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--out", type=Path, required=True) root.add_argument("--risk-out", type=Path, required=True) root.add_argument("--sigma-cells", type=float, default=1.0) + root.add_argument("--classifier", choices=("topology", "jpar"), default="topology") return root if __name__ == "__main__": args = parser().parse_args() atlas = load_spatial_atlas([path.resolve() for path in args.topology]) - result = score_spatial_atlas(atlas, sigma_cells=args.sigma_cells) + result = score_spatial_atlas( + atlas, sigma_cells=args.sigma_cells, classifier=args.classifier + ) payload = { "aliasing_half_range": result.aliasing_half_range, "refinement_changes": result.refinement_changes.tolist(), "refinement_interval": result.refinement_interval, "schema_name": "alpha-loss.spatial-barrier-score", - "schema_version": 1, + "schema_version": 2, + "classifier": args.classifier, "score": result.score, + "shift_escape_volumes": result.shift_escape_volumes.tolist(), + "shift_minimum_separator_widths": ( + result.shift_minimum_separator_widths.tolist() + ), + "shift_mean_separator_widths": result.shift_mean_separator_widths.tolist(), + "shift_nonideal_volumes": result.shift_nonideal_volumes.tolist(), + "shift_open_channel_fractions": ( + result.shift_open_channel_fractions.tolist() + ), "shift_scores": result.shift_scores.tolist(), "shift_worst_channels": result.shift_worst_channels.tolist(), "sigma_cells": args.sigma_cells, "surfaces": result.surfaces.tolist(), + "simple_sha256": str(atlas["simple_sha256"]), + "trace_time": float(atlas["trace_time"]), + "wout_sha256": str(atlas["wout_sha256"]), } args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") np.savez_compressed( diff --git a/prime_classifier_scbo.py b/prime_classifier_scbo.py new file mode 100644 index 0000000..e097e60 --- /dev/null +++ b/prime_classifier_scbo.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def load_responses(root: Path) -> list[dict]: + rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] + rows.sort(key=lambda row: int(row["candidate_id"])) + if [int(row["candidate_id"]) for row in rows] != list(range(len(rows))): + raise ValueError("classifier priming responses must have contiguous IDs from zero") + successful = [row for row in rows if row["observation"] is not None] + if not successful: + raise ValueError("classifier priming requires a successful response") + constraint_counts = { + len(row["observation"]["constraints"]) for row in successful + } + if len(constraint_counts) != 1: + raise ValueError("classifier priming responses have different constraint counts") + return rows + + +def configuration(args: argparse.Namespace, rows: list[dict]) -> dict: + successful = next(row for row in rows if row["observation"] is not None) + dimension = len(successful["unit_x"]) + initial_points = max(len(rows), args.workers, 2 * dimension) + return { + "dimension": dimension, + "constraint_count": len(successful["observation"]["constraints"]), + "budget": len(rows) + args.new_calls, + "seed": args.seed, + "workers": args.workers, + "initial_points": initial_points, + "initial_length": args.initial_length, + } + + +def prime(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint + + rows = load_responses(args.responses) + state = prime_state(configuration(args, rows), rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--responses", type=Path, required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--new-calls", type=int, default=128) + root.add_argument("--workers", type=int, default=8) + root.add_argument("--initial-length", type=float, default=0.2) + return root + + +def main() -> None: + prime(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/run_classifier_candidate.sh b/run_classifier_candidate.sh new file mode 100755 index 0000000..301b0b9 --- /dev/null +++ b/run_classifier_candidate.sh @@ -0,0 +1,103 @@ +#!/bin/bash +set -Eeuo pipefail + +index=${1:?candidate manifest index required} +wave_root=$CAMPAIGN_ROOT/$WAVE +line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") +IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" +test -n "$case_name" +case_root=$wave_root/candidates/$case_name +input_name=$(basename "$relative_input") + +failure_response() { + if ! test -f "$case_root/response.json"; then + python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind classifier_proxy_failure + fi +} +trap failure_response ERR + +test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" +test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" +test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" +(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") + +set +e +(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) +vmec_exit=$? +set -e +if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then + trap - ERR + python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind equilibrium_failure + exit 0 +fi + +wout=$case_root/wout_${case_name}.nc +proxy=$case_root/classifier_proxy +if ! test -d "$proxy/design"; then + python3 "$CODE_ROOT/generate_spatial_grid.py" \ + --wout "$wout" \ + --out "$proxy/design" \ + --surfaces 0.25 0.30 0.425 0.4875 0.55 0.80 \ + --ntheta 16 \ + --nzeta 16 \ + --nmu 9 +fi + +export OMP_NUM_THREADS=$ALLOCATED_CPUS +for surface in s0p25000 s0p30000 s0p42500 s0p48750 s0p55000 s0p80000; do + if ! test -f "$proxy/surfaces/$surface/topology.npz"; then + python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ + --wout "$wout" \ + --design "$proxy/design/$surface" \ + --out "$proxy/surfaces/$surface" \ + --simple-executable "$SIMPLE_X" \ + --trace-time 0.02 \ + --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" + fi +done + +python3 "$CODE_ROOT/evaluate_classifier_proxy.py" \ + --topology "$proxy/surfaces/s0p25000/topology.npz" \ + --out "$proxy/prompt.json" +topology_files=( + "$proxy/surfaces/s0p30000/topology.npz" + "$proxy/surfaces/s0p42500/topology.npz" + "$proxy/surfaces/s0p48750/topology.npz" + "$proxy/surfaces/s0p55000/topology.npz" + "$proxy/surfaces/s0p80000/topology.npz" +) +python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ + --topology "${topology_files[@]}" \ + --classifier topology \ + --out "$proxy/late-topology.json" \ + --risk-out "$proxy/late-topology-risk.npz" +python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ + --topology "${topology_files[@]}" \ + --classifier jpar \ + --out "$proxy/late-jpar.json" \ + --risk-out "$proxy/late-jpar-risk.npz" +"$DESC_PYTHON" "$CODE_ROOT/reactor_proxy_calibration.py" desc-worker \ + --metric gamma_c \ + --wout "$wout" > "$proxy/gamma-c.json" +gamma_c=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["values"][0])' "$proxy/gamma-c.json") + +trap - ERR +python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ + --request "$case_root/request.json" \ + --topology "$proxy/late-topology.json" \ + --reference-topology "$REFERENCE_TOPOLOGY" \ + --jpar "$proxy/late-jpar.json" \ + --reference-jpar "$REFERENCE_JPAR" \ + --prompt "$proxy/prompt.json" \ + --reference-prompt "$REFERENCE_PROMPT" \ + --gamma-c "$gamma_c" \ + --reference-gamma-c "$REFERENCE_GAMMA_C" \ + --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ + --out "$case_root/response.json" diff --git a/spatial_atlas.py b/spatial_atlas.py index 09e6d02..4dc3b92 100644 --- a/spatial_atlas.py +++ b/spatial_atlas.py @@ -5,7 +5,11 @@ import numpy as np -from spatial_barrier import SpatialBarrierResult, spatial_barrier_score +from spatial_barrier import ( + SpatialBarrierResult, + radial_band_features, + spatial_barrier_score, +) @dataclass(frozen=True) @@ -18,6 +22,11 @@ class SpatialAtlasResult: refinement_interval: tuple[float, float] | None refinement_changes: np.ndarray risk: np.ndarray + shift_nonideal_volumes: np.ndarray + shift_escape_volumes: np.ndarray + shift_minimum_separator_widths: np.ndarray + shift_mean_separator_widths: np.ndarray + shift_open_channel_fractions: np.ndarray def _matching(reference: np.ndarray, candidate: np.ndarray, name: str) -> None: @@ -27,20 +36,44 @@ def _matching(reference: np.ndarray, candidate: np.ndarray, name: str) -> None: raise ValueError(f"atlas files have inconsistent {name}") +def _load_record(path: Path) -> dict[str, np.ndarray]: + record = dict(np.load(path)) + if "jpar" in record: + return record + classes = np.loadtxt(path.parent / "class_parts.dat", ndmin=2) + particle_index = record["particle_index"] + selected = particle_index >= 0 + indices = particle_index[selected] + if classes.shape[1] < 4 or np.max(indices, initial=-1) >= len(classes): + raise ValueError("class_parts.dat cannot supply the J-parallel classifier") + jpar = np.zeros(particle_index.shape, dtype=np.int8) + jpar[selected] = classes[indices, 3].astype(np.int8) + record["jpar"] = jpar + return record + + def load_spatial_atlas(paths: list[Path]) -> dict[str, np.ndarray]: if not paths: raise ValueError("at least one topology file is required") - records = [dict(np.load(path)) for path in paths] + records = [_load_record(path) for path in paths] records.sort(key=lambda item: float(item["surface"])) for name in ("lambda_values", "shifts", "signs"): reference = records[0][name] for record in records[1:]: _matching(reference, record[name], name) + for name in ("simple_sha256", "wout_sha256", "trace_time"): + reference = str(records[0][name]) + if any(str(record[name]) != reference for record in records[1:]): + raise ValueError(f"atlas files have inconsistent {name}") topology = np.stack([item["topology"] for item in records]) + jpar = np.stack([item["jpar"] for item in records]) particle_index = np.stack([item["particle_index"] for item in records]) weights = np.stack([item["weights"] for item in records]) - if topology.shape != particle_index.shape: - raise ValueError("topology and particle-index shapes differ") + if topology.shape != particle_index.shape or jpar.shape != topology.shape: + raise ValueError("classifier and particle-index shapes differ") + expected_weights = (topology.shape[0], topology.shape[3], *topology.shape[-2:]) + if weights.shape != expected_weights: + raise ValueError("atlas angular weights differ from classifier grids") return { "lambda_values": records[0]["lambda_values"], "particle_index": particle_index, @@ -48,7 +81,11 @@ def load_spatial_atlas(paths: list[Path]) -> dict[str, np.ndarray]: "signs": records[0]["signs"], "surfaces": np.array([float(item["surface"]) for item in records]), "topology": topology, + "jpar": jpar, "weights": weights, + "simple_sha256": records[0]["simple_sha256"], + "wout_sha256": records[0]["wout_sha256"], + "trace_time": records[0]["trace_time"], } @@ -62,10 +99,43 @@ def _refinement_changes(risk: np.ndarray, weights: np.ndarray) -> np.ndarray: return changes +def _radial_band_summary( + topology: np.ndarray, weights: np.ndarray, surfaces: np.ndarray +) -> tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray]: + shape = topology.shape[1:4] + nonideal_volume = np.zeros(shape) + escape_volume = np.zeros(shape) + separator_width = np.zeros(shape) + for mu_index in range(shape[0]): + for sign_index in range(shape[1]): + for shift_index in range(shape[2]): + result = radial_band_features( + topology[:, mu_index, sign_index, shift_index] == 2, + weights[:, shift_index], + surfaces, + ) + nonideal_volume[mu_index, sign_index, shift_index] = ( + result.nonideal_volume + ) + escape_volume[mu_index, sign_index, shift_index] = result.escape_volume + separator_width[mu_index, sign_index, shift_index] = ( + result.minimum_separator_width + ) + return ( + np.mean(nonideal_volume, axis=(0, 1)), + np.mean(escape_volume, axis=(0, 1)), + np.min(separator_width, axis=(0, 1)), + np.mean(separator_width, axis=(0, 1)), + np.mean(separator_width <= 1.0e-14, axis=(0, 1)), + ) + + def score_spatial_atlas( - atlas: dict[str, np.ndarray], sigma_cells: float = 1.0 + atlas: dict[str, np.ndarray], sigma_cells: float = 1.0, classifier: str = "topology" ) -> SpatialAtlasResult: - topology = atlas["topology"] + if classifier not in ("topology", "jpar"): + raise ValueError("classifier must be topology or jpar") + topology = atlas[classifier] weights = atlas["weights"] surfaces = atlas["surfaces"] if topology.ndim != 6: @@ -90,6 +160,13 @@ def score_spatial_atlas( mean_risk = np.mean(risk, axis=3) mean_weights = np.mean(weights, axis=1) changes = _refinement_changes(mean_risk, mean_weights) + ( + nonideal_volume, + escape_volume, + minimum_separator_width, + mean_separator_width, + open_channel_fraction, + ) = _radial_band_summary(topology, weights, surfaces) interval = None if len(changes): index = int(np.argmax(changes)) @@ -103,4 +180,9 @@ def score_spatial_atlas( refinement_interval=interval, refinement_changes=changes, risk=risk, + shift_nonideal_volumes=nonideal_volume, + shift_escape_volumes=escape_volume, + shift_minimum_separator_widths=minimum_separator_width, + shift_mean_separator_widths=mean_separator_width, + shift_open_channel_fractions=open_channel_fraction, ) diff --git a/spatial_barrier.py b/spatial_barrier.py index fecc76b..9c49c7e 100644 --- a/spatial_barrier.py +++ b/spatial_barrier.py @@ -14,6 +14,14 @@ class SpatialBarrierResult: risk: np.ndarray +@dataclass(frozen=True) +class RadialBandResult: + nonideal_volume: float + escape_volume: float + minimum_separator_width: float + normalized_separator_width: float + + def periodic_kernel_risk( nonideal: np.ndarray, valid: np.ndarray, @@ -71,6 +79,106 @@ def join(left: int, right: int) -> None: return output, len(roots) +def periodic_volume_components(mask: np.ndarray) -> tuple[np.ndarray, int]: + mask = np.asarray(mask, dtype=bool) + if mask.ndim != 3: + raise ValueError("volume component mask must be three-dimensional") + labels, count = label(mask) + parent = np.arange(count + 1) + + def root(item: int) -> int: + while parent[item] != item: + parent[item] = parent[parent[item]] + item = parent[item] + return item + + def join(left: int, right: int) -> None: + if left and right: + parent[root(right)] = root(left) + + for surface in range(mask.shape[0]): + for column in range(mask.shape[2]): + join(int(labels[surface, 0, column]), int(labels[surface, -1, column])) + for row in range(mask.shape[1]): + join(int(labels[surface, row, 0]), int(labels[surface, row, -1])) + roots = sorted({root(item) for item in range(1, count + 1)}) + remap = {item: index + 1 for index, item in enumerate(roots)} + output = np.zeros_like(labels) + for item in range(1, count + 1): + output[labels == item] = remap[root(item)] + return output, len(roots) + + +def radial_cell_widths(surfaces: np.ndarray) -> np.ndarray: + surfaces = np.asarray(surfaces, dtype=float) + if surfaces.ndim != 1 or len(surfaces) < 2: + raise ValueError("radial bands require at least two surfaces") + intervals = np.diff(surfaces) + if not np.all(np.isfinite(surfaces)) or np.any(intervals <= 0.0): + raise ValueError("radial surfaces must be finite and strictly increasing") + widths = np.empty_like(surfaces) + widths[0] = 0.5 * intervals[0] + widths[-1] = 0.5 * intervals[-1] + widths[1:-1] = 0.5 * (intervals[:-1] + intervals[1:]) + return widths + + +def _spread_nonideal_cost(cost: np.ndarray, nonideal: np.ndarray) -> np.ndarray: + components, count = periodic_components(nonideal) + output = cost.copy() + for item in range(1, count + 1): + selected = components == item + output[selected] = np.min(cost[selected]) + return output + + +def minimum_radial_separator_width( + nonideal: np.ndarray, surfaces: np.ndarray +) -> float: + nonideal = np.asarray(nonideal, dtype=bool) + widths = radial_cell_widths(surfaces) + if nonideal.ndim != 3 or nonideal.shape[0] != len(widths): + raise ValueError("radial mask must have shape (surface, theta, zeta)") + cost = np.where(nonideal[0], 0.0, widths[0]) + cost = _spread_nonideal_cost(cost, nonideal[0]) + for index in range(1, len(widths)): + cost = cost + np.where(nonideal[index], 0.0, widths[index]) + cost = _spread_nonideal_cost(cost, nonideal[index]) + return float(np.min(cost)) + + +def radial_band_features( + nonideal: np.ndarray, angular_weights: np.ndarray, surfaces: np.ndarray +) -> RadialBandResult: + nonideal = np.asarray(nonideal, dtype=bool) + weights = np.asarray(angular_weights, dtype=float) + widths = radial_cell_widths(surfaces) + if nonideal.ndim != 3 or weights.shape != nonideal.shape: + raise ValueError("band arrays must have shape (surface, theta, zeta)") + if nonideal.shape[0] != len(widths) or np.any(weights < 0.0): + raise ValueError("band arrays and radial surfaces differ") + totals = np.sum(weights, axis=(1, 2)) + if np.any(totals <= 0.0): + raise ValueError("every radial surface needs positive angular weight") + normalized = weights / totals[:, None, None] + radial_range = float(np.sum(widths)) + volume = float(np.sum(widths[:, None, None] * normalized * nonideal)) + components, count = periodic_volume_components(nonideal) + escape = np.zeros_like(nonideal) + for item in range(1, count + 1): + selected = components == item + if np.any(selected[0]) and np.any(selected[-1]): + escape |= selected + escape_volume = float(np.sum(widths[:, None, None] * normalized * escape)) + separator = minimum_radial_separator_width(nonideal, surfaces) + return RadialBandResult( + nonideal_volume=volume / radial_range, + escape_volume=escape_volume / radial_range, + minimum_separator_width=separator, + normalized_separator_width=separator / radial_range, + ) + + def _component_capacities( components: np.ndarray, count: int, risk: np.ndarray, weights: np.ndarray ) -> np.ndarray: diff --git a/spatial_grid.py b/spatial_grid.py index b7fbf9b..93c7b90 100644 --- a/spatial_grid.py +++ b/spatial_grid.py @@ -366,18 +366,21 @@ def run_surface_classification( f"tolerance is {LAMBDA_TOLERANCE:.6g}" ) topology = np.zeros(calibrated["particle_index"].shape, dtype=np.int8) + jpar = np.zeros_like(topology) passing = np.zeros_like(topology, dtype=bool) lost = np.zeros_like(topology, dtype=bool) trap_parameter = np.full_like(topology, np.nan, dtype=float) selected = calibrated["particle_index"] >= 0 indices = calibrated["particle_index"][selected] topology[selected] = classes[indices, 4].astype(np.int8) + jpar[selected] = classes[indices, 3].astype(np.int8) passing[selected] = times[indices, 2] < 0.0 lost[selected] = times[indices, 1] < trace_time * (1.0 - 1.0e-12) trap_parameter[selected] = times[indices, 2] np.savez_compressed( out / "topology.npz", topology=topology, + jpar=jpar, b=calibrated["b"], lambda_values=design["lambda"], lambda_error_max=np.array(lambda_error), diff --git a/test_build_classifier_scbo_response.py b/test_build_classifier_scbo_response.py new file mode 100644 index 0000000..6713058 --- /dev/null +++ b/test_build_classifier_scbo_response.py @@ -0,0 +1,76 @@ +import numpy as np + +from build_classifier_scbo_response import successful_response + + +def test_classifier_response_keeps_late_objective_and_prompt_constraints_separate() -> None: + request = {"candidate_id": 7, "unit_x": [0.2, 0.8]} + common = { + "surfaces": [0.3, 0.425, 0.4875, 0.55, 0.8], + "simple_sha256": "simple-hash", + "trace_time": 0.02, + } + topology = { + **common, + "classifier": "topology", + "shift_escape_volumes": [0.08, 0.07], + "wout_sha256": "candidate-hash", + } + reference_topology = { + **common, + "classifier": "topology", + "shift_escape_volumes": [0.10, 0.09], + "wout_sha256": "reference-hash", + } + jpar = { + **common, + "classifier": "jpar", + "shift_escape_volumes": [0.11, 0.08], + "wout_sha256": "candidate-hash", + } + reference_jpar = { + **common, + "classifier": "jpar", + "shift_escape_volumes": [0.10, 0.09], + "wout_sha256": "reference-hash", + } + prompt = { + "shift_unclassified_fractions": [0.11, 0.10], + "shift_nonideal_fractions": [0.12, 0.09], + "shift_jpar_nonideal_fractions": [0.12, 0.09], + "wout_sha256": "candidate-hash", + "surface": 0.25, + "simple_sha256": "simple-hash", + "trace_time": 0.02, + } + reference_prompt = { + "shift_unclassified_fractions": [0.10, 0.10], + "shift_nonideal_fractions": [0.10, 0.10], + "shift_jpar_nonideal_fractions": [0.10, 0.10], + "wout_sha256": "reference-hash", + "surface": 0.25, + "simple_sha256": "simple-hash", + "trace_time": 0.02, + } + + response = successful_response( + request, + topology, + reference_topology, + jpar, + reference_jpar, + prompt, + reference_prompt, + 0.004, + 0.002, + 0.005, + ) + + observation = response["observation"] + assert np.isclose(observation["value"], -0.02) + np.testing.assert_allclose( + observation["constraints"], + [0.01, -0.01, 0.005, -0.005, 0.015, -0.015, 0.015, -0.015, 0.0], + ) + assert len(response["metrics"]["constraint_names"]) == 9 + assert response["metrics"]["wout_sha256"] == "candidate-hash" diff --git a/test_classifier_proxy.py b/test_classifier_proxy.py new file mode 100644 index 0000000..59ac643 --- /dev/null +++ b/test_classifier_proxy.py @@ -0,0 +1,57 @@ +import numpy as np + +from classifier_proxy import classifier_surface_features + + +def test_classifier_prompt_features_use_valid_grid_without_loss_times() -> None: + topology = np.ones((1, 1, 2, 4, 4), dtype=np.int8) + topology[:, :, :, 1:3, 1:3] = 0 + jpar = topology.copy() + particle_index = np.arange(topology.size).reshape(topology.shape) + passing = np.zeros_like(topology, dtype=bool) + passing[:, :, :, 0, :] = True + weights = np.ones((2, 4, 4), dtype=float) / 16.0 + + result = classifier_surface_features( + topology, jpar, particle_index, passing, weights + ) + + assert result.unclassified_fraction == 0.25 + assert result.passing_fraction == 0.25 + assert result.jpar_nonideal_fraction == 0.0 + assert result.unclassified_component_fraction == 0.25 + assert result.unclassified_component_count == 1.0 + assert result.aliasing_half_range == 0.0 + np.testing.assert_allclose(result.shift_nonideal_fractions, [0.0, 0.0]) + np.testing.assert_allclose(result.shift_jpar_nonideal_fractions, [0.0, 0.0]) + + +def test_classifier_prompt_features_exclude_forbidden_pitch_cells() -> None: + topology = np.array([[[[[0, 1], [2, 0]]]]], dtype=np.int8) + jpar = np.array([[[[[0, 2], [1, 0]]]]], dtype=np.int8) + particle_index = np.array([[[[[0, 1], [2, -1]]]]]) + passing = np.zeros_like(topology, dtype=bool) + weights = np.ones((1, 2, 2), dtype=float) / 4.0 + + result = classifier_surface_features( + topology, jpar, particle_index, passing, weights + ) + + assert result.unclassified_fraction == 1.0 / 3.0 + assert result.nonideal_fraction == 1.0 / 3.0 + assert result.jpar_nonideal_fraction == 1.0 / 3.0 + + +def test_classifier_prompt_features_do_not_label_passing_as_prompt() -> None: + topology = np.array([[[[[0, 0], [1, 2]]]]], dtype=np.int8) + jpar = topology.copy() + particle_index = np.arange(4).reshape(topology.shape) + passing = np.array([[[[[True, False], [False, False]]]]]) + weights = np.ones((1, 2, 2), dtype=float) / 4.0 + + result = classifier_surface_features( + topology, jpar, particle_index, passing, weights + ) + + assert result.unclassified_fraction == 0.25 + assert result.passing_fraction == 0.25 diff --git a/test_evaluate_classifier_proxy.py b/test_evaluate_classifier_proxy.py new file mode 100644 index 0000000..b6bf590 --- /dev/null +++ b/test_evaluate_classifier_proxy.py @@ -0,0 +1,34 @@ +from pathlib import Path + +import numpy as np + +from evaluate_classifier_proxy import evaluate + + +def test_evaluate_classifier_proxy_records_surface_and_binary_identity( + tmp_path: Path, +) -> None: + topology = np.ones((1, 1, 1, 2, 2), dtype=np.int8) + topology[..., 0, 0] = 0 + path = tmp_path / "topology.npz" + np.savez_compressed( + path, + topology=topology, + jpar=topology, + particle_index=np.arange(4).reshape(topology.shape), + passing=np.zeros_like(topology, dtype=bool), + weights=np.ones((1, 2, 2)) / 4.0, + surface=np.array(0.25), + simple_sha256=np.array("simple-hash"), + trace_time=np.array(0.02), + wout_sha256=np.array("wout-hash"), + ) + + payload = evaluate(path) + + assert payload["surface"] == 0.25 + assert payload["unclassified_fraction"] == 0.25 + assert payload["jpar_nonideal_fraction"] == 0.0 + assert payload["simple_sha256"] == "simple-hash" + assert payload["trace_time"] == 0.02 + assert payload["wout_sha256"] == "wout-hash" diff --git a/test_prime_classifier_scbo.py b/test_prime_classifier_scbo.py new file mode 100644 index 0000000..9e69f5f --- /dev/null +++ b/test_prime_classifier_scbo.py @@ -0,0 +1,51 @@ +import argparse +import json + +import pytest + +from prime_classifier_scbo import configuration, load_responses + + +def _response(candidate_id: int, constraints: int = 9) -> dict: + return { + "candidate_id": candidate_id, + "unit_x": [0.5] * 8, + "observation": { + "value": 0.0, + "variance": 0.0, + "constraints": [0.0] * constraints, + "constraint_variances": [0.0] * constraints, + }, + "status": "ok", + "failure_kind": None, + } + + +def test_classifier_priming_infers_all_proxy_constraints(tmp_path) -> None: + for candidate_id in range(3): + case = tmp_path / str(candidate_id) + case.mkdir() + (case / "response.json").write_text(json.dumps(_response(candidate_id))) + rows = load_responses(tmp_path) + args = argparse.Namespace( + workers=8, new_calls=32, seed=7, initial_length=0.2 + ) + + result = configuration(args, rows) + + assert result["constraint_count"] == 9 + assert result["dimension"] == 8 + assert result["initial_points"] == 16 + assert result["budget"] == 35 + + +def test_classifier_priming_rejects_mixed_constraint_counts(tmp_path) -> None: + for candidate_id, constraints in ((0, 9), (1, 8)): + case = tmp_path / str(candidate_id) + case.mkdir() + (case / "response.json").write_text( + json.dumps(_response(candidate_id, constraints)) + ) + + with pytest.raises(ValueError, match="constraint counts"): + load_responses(tmp_path) diff --git a/test_run_classifier_candidate.py b/test_run_classifier_candidate.py new file mode 100644 index 0000000..b2ca61f --- /dev/null +++ b/test_run_classifier_candidate.py @@ -0,0 +1,13 @@ +from pathlib import Path + + +def test_classifier_candidate_uses_two_heads_without_fractal_or_direct_loss() -> None: + text = Path("run_classifier_candidate.sh").read_text() + + assert "--surfaces 0.25 0.30 0.425 0.4875 0.55 0.80" in text + assert "--classifier topology" in text + assert "--classifier jpar" in text + assert "--metric gamma_c" in text + assert "evaluate_direct_loss" not in text + assert "evaluate_threshold_loss" not in text + assert "fractal" not in text.lower() diff --git a/test_spatial_atlas.py b/test_spatial_atlas.py index 483e0b4..97c5343 100644 --- a/test_spatial_atlas.py +++ b/test_spatial_atlas.py @@ -12,12 +12,16 @@ def _write_surface(path: Path, surface: float, hole: slice) -> Path: np.savez_compressed( path, topology=topology, + jpar=topology, particle_index=particle_index, weights=np.ones((2, 8, 8)) / 64.0, lambda_values=np.array([0.5]), shifts=np.array([0.0, 0.5]), signs=np.array([1.0, -1.0]), surface=np.array(surface), + simple_sha256=np.array("simple-hash"), + trace_time=np.array(0.02), + wout_sha256=np.array("wout-hash"), ) return path @@ -30,7 +34,14 @@ def test_atlas_sorts_surfaces_and_scores_each_shift(tmp_path: Path) -> None: np.testing.assert_allclose(result.surfaces, [0.3, 0.8]) assert result.score > 0.0 assert result.shift_scores.shape == (2,) + assert result.shift_nonideal_volumes.shape == (2,) + assert result.shift_escape_volumes.shape == (2,) + assert result.shift_minimum_separator_widths.shape == (2,) + assert result.shift_mean_separator_widths.shape == (2,) + assert result.shift_open_channel_fractions.shape == (2,) assert result.refinement_interval == (0.3, 0.8) + jpar_result = score_spatial_atlas(atlas, sigma_cells=0.5, classifier="jpar") + assert jpar_result.score == result.score def test_misaligned_middle_surface_closes_channel(tmp_path: Path) -> None: diff --git a/test_spatial_barrier.py b/test_spatial_barrier.py index cf553e9..7d8e393 100644 --- a/test_spatial_barrier.py +++ b/test_spatial_barrier.py @@ -3,6 +3,7 @@ from spatial_barrier import ( periodic_components, periodic_kernel_risk, + radial_band_features, spatial_barrier_score, strongest_channel, ) @@ -65,3 +66,48 @@ def test_spatial_score_uses_population_weights_and_reports_worst() -> None: assert result.channel_scores[0, 0] > result.channel_scores[1, 1] > 0.0 assert result.score < result.worst_channel assert result.score > result.channel_scores[1, 1] + + +def test_radial_band_distinguishes_thin_and_thick_separators() -> None: + surfaces = np.linspace(0.3, 0.8, 5) + nonideal = np.ones((5, 6, 6), dtype=bool) + thin = nonideal.copy() + thin[2] = False + thick = nonideal.copy() + thick[1:4] = False + weights = np.ones_like(nonideal, dtype=float) / 36.0 + + thin_result = radial_band_features(thin, weights, surfaces) + thick_result = radial_band_features(thick, weights, surfaces) + + assert np.isclose(thin_result.minimum_separator_width, 0.125) + assert np.isclose(thick_result.minimum_separator_width, 0.375) + assert thick_result.nonideal_volume < thin_result.nonideal_volume + + +def test_radial_band_reports_zero_separator_for_connected_hole() -> None: + surfaces = np.array([0.3, 0.55, 0.8]) + nonideal = np.zeros((3, 6, 6), dtype=bool) + nonideal[:, 2:4, 1:3] = True + weights = np.ones_like(nonideal, dtype=float) / 36.0 + + result = radial_band_features(nonideal, weights, surfaces) + + assert result.minimum_separator_width == 0.0 + assert result.escape_volume > 0.0 + + +def test_radial_band_integrals_are_stable_under_exact_refinement() -> None: + surfaces = np.array([0.3, 0.55, 0.8]) + nonideal = np.zeros((3, 6, 6), dtype=bool) + nonideal[:, 1:4, 2:5] = True + weights = np.ones_like(nonideal, dtype=float) / 36.0 + baseline = radial_band_features(nonideal, weights, surfaces) + refined = radial_band_features( + np.insert(nonideal, 1, nonideal[0], axis=0), + np.insert(weights, 1, weights[0], axis=0), + np.array([0.3, 0.425, 0.55, 0.8]), + ) + + assert refined.nonideal_volume == baseline.nonideal_volume + assert refined.escape_volume == baseline.escape_volume From 2864b8616ee13bfe877b9759cb41f90f16b0cb99 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 23:54:26 +0200 Subject: [PATCH 074/112] Use fast classifier without fractal cut --- spatial_grid.py | 6 ++---- test_spatial_grid.py | 3 ++- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/spatial_grid.py b/spatial_grid.py index 93c7b90..a33a61e 100644 --- a/spatial_grid.py +++ b/spatial_grid.py @@ -238,10 +238,8 @@ def spatial_classify_namelist( b=simple_barrier._fortran_d(simple_barrier.reactor_scale(wout)[1]), seed=12345, ) - return ( - namelist.replace("&config\n", "&config\n startmode = 2\n", 1) - .replace("tcut = -1d0", f"tcut = {trace}") - .replace("class_plot = .True.", "class_plot = .False.") + return namelist.replace("&config\n", "&config\n startmode = 2\n", 1).replace( + "class_plot = .True.", "class_plot = .False." ) diff --git a/test_spatial_grid.py b/test_spatial_grid.py index 94c2cc0..40b9a7f 100644 --- a/test_spatial_grid.py +++ b/test_spatial_grid.py @@ -51,7 +51,8 @@ def test_spatial_classifier_preserves_toroidal_launch_position(monkeypatch) -> N ) assert "startmode = 2" in text assert "class_plot = .False." in text - assert "tcut = 0.02" in text + assert "trace_time = 0.02" in text + assert "tcut = -1d0" in text def test_invariant_calibration_uses_pinned_executable_field() -> None: From 0f6e7357840b1e9a71f04642558c6d75df920d35 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 13 Jul 2026 23:59:58 +0200 Subject: [PATCH 075/112] Plot topology and J-parallel surfaces --- scripts/plot_topology_surface.py | 42 +++++++++++++++++++++++++------- test_plot_topology_surface.py | 10 ++++++++ 2 files changed, 43 insertions(+), 9 deletions(-) diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py index 854a022..dbff02a 100644 --- a/scripts/plot_topology_surface.py +++ b/scripts/plot_topology_surface.py @@ -13,12 +13,18 @@ COLORS = ("#8A8A8A", "#276FBF", "#D1495B", "#F28E2B") -LABELS = ( +TOPOLOGY_LABELS = ( "passing / unclassified", "ideal", "non-ideal", "lost, no topology", ) +JPAR_LABELS = ( + "passing / unclassified", + "regular", + "stochastic", + "lost, unclassified", +) B_TARGET = 5.865 @@ -65,9 +71,9 @@ def _scatter_points( axis.scatter(zeta[points[:, 1]], theta[points[:, 0]], **style) -def _legend_handles(): +def _legend_handles(labels): return ( - [Patch(facecolor=color, label=label) for color, label in zip(COLORS, LABELS)] + [Patch(facecolor=color, label=label) for color, label in zip(COLORS, labels)] + [Patch(facecolor="white", edgecolor="black", label="forbidden")] + [ Line2D([], [], color="#7A3E9D", linestyle="--", label="turning contour"), @@ -84,9 +90,17 @@ def _legend_handles(): ) -def plot_surface(topology_file: Path, out: Path, label: str, shift: int = 0) -> None: +def plot_surface( + topology_file: Path, + out: Path, + label: str, + shift: int = 0, + classifier: str = "topology", +) -> None: data = np.load(topology_file) - topology = data["topology"] + if classifier not in ("topology", "jpar"): + raise ValueError("classifier must be topology or jpar") + topology = data[classifier] particle_index = data["particle_index"] lost = data["lost"] if "lost" in data else np.zeros_like(topology, dtype=bool) lambdas = data["lambda_values"] @@ -195,16 +209,19 @@ def plot_surface(topology_file: Path, out: Path, label: str, shift: int = 0) -> for axis in axes[:, 0]: axis.set_ylabel(r"Boozer poloidal angle $\theta$") figure.legend( - handles=_legend_handles(), + handles=_legend_handles( + TOPOLOGY_LABELS if classifier == "topology" else JPAR_LABELS + ), loc="upper center", ncol=3, fontsize=9, frameon=False, bbox_to_anchor=(0.5, 0.94), ) + classifier_label = "topology" if classifier == "topology" else "J-parallel" figure.suptitle( - rf"{label} topology on $s={surface:g}$, lattice shift {shifts[shift]:g}; " - rf"solid color: topology, contours: $|B|$", + rf"{label} {classifier_label} classes on $s={surface:g}$, " + rf"lattice shift {shifts[shift]:g}; solid color: class, contours: $|B|$", y=0.995, ) figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.78)) @@ -220,9 +237,16 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--out", type=Path, required=True) root.add_argument("--label", default="configuration") root.add_argument("--shift-index", type=int, default=0) + root.add_argument("--classifier", choices=("topology", "jpar"), default="topology") return root if __name__ == "__main__": args = parser().parse_args() - plot_surface(args.topology, args.out, args.label, args.shift_index) + plot_surface( + args.topology, + args.out, + args.label, + args.shift_index, + args.classifier, + ) diff --git a/test_plot_topology_surface.py b/test_plot_topology_surface.py index 46d2142..1885d52 100644 --- a/test_plot_topology_surface.py +++ b/test_plot_topology_surface.py @@ -21,6 +21,7 @@ def test_surface_title_preserves_adaptive_radius(tmp_path, monkeypatch) -> None: np.savez_compressed( topology_file, topology=topology, + jpar=np.full_like(topology, 2), particle_index=np.zeros_like(topology), lambda_values=np.array([0.75]), signs=np.array([1.0, -1.0]), @@ -39,3 +40,12 @@ def record_title(figure, title, *args, **kwargs): plot_surface(topology_file, tmp_path / "surface.png", "test", shift=1) assert "s=0.425" in titles[0] assert "lattice shift 0.5" in titles[0] + + plot_surface( + topology_file, + tmp_path / "jpar.png", + "test", + shift=1, + classifier="jpar", + ) + assert "J-parallel classes" in titles[1] From 3ddffc29265de02e587e61320d0617f217c76e2a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 00:06:13 +0200 Subject: [PATCH 076/112] Remove redundant DESC import --- reactor_proxy_calibration.py | 1 - 1 file changed, 1 deletion(-) diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py index 63f7d87..a714749 100644 --- a/reactor_proxy_calibration.py +++ b/reactor_proxy_calibration.py @@ -224,7 +224,6 @@ def generate(args: argparse.Namespace) -> None: def desc_worker(args: argparse.Namespace) -> None: - import desc from desc.grid import LinearGrid from desc.objectives import EffectiveRipple, GammaC from desc.vmec import VMECIO From f01389b44d3555f746640d7ce1d2b45d146de134 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 00:20:05 +0200 Subject: [PATCH 077/112] Correct classifier code documentation --- simple_barrier.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/simple_barrier.py b/simple_barrier.py index 2f69bf6..ba93c0d 100644 --- a/simple_barrier.py +++ b/simple_barrier.py @@ -9,8 +9,10 @@ surface run skips passing particles because only trapped classifications enter the overlap. -class_parts.dat columns: idx, s, perp_inv, jpar, topology, fractal with codes -0=prompt-loss, 1=regular/ideal, 2=chaotic/non-ideal. +class_parts.dat columns are idx, s, perp_inv, J-parallel, topology, and fractal. +The classifier codes are 0=unclassified, 1=regular/ideal, and +2=stochastic/non-ideal. The classifier proxy uses only the J-parallel and +topology columns. """ from __future__ import annotations From 4a79f8d466cd91e7b58a79cb9d55a9bbe5afa4db Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 00:35:16 +0200 Subject: [PATCH 078/112] Require ideal labels for radial width --- spatial_atlas.py | 1 + spatial_barrier.py | 29 ++++++++++++++++++++++------- test_spatial_barrier.py | 12 ++++++++++++ 3 files changed, 35 insertions(+), 7 deletions(-) diff --git a/spatial_atlas.py b/spatial_atlas.py index 4dc3b92..968ebe0 100644 --- a/spatial_atlas.py +++ b/spatial_atlas.py @@ -113,6 +113,7 @@ def _radial_band_summary( topology[:, mu_index, sign_index, shift_index] == 2, weights[:, shift_index], surfaces, + ideal=topology[:, mu_index, sign_index, shift_index] == 1, ) nonideal_volume[mu_index, sign_index, shift_index] = ( result.nonideal_volume diff --git a/spatial_barrier.py b/spatial_barrier.py index 9c49c7e..82a57cb 100644 --- a/spatial_barrier.py +++ b/spatial_barrier.py @@ -133,22 +133,37 @@ def _spread_nonideal_cost(cost: np.ndarray, nonideal: np.ndarray) -> np.ndarray: def minimum_radial_separator_width( - nonideal: np.ndarray, surfaces: np.ndarray + nonideal: np.ndarray, + surfaces: np.ndarray, + ideal: np.ndarray | None = None, ) -> float: nonideal = np.asarray(nonideal, dtype=bool) + ideal = ~nonideal if ideal is None else np.asarray(ideal, dtype=bool) widths = radial_cell_widths(surfaces) - if nonideal.ndim != 3 or nonideal.shape[0] != len(widths): + if ( + nonideal.ndim != 3 + or nonideal.shape[0] != len(widths) + or ideal.shape != nonideal.shape + or np.any(nonideal & ideal) + ): raise ValueError("radial mask must have shape (surface, theta, zeta)") - cost = np.where(nonideal[0], 0.0, widths[0]) + cost = np.where(nonideal[0], 0.0, np.where(ideal[0], widths[0], np.inf)) cost = _spread_nonideal_cost(cost, nonideal[0]) for index in range(1, len(widths)): - cost = cost + np.where(nonideal[index], 0.0, widths[index]) + layer = np.where( + nonideal[index], 0.0, np.where(ideal[index], widths[index], np.inf) + ) + cost = cost + layer cost = _spread_nonideal_cost(cost, nonideal[index]) - return float(np.min(cost)) + minimum = float(np.min(cost)) + return minimum if np.isfinite(minimum) else 0.0 def radial_band_features( - nonideal: np.ndarray, angular_weights: np.ndarray, surfaces: np.ndarray + nonideal: np.ndarray, + angular_weights: np.ndarray, + surfaces: np.ndarray, + ideal: np.ndarray | None = None, ) -> RadialBandResult: nonideal = np.asarray(nonideal, dtype=bool) weights = np.asarray(angular_weights, dtype=float) @@ -170,7 +185,7 @@ def radial_band_features( if np.any(selected[0]) and np.any(selected[-1]): escape |= selected escape_volume = float(np.sum(widths[:, None, None] * normalized * escape)) - separator = minimum_radial_separator_width(nonideal, surfaces) + separator = minimum_radial_separator_width(nonideal, surfaces, ideal) return RadialBandResult( nonideal_volume=volume / radial_range, escape_volume=escape_volume / radial_range, diff --git a/test_spatial_barrier.py b/test_spatial_barrier.py index 7d8e393..5b5d27f 100644 --- a/test_spatial_barrier.py +++ b/test_spatial_barrier.py @@ -97,6 +97,18 @@ def test_radial_band_reports_zero_separator_for_connected_hole() -> None: assert result.escape_volume > 0.0 +def test_unresolved_cells_do_not_supply_ideal_separator_width() -> None: + surfaces = np.array([0.3, 0.55, 0.8]) + nonideal = np.zeros((3, 6, 6), dtype=bool) + ideal = np.ones_like(nonideal) + ideal[1] = False + weights = np.ones_like(nonideal, dtype=float) / 36.0 + + result = radial_band_features(nonideal, weights, surfaces, ideal=ideal) + + assert result.minimum_separator_width == 0.0 + + def test_radial_band_integrals_are_stable_under_exact_refinement() -> None: surfaces = np.array([0.3, 0.55, 0.8]) nonideal = np.zeros((3, 6, 6), dtype=bool) From 1ec4e20350f47a725b4c15e9689bbf7748b00174 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 01:42:34 +0200 Subject: [PATCH 079/112] Gate classifier proxy heads --- build_classifier_scbo_response.py | 64 ++++-- calibrate_classifier_proxy.py | 259 +++++++++++++++++++++++++ freeze_classifier_heads.py | 70 +++++++ run_classifier_candidate.sh | 3 + test_build_classifier_scbo_response.py | 21 +- test_calibrate_classifier_proxy.py | 29 +++ test_freeze_classifier_heads.py | 46 +++++ 7 files changed, 471 insertions(+), 21 deletions(-) create mode 100644 calibrate_classifier_proxy.py create mode 100644 freeze_classifier_heads.py create mode 100644 test_calibrate_classifier_proxy.py create mode 100644 test_freeze_classifier_heads.py diff --git a/build_classifier_scbo_response.py b/build_classifier_scbo_response.py index 1c47bba..99b7626 100644 --- a/build_classifier_scbo_response.py +++ b/build_classifier_scbo_response.py @@ -8,11 +8,15 @@ import numpy as np -PROMPT_KEYS = ( - "shift_unclassified_fractions", - "shift_nonideal_fractions", - "shift_jpar_nonideal_fractions", -) +FEATURE_FIELDS = { + "prompt_unclassified": ("prompt", "shift_unclassified_fractions"), + "prompt_topology_nonideal": ("prompt", "shift_nonideal_fractions"), + "prompt_jpar_nonideal": ("prompt", "shift_jpar_nonideal_fractions"), + "late_topology_escape": ("topology", "shift_escape_volumes"), + "late_topology_nonideal": ("topology", "shift_nonideal_volumes"), + "late_jpar_escape": ("jpar", "shift_escape_volumes"), + "late_jpar_nonideal": ("jpar", "shift_nonideal_volumes"), +} def _paired_change(candidate: dict, reference: dict, key: str) -> np.ndarray: @@ -84,6 +88,7 @@ def successful_response( reference_jpar: dict, prompt: dict, reference_prompt: dict, + frozen_heads: dict, gamma_c: float, reference_gamma_c: float, prompt_tolerance: float, @@ -100,30 +105,51 @@ def successful_response( prompt, reference_prompt, ) - topology_change = _paired_change( - topology, reference_topology, "shift_escape_volumes" + if frozen_heads.get("fractal_features") != []: + raise ValueError("fractal features are forbidden") + for gate in ("heldout_status", "horizon_status", "radial_status", "angular_status"): + if frozen_heads.get(gate) != "passed": + raise ValueError(f"frozen classifier head gate {gate} has not passed") + documents = { + "topology": (topology, reference_topology), + "jpar": (jpar, reference_jpar), + "prompt": (prompt, reference_prompt), + } + predictions = {} + for target in ("late", "prompt"): + head = frozen_heads[target] + feature = head["feature"] + if feature not in FEATURE_FIELDS: + raise ValueError(f"unknown frozen classifier feature {feature}") + source, field = FEATURE_FIELDS[feature] + candidate, reference = documents[source] + predictions[target] = float(head["slope"]) * _paired_change( + candidate, reference, field + ) + late_prediction = predictions["late"] + prompt_prediction = predictions["prompt"] + constraints = late_prediction.tolist() + names = [f"late_prediction_shift_{index}" for index in range(len(late_prediction))] + constraints.extend((prompt_prediction - prompt_tolerance).tolist()) + names.extend( + f"prompt_prediction_shift_{index}" for index in range(len(prompt_prediction)) ) - jpar_change = _paired_change(jpar, reference_jpar, "shift_escape_volumes") - constraints = jpar_change.tolist() - names = [f"late_jpar_shift_{index}" for index in range(len(jpar_change))] - for key in PROMPT_KEYS: - change = _paired_change(prompt, reference_prompt, key) - prompt_tolerance - constraints.extend(change.tolist()) - names.extend(f"{key}_shift_{index}" for index in range(len(change))) gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) constraints.append(float(gamma_c - gamma_limit)) names.append("gamma_c_s03") response = base_response(request, "ok", None) response["observation"] = { - "value": float(np.mean(topology_change)), - "variance": _mean_variance(topology_change), + "value": float(np.mean(late_prediction)), + "variance": _mean_variance(late_prediction), "constraints": constraints, "constraint_variances": [0.0] * len(constraints), } response["metrics"] = { "constraint_names": names, - "late_topology_shift_changes": topology_change.tolist(), - "late_jpar_shift_changes": jpar_change.tolist(), + "late_feature": frozen_heads["late"]["feature"], + "late_predictions": late_prediction.tolist(), + "prompt_feature": frozen_heads["prompt"]["feature"], + "prompt_predictions": prompt_prediction.tolist(), "prompt_tolerance": prompt_tolerance, "gamma_c_s03": gamma_c, "gamma_c_limit_s03": gamma_limit, @@ -151,6 +177,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--reference-jpar", type=Path) root.add_argument("--prompt", type=Path) root.add_argument("--reference-prompt", type=Path) + root.add_argument("--frozen-heads", type=Path) root.add_argument("--gamma-c", type=float) root.add_argument("--reference-gamma-c", type=float) root.add_argument("--prompt-tolerance", type=float, default=0.005) @@ -172,6 +199,7 @@ def main() -> None: args.reference_jpar, args.prompt, args.reference_prompt, + args.frozen_heads, ) if any(path is None for path in paths): raise ValueError("successful response requires every proxy input") diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py new file mode 100644 index 0000000..006b7c0 --- /dev/null +++ b/calibrate_classifier_proxy.py @@ -0,0 +1,259 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np +from scipy.stats import spearmanr + +from classifier_proxy import classifier_surface_features +from spatial_atlas import load_spatial_atlas, score_spatial_atlas + + +SURFACE_NAMES = ( + "s0p25000", + "s0p30000", + "s0p42500", + "s0p48750", + "s0p55000", + "s0p80000", +) +PROMPT_FEATURES = ( + "prompt_unclassified", + "prompt_topology_nonideal", + "prompt_jpar_nonideal", +) +LATE_FEATURES = ( + "late_topology_escape", + "late_topology_nonideal", + "late_jpar_escape", + "late_jpar_nonideal", +) + + +def _surface_features(path: Path) -> dict[str, np.ndarray]: + record = np.load(path) + result = classifier_surface_features( + record["topology"], + record["jpar"], + record["particle_index"], + record["passing"], + record["weights"], + ) + return { + "prompt_unclassified": result.shift_unclassified_fractions, + "prompt_topology_nonideal": result.shift_nonideal_fractions, + "prompt_jpar_nonideal": result.shift_jpar_nonideal_fractions, + } + + +def extract_features(case: Path) -> dict[str, np.ndarray | str]: + paths = [case / "surfaces" / name / "topology.npz" for name in SURFACE_NAMES] + if any(not path.is_file() for path in paths): + missing = [str(path) for path in paths if not path.is_file()] + raise ValueError(f"incomplete classifier atlas: {missing}") + atlas = load_spatial_atlas(paths) + topology = score_spatial_atlas(atlas, classifier="topology") + jpar = score_spatial_atlas(atlas, classifier="jpar") + features: dict[str, np.ndarray | str] = { + **_surface_features(paths[0]), + "late_topology_escape": topology.shift_escape_volumes, + "late_topology_nonideal": topology.shift_nonideal_volumes, + "late_jpar_escape": jpar.shift_escape_volumes, + "late_jpar_nonideal": jpar.shift_nonideal_volumes, + "simple_sha256": str(atlas["simple_sha256"]), + "wout_sha256": str(atlas["wout_sha256"]), + } + for name in (*PROMPT_FEATURES, *LATE_FEATURES): + values = np.asarray(features[name], dtype=float) + if values.shape != (2,) or not np.all(np.isfinite(values)): + raise ValueError(f"{name} must contain two finite lattice shifts") + features[name] = values + return features + + +def _label_rows(path: Path) -> tuple[dict[str, dict], dict]: + document = json.loads(path.read_text()) + if float(document["birth_surface"]) != 0.25: + raise ValueError("calibration labels must use birth surface s = 0.25") + rows = document["candidates"] + for candidate, row in rows.items(): + if sorted(row["seeds"]) != [12345, 22345, 32345, 42345]: + raise ValueError(f"candidate {candidate} does not use four frozen seeds") + return rows, document + + +def _paired_delta(candidate: dict, reference: dict, name: str) -> np.ndarray: + left = np.asarray(candidate[name], dtype=float) + right = np.asarray(reference[name], dtype=float) + if left.shape != (2,) or right.shape != (2,): + raise ValueError(f"{name} does not contain two lattice shifts") + return left - right + + +def _weighted_slope(x: np.ndarray, y: np.ndarray, se: np.ndarray) -> float: + weights = 1.0 / np.square(se) + denominator = float(np.sum(weights * np.square(x))) + if denominator <= 0.0: + raise ValueError("proxy feature has no variation") + return float(np.sum(weights * x * y) / denominator) + + +def grouped_scalar_fit( + x: np.ndarray, shift_delta: np.ndarray, y: np.ndarray, se: np.ndarray +) -> dict: + if x.shape != y.shape or y.shape != se.shape: + raise ValueError("feature, label, and uncertainty arrays differ") + if shift_delta.shape != (len(x), 2) or len(x) < 4: + raise ValueError("grouped fit needs four cases and two shifts per case") + predictions = np.zeros_like(y) + for holdout in range(len(y)): + train = np.arange(len(y)) != holdout + predictions[holdout] = _weighted_slope(x[train], y[train], se[train]) * x[holdout] + correlation = float(spearmanr(predictions, y).statistic) + significant = np.abs(y) >= 2.0 * se + sign_correct = np.sign(predictions[significant]) == np.sign(y[significant]) + false_safe = significant & (y > 0.0) & (predictions <= 0.0) + false_improvement = significant & (y >= 0.0) & (predictions < 0.0) + shift_concordant = np.all( + (np.sign(shift_delta) == np.sign(x)[:, None]) | (shift_delta == 0.0), axis=1 + ) + return { + "slope": _weighted_slope(x, y, se), + "loco_predictions": predictions.tolist(), + "spearman": correlation, + "standardized_rmse": float(np.sqrt(np.mean(np.square((predictions - y) / se)))), + "sign_correct_fraction": float(np.mean(sign_correct)) if np.any(significant) else None, + "false_safe_count": int(np.sum(false_safe)), + "false_improvement_count": int(np.sum(false_improvement)), + "shift_concordant": shift_concordant.tolist(), + "passes": bool( + np.isfinite(correlation) + and correlation >= 0.70 + and np.all(sign_correct) + and np.all(shift_concordant) + ), + } + + +def calibrate(atlas_root: Path, reference: Path, labels: Path) -> dict: + label_rows, label_document = _label_rows(labels) + reference_features = extract_features(reference) + cases = sorted(label_rows, key=int) + changes: dict[str, list[np.ndarray]] = { + name: [] for name in (*PROMPT_FEATURES, *LATE_FEATURES) + } + prompt = [] + prompt_se = [] + late = [] + late_se = [] + for candidate in cases: + features = extract_features(atlas_root / f"candidate{int(candidate):03d}") + if features["wout_sha256"] != label_rows[candidate]["wout_sha256"]: + raise ValueError(f"candidate {candidate} equilibrium differs from labels") + if features["simple_sha256"] != reference_features["simple_sha256"]: + raise ValueError(f"candidate {candidate} uses another classifier executable") + for name in changes: + changes[name].append(_paired_delta(features, reference_features, name)) + aggregate = label_rows[candidate]["aggregate"] + prompt.append(float(aggregate["prompt"]["change"])) + prompt_se.append(float(aggregate["prompt"]["paired_se"])) + late.append(float(aggregate["late"]["change"])) + late_se.append(float(aggregate["late"]["paired_se"])) + fits = {} + for name, target, uncertainty in ( + *((name, prompt, prompt_se) for name in PROMPT_FEATURES), + *((name, late, late_se) for name in LATE_FEATURES), + ): + shift_delta = np.asarray(changes[name]) + fits[name] = grouped_scalar_fit( + np.mean(shift_delta, axis=1), + shift_delta, + np.asarray(target), + np.asarray(uncertainty), + ) + topology_jpar_identical = all( + np.array_equal(changes[topology], changes[jpar]) + for topology, jpar in ( + ("prompt_topology_nonideal", "prompt_jpar_nonideal"), + ("late_topology_escape", "late_jpar_escape"), + ("late_topology_nonideal", "late_jpar_nonideal"), + ) + ) + return { + "schema_name": "alpha-loss.classifier-proxy-calibration", + "schema_version": 1, + "birth_surface": label_document["birth_surface"], + "cases": cases, + "features": { + name: np.asarray(values).tolist() for name, values in changes.items() + }, + "labels": { + "prompt_change": prompt, + "prompt_paired_se": prompt_se, + "late_change": late, + "late_paired_se": late_se, + }, + "fits": fits, + "topology_jpar_identical": topology_jpar_identical, + "fractal_features": [], + } + + +def predict_case(frozen: dict, candidate: Path, reference: Path) -> dict: + if frozen.get("fractal_features") != []: + raise ValueError("fractal features are forbidden") + candidate_features = extract_features(candidate) + reference_features = extract_features(reference) + predictions = {} + feature_deltas = {} + for target in ("prompt", "late"): + head = frozen[target] + feature = head["feature"] + delta = _paired_delta(candidate_features, reference_features, feature) + feature_deltas[target] = delta.tolist() + predictions[target] = (float(head["slope"]) * delta).tolist() + return { + "schema_name": "alpha-loss.classifier-proxy-prediction", + "schema_version": 1, + "wout_sha256": candidate_features["wout_sha256"], + "feature_deltas": feature_deltas, + "predictions": predictions, + "fractal_features": [], + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + commands = root.add_subparsers(dest="command", required=True) + calibration = commands.add_parser("fit") + calibration.add_argument("--atlas-root", type=Path, required=True) + calibration.add_argument("--reference", type=Path, required=True) + calibration.add_argument("--labels", type=Path, required=True) + calibration.add_argument("--out", type=Path, required=True) + prediction = commands.add_parser("predict") + prediction.add_argument("--frozen-heads", type=Path, required=True) + prediction.add_argument("--candidate", type=Path, required=True) + prediction.add_argument("--reference", type=Path, required=True) + prediction.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + if args.command == "fit": + result = calibrate( + args.atlas_root.resolve(), args.reference.resolve(), args.labels.resolve() + ) + else: + frozen = json.loads(args.frozen_heads.read_text()) + result = predict_case( + frozen, args.candidate.resolve(), args.reference.resolve() + ) + args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() diff --git a/freeze_classifier_heads.py b/freeze_classifier_heads.py new file mode 100644 index 0000000..932a7a7 --- /dev/null +++ b/freeze_classifier_heads.py @@ -0,0 +1,70 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +PROMPT_ORDER = ( + "prompt_topology_nonideal", + "prompt_jpar_nonideal", + "prompt_unclassified", +) +LATE_ORDER = ( + "late_topology_escape", + "late_jpar_escape", + "late_topology_nonideal", + "late_jpar_nonideal", +) + + +def _select(fits: dict, order: tuple[str, ...], target: str) -> dict: + for name in order: + result = fits[name] + if result["passes"]: + return { + "feature": name, + "slope": float(result["slope"]), + "training_spearman": float(result["spearman"]), + } + raise ValueError(f"no {target} classifier head passes the frozen training gates") + + +def freeze(calibration: dict) -> dict: + if calibration.get("fractal_features") != []: + raise ValueError("fractal features are forbidden") + fits = calibration["fits"] + prompt = _select(fits, PROMPT_ORDER, "prompt") + late = _select(fits, LATE_ORDER, "late") + return { + "schema_name": "alpha-loss.frozen-classifier-heads", + "schema_version": 1, + "birth_surface": 0.25, + "trace_time": 0.02, + "prompt": prompt, + "late": late, + "gamma_c_role": "independent_guard", + "fractal_features": [], + "heldout_status": "pending", + "horizon_status": "pending", + "radial_status": "pending", + "angular_status": "pending", + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--calibration", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + calibration = json.loads(args.calibration.read_text()) + args.out.write_text(json.dumps(freeze(calibration), indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() diff --git a/run_classifier_candidate.sh b/run_classifier_candidate.sh index 301b0b9..da04406 100755 --- a/run_classifier_candidate.sh +++ b/run_classifier_candidate.sh @@ -2,6 +2,7 @@ set -Eeuo pipefail index=${1:?candidate manifest index required} +: "${FROZEN_HEADS:?}" wave_root=$CAMPAIGN_ROOT/$WAVE line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" @@ -67,6 +68,7 @@ python3 "$CODE_ROOT/evaluate_classifier_proxy.py" \ --topology "$proxy/surfaces/s0p25000/topology.npz" \ --out "$proxy/prompt.json" topology_files=( + "$proxy/surfaces/s0p25000/topology.npz" "$proxy/surfaces/s0p30000/topology.npz" "$proxy/surfaces/s0p42500/topology.npz" "$proxy/surfaces/s0p48750/topology.npz" @@ -97,6 +99,7 @@ python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ --reference-jpar "$REFERENCE_JPAR" \ --prompt "$proxy/prompt.json" \ --reference-prompt "$REFERENCE_PROMPT" \ + --frozen-heads "$FROZEN_HEADS" \ --gamma-c "$gamma_c" \ --reference-gamma-c "$REFERENCE_GAMMA_C" \ --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ diff --git a/test_build_classifier_scbo_response.py b/test_build_classifier_scbo_response.py index 6713058..2488de8 100644 --- a/test_build_classifier_scbo_response.py +++ b/test_build_classifier_scbo_response.py @@ -14,24 +14,28 @@ def test_classifier_response_keeps_late_objective_and_prompt_constraints_separat **common, "classifier": "topology", "shift_escape_volumes": [0.08, 0.07], + "shift_nonideal_volumes": [0.18, 0.17], "wout_sha256": "candidate-hash", } reference_topology = { **common, "classifier": "topology", "shift_escape_volumes": [0.10, 0.09], + "shift_nonideal_volumes": [0.20, 0.19], "wout_sha256": "reference-hash", } jpar = { **common, "classifier": "jpar", "shift_escape_volumes": [0.11, 0.08], + "shift_nonideal_volumes": [0.21, 0.18], "wout_sha256": "candidate-hash", } reference_jpar = { **common, "classifier": "jpar", "shift_escape_volumes": [0.10, 0.09], + "shift_nonideal_volumes": [0.20, 0.19], "wout_sha256": "reference-hash", } prompt = { @@ -61,16 +65,27 @@ def test_classifier_response_keeps_late_objective_and_prompt_constraints_separat reference_jpar, prompt, reference_prompt, + { + "angular_status": "passed", + "fractal_features": [], + "heldout_status": "passed", + "horizon_status": "passed", + "late": {"feature": "late_topology_escape", "slope": 2.0}, + "prompt": {"feature": "prompt_topology_nonideal", "slope": 3.0}, + "radial_status": "passed", + }, 0.004, 0.002, 0.005, ) observation = response["observation"] - assert np.isclose(observation["value"], -0.02) + assert np.isclose(observation["value"], -0.04) np.testing.assert_allclose( observation["constraints"], - [0.01, -0.01, 0.005, -0.005, 0.015, -0.015, 0.015, -0.015, 0.0], + [-0.04, -0.04, 0.055, -0.035, 0.0], ) - assert len(response["metrics"]["constraint_names"]) == 9 + assert len(response["metrics"]["constraint_names"]) == 5 + assert response["metrics"]["late_feature"] == "late_topology_escape" + assert response["metrics"]["prompt_feature"] == "prompt_topology_nonideal" assert response["metrics"]["wout_sha256"] == "candidate-hash" diff --git a/test_calibrate_classifier_proxy.py b/test_calibrate_classifier_proxy.py new file mode 100644 index 0000000..44b395b --- /dev/null +++ b/test_calibrate_classifier_proxy.py @@ -0,0 +1,29 @@ +import numpy as np + +from calibrate_classifier_proxy import grouped_scalar_fit + + +def test_grouped_scalar_fit_requires_rank_sign_and_shift_agreement() -> None: + x = np.array([1.0, 2.0, 3.0, 4.0]) + y = 2.0 * x + se = np.full(4, 0.1) + shifts = np.column_stack((0.9 * x, 1.1 * x)) + result = grouped_scalar_fit(x, shifts, y, se) + assert result["passes"] + assert result["spearman"] == 1.0 + assert result["sign_correct_fraction"] == 1.0 + + shifts[2, 0] *= -1.0 + rejected = grouped_scalar_fit(x, shifts, y, se) + assert not rejected["passes"] + assert rejected["shift_concordant"] == [True, True, False, True] + + +def test_grouped_scalar_fit_rejects_false_safe_predictions() -> None: + x = np.array([-1.0, -2.0, -3.0, 4.0]) + y = np.array([1.0, 2.0, 3.0, 4.0]) + se = np.full(4, 0.1) + shifts = np.column_stack((x, x)) + result = grouped_scalar_fit(x, shifts, y, se) + assert not result["passes"] + assert result["sign_correct_fraction"] < 1.0 diff --git a/test_freeze_classifier_heads.py b/test_freeze_classifier_heads.py new file mode 100644 index 0000000..794c873 --- /dev/null +++ b/test_freeze_classifier_heads.py @@ -0,0 +1,46 @@ +import pytest + +from freeze_classifier_heads import freeze + + +def _fit(passes: bool, slope: float = 2.0) -> dict: + return {"passes": passes, "slope": slope, "spearman": 0.9} + + +def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: + result = freeze( + { + "fractal_features": [], + "fits": { + "prompt_topology_nonideal": _fit(True), + "prompt_jpar_nonideal": _fit(True), + "prompt_unclassified": _fit(True), + "late_topology_escape": _fit(False), + "late_jpar_escape": _fit(False), + "late_topology_nonideal": _fit(True, -3.0), + "late_jpar_nonideal": _fit(True, -3.0), + }, + } + ) + assert result["prompt"]["feature"] == "prompt_topology_nonideal" + assert result["late"]["feature"] == "late_topology_nonideal" + assert result["fractal_features"] == [] + + +def test_freeze_rejects_missing_head_or_fractal_input() -> None: + fits = { + name: _fit(False) + for name in ( + "prompt_topology_nonideal", + "prompt_jpar_nonideal", + "prompt_unclassified", + "late_topology_escape", + "late_jpar_escape", + "late_topology_nonideal", + "late_jpar_nonideal", + ) + } + with pytest.raises(ValueError, match="prompt"): + freeze({"fractal_features": [], "fits": fits}) + with pytest.raises(ValueError, match="fractal"): + freeze({"fractal_features": ["dimension"], "fits": fits}) From 6ae146d1706fa0afd927bcd05e111b27f3e09aa7 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 02:34:47 +0200 Subject: [PATCH 080/112] Require resolved classifier proxy gates --- calibrate_classifier_proxy.py | 180 ++++++++++++++++++++++++++--- freeze_classifier_heads.py | 11 +- test_calibrate_classifier_proxy.py | 30 ++++- test_freeze_classifier_heads.py | 7 +- 4 files changed, 204 insertions(+), 24 deletions(-) diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py index 006b7c0..cb2aa84 100644 --- a/calibrate_classifier_proxy.py +++ b/calibrate_classifier_proxy.py @@ -49,8 +49,10 @@ def _surface_features(path: Path) -> dict[str, np.ndarray]: } -def extract_features(case: Path) -> dict[str, np.ndarray | str]: - paths = [case / "surfaces" / name / "topology.npz" for name in SURFACE_NAMES] +def extract_features( + case: Path, surface_names: tuple[str, ...] = SURFACE_NAMES +) -> dict[str, np.ndarray | str]: + paths = [case / "surfaces" / name / "topology.npz" for name in surface_names] if any(not path.is_file() for path in paths): missing = [str(path) for path in paths if not path.is_file()] raise ValueError(f"incomplete classifier atlas: {missing}") @@ -117,6 +119,18 @@ def grouped_scalar_fit( sign_correct = np.sign(predictions[significant]) == np.sign(y[significant]) false_safe = significant & (y > 0.0) & (predictions <= 0.0) false_improvement = significant & (y >= 0.0) & (predictions < 0.0) + resolved_pairs = [] + correct_pairs = [] + for left in range(len(y)): + for right in range(left + 1, len(y)): + resolution = 2.0 * np.hypot(se[left], se[right]) + if abs(y[left] - y[right]) < resolution: + continue + resolved_pairs.append((left, right)) + correct_pairs.append( + np.sign(predictions[left] - predictions[right]) + == np.sign(y[left] - y[right]) + ) shift_concordant = np.all( (np.sign(shift_delta) == np.sign(x)[:, None]) | (shift_delta == 0.0), axis=1 ) @@ -128,19 +142,94 @@ def grouped_scalar_fit( "sign_correct_fraction": float(np.mean(sign_correct)) if np.any(significant) else None, "false_safe_count": int(np.sum(false_safe)), "false_improvement_count": int(np.sum(false_improvement)), + "resolved_ranking_pairs": [list(pair) for pair in resolved_pairs], + "resolved_ranking_correct_fraction": ( + float(np.mean(correct_pairs)) if correct_pairs else None + ), "shift_concordant": shift_concordant.tolist(), "passes": bool( - np.isfinite(correlation) - and correlation >= 0.70 - and np.all(sign_correct) + np.all(sign_correct) and np.all(shift_concordant) + and not np.any(false_safe) + and (not correct_pairs or np.all(correct_pairs)) ), } -def calibrate(atlas_root: Path, reference: Path, labels: Path) -> dict: - label_rows, label_document = _label_rows(labels) - reference_features = extract_features(reference) +def radial_convergence(levels: dict[str, np.ndarray]) -> dict: + order = ("coarse", "medium", "fine") + if any(level not in levels for level in order): + raise ValueError("radial convergence needs coarse, medium, and fine levels") + arrays = [np.asarray(levels[level], dtype=float) for level in order] + if any(array.shape != arrays[0].shape for array in arrays): + raise ValueError("radial feature arrays differ") + relative_changes = [] + for left, right in zip(arrays[:-1], arrays[1:], strict=True): + relative_changes.append( + np.abs(right - left) / np.maximum(np.abs(left), 1.0e-12) + ) + deltas = [array[1:] - array[0] for array in arrays] + sign_concordant = np.all( + np.stack([np.sign(delta) == np.sign(deltas[-1]) for delta in deltas]), + axis=0, + ) + correlations = [] + for delta in deltas[:-1]: + for shift in range(delta.shape[1]): + correlations.append( + float(spearmanr(delta[:, shift], deltas[-1][:, shift]).statistic) + ) + return { + "maximum_relative_change": float(np.max(relative_changes)), + "ordering_spearman": correlations, + "sign_concordant": sign_concordant.tolist(), + "passes": bool( + np.max(relative_changes) <= 0.05 + and np.all(sign_concordant) + and np.all(np.isfinite(correlations)) + and np.min(correlations) >= 0.90 + ), + } + + +def _radial_levels( + level_surfaces: dict[str, tuple[str, ...]] | None, +) -> dict[str, tuple[str, ...]]: + if level_surfaces is None: + level_surfaces = { + "coarse": ("s0p25000", "s0p30000", "s0p55000", "s0p80000"), + "medium": ( + "s0p25000", + "s0p30000", + "s0p42500", + "s0p55000", + "s0p80000", + ), + "fine": SURFACE_NAMES, + } + if set(level_surfaces) != {"coarse", "medium", "fine"}: + raise ValueError("radial levels must be coarse, medium, and fine") + if any(not surfaces or surfaces[0] != "s0p25000" for surfaces in level_surfaces.values()): + raise ValueError("every radial level must start at birth surface s = 0.25") + if not ( + set(level_surfaces["coarse"]) < set(level_surfaces["medium"]) + and set(level_surfaces["medium"]) < set(level_surfaces["fine"]) + ): + raise ValueError("radial levels must be strictly nested") + return level_surfaces + + +def _collect_calibration( + atlas_root: Path, + reference: Path, + label_rows: dict[str, dict], + level_surfaces: dict[str, tuple[str, ...]], +) -> tuple[list[str], dict, dict, dict]: + reference_by_level = { + level: extract_features(reference, surfaces) + for level, surfaces in level_surfaces.items() + } + reference_features = reference_by_level["fine"] cases = sorted(label_rows, key=int) changes: dict[str, list[np.ndarray]] = { name: [] for name in (*PROMPT_FEATURES, *LATE_FEATURES) @@ -149,23 +238,62 @@ def calibrate(atlas_root: Path, reference: Path, labels: Path) -> dict: prompt_se = [] late = [] late_se = [] + radial_values = { + name: { + level: [np.asarray(reference_by_level[level][name], dtype=float)] + for level in level_surfaces + } + for name in LATE_FEATURES + } for candidate in cases: - features = extract_features(atlas_root / f"candidate{int(candidate):03d}") + candidate_root = atlas_root / f"candidate{int(candidate):03d}" + candidate_by_level = { + level: extract_features(candidate_root, surfaces) + for level, surfaces in level_surfaces.items() + } + features = candidate_by_level["fine"] if features["wout_sha256"] != label_rows[candidate]["wout_sha256"]: raise ValueError(f"candidate {candidate} equilibrium differs from labels") if features["simple_sha256"] != reference_features["simple_sha256"]: raise ValueError(f"candidate {candidate} uses another classifier executable") for name in changes: changes[name].append(_paired_delta(features, reference_features, name)) + for name in LATE_FEATURES: + for level in level_surfaces: + radial_values[name][level].append( + np.asarray(candidate_by_level[level][name], dtype=float) + ) aggregate = label_rows[candidate]["aggregate"] prompt.append(float(aggregate["prompt"]["change"])) prompt_se.append(float(aggregate["prompt"]["paired_se"])) late.append(float(aggregate["late"]["change"])) late_se.append(float(aggregate["late"]["paired_se"])) + labels = { + "prompt_change": prompt, + "prompt_paired_se": prompt_se, + "late_change": late, + "late_paired_se": late_se, + } + return cases, changes, radial_values, labels + + +def calibrate( + atlas_root: Path, + reference: Path, + labels: Path, + level_surfaces: dict[str, tuple[str, ...]] | None = None, +) -> dict: + label_rows, label_document = _label_rows(labels) + levels = _radial_levels(level_surfaces) + cases, changes, radial_values, label_values = _collect_calibration( + atlas_root, reference, label_rows, levels + ) fits = {} for name, target, uncertainty in ( - *((name, prompt, prompt_se) for name in PROMPT_FEATURES), - *((name, late, late_se) for name in LATE_FEATURES), + *((name, label_values["prompt_change"], label_values["prompt_paired_se"]) + for name in PROMPT_FEATURES), + *((name, label_values["late_change"], label_values["late_paired_se"]) + for name in LATE_FEATURES), ): shift_delta = np.asarray(changes[name]) fits[name] = grouped_scalar_fit( @@ -174,6 +302,13 @@ def calibrate(atlas_root: Path, reference: Path, labels: Path) -> dict: np.asarray(target), np.asarray(uncertainty), ) + if name in LATE_FEATURES: + fits[name]["radial"] = radial_convergence( + { + level: np.asarray(values) + for level, values in radial_values[name].items() + } + ) topology_jpar_identical = all( np.array_equal(changes[topology], changes[jpar]) for topology, jpar in ( @@ -186,16 +321,14 @@ def calibrate(atlas_root: Path, reference: Path, labels: Path) -> dict: "schema_name": "alpha-loss.classifier-proxy-calibration", "schema_version": 1, "birth_surface": label_document["birth_surface"], + "radial_levels": { + level: list(surfaces) for level, surfaces in levels.items() + }, "cases": cases, "features": { name: np.asarray(values).tolist() for name, values in changes.items() }, - "labels": { - "prompt_change": prompt, - "prompt_paired_se": prompt_se, - "late_change": late, - "late_paired_se": late_se, - }, + "labels": label_values, "fits": fits, "topology_jpar_identical": topology_jpar_identical, "fractal_features": [], @@ -232,6 +365,7 @@ def parser() -> argparse.ArgumentParser: calibration.add_argument("--atlas-root", type=Path, required=True) calibration.add_argument("--reference", type=Path, required=True) calibration.add_argument("--labels", type=Path, required=True) + calibration.add_argument("--radial-levels", type=Path) calibration.add_argument("--out", type=Path, required=True) prediction = commands.add_parser("predict") prediction.add_argument("--frozen-heads", type=Path, required=True) @@ -244,8 +378,18 @@ def parser() -> argparse.ArgumentParser: def main() -> None: args = parser().parse_args() if args.command == "fit": + level_surfaces = None + if args.radial_levels: + document = json.loads(args.radial_levels.read_text()) + level_surfaces = { + level: tuple(str(surface) for surface in surfaces) + for level, surfaces in document.items() + } result = calibrate( - args.atlas_root.resolve(), args.reference.resolve(), args.labels.resolve() + args.atlas_root.resolve(), + args.reference.resolve(), + args.labels.resolve(), + level_surfaces, ) else: frozen = json.loads(args.frozen_heads.read_text()) diff --git a/freeze_classifier_heads.py b/freeze_classifier_heads.py index 932a7a7..a4b58e9 100644 --- a/freeze_classifier_heads.py +++ b/freeze_classifier_heads.py @@ -19,10 +19,13 @@ ) -def _select(fits: dict, order: tuple[str, ...], target: str) -> dict: +def _select( + fits: dict, order: tuple[str, ...], target: str, require_radial: bool = False +) -> dict: for name in order: result = fits[name] - if result["passes"]: + radial_passes = not require_radial or result.get("radial", {}).get("passes") + if result["passes"] and radial_passes: return { "feature": name, "slope": float(result["slope"]), @@ -36,7 +39,7 @@ def freeze(calibration: dict) -> dict: raise ValueError("fractal features are forbidden") fits = calibration["fits"] prompt = _select(fits, PROMPT_ORDER, "prompt") - late = _select(fits, LATE_ORDER, "late") + late = _select(fits, LATE_ORDER, "late", require_radial=True) return { "schema_name": "alpha-loss.frozen-classifier-heads", "schema_version": 1, @@ -48,7 +51,7 @@ def freeze(calibration: dict) -> dict: "fractal_features": [], "heldout_status": "pending", "horizon_status": "pending", - "radial_status": "pending", + "radial_status": "passed", "angular_status": "pending", } diff --git a/test_calibrate_classifier_proxy.py b/test_calibrate_classifier_proxy.py index 44b395b..48d99da 100644 --- a/test_calibrate_classifier_proxy.py +++ b/test_calibrate_classifier_proxy.py @@ -1,6 +1,6 @@ import numpy as np -from calibrate_classifier_proxy import grouped_scalar_fit +from calibrate_classifier_proxy import grouped_scalar_fit, radial_convergence def test_grouped_scalar_fit_requires_rank_sign_and_shift_agreement() -> None: @@ -12,6 +12,7 @@ def test_grouped_scalar_fit_requires_rank_sign_and_shift_agreement() -> None: assert result["passes"] assert result["spearman"] == 1.0 assert result["sign_correct_fraction"] == 1.0 + assert result["resolved_ranking_correct_fraction"] == 1.0 shifts[2, 0] *= -1.0 rejected = grouped_scalar_fit(x, shifts, y, se) @@ -27,3 +28,30 @@ def test_grouped_scalar_fit_rejects_false_safe_predictions() -> None: result = grouped_scalar_fit(x, shifts, y, se) assert not result["passes"] assert result["sign_correct_fraction"] < 1.0 + + +def test_grouped_scalar_fit_does_not_rank_unresolved_ties() -> None: + x = np.array([1.0, 4.0, 2.0, 3.0]) + y = np.array([1.00, 1.01, 0.99, 1.02]) + se = np.full(4, 0.1) + shifts = np.column_stack((x, x)) + result = grouped_scalar_fit(x, shifts, y, se) + assert result["passes"] + assert result["resolved_ranking_pairs"] == [] + assert result["resolved_ranking_correct_fraction"] is None + + +def test_radial_convergence_requires_value_sign_and_order_stability() -> None: + fine = np.array( + [[1.0, 1.1], [0.9, 1.0], [0.8, 0.9], [0.7, 0.8], [0.6, 0.7]] + ) + result = radial_convergence( + {"coarse": 1.02 * fine, "medium": 1.01 * fine, "fine": fine} + ) + assert result["passes"] + bad = fine.copy() + bad[2, 0] = 1.2 + rejected = radial_convergence( + {"coarse": 1.02 * fine, "medium": bad, "fine": fine} + ) + assert not rejected["passes"] diff --git a/test_freeze_classifier_heads.py b/test_freeze_classifier_heads.py index 794c873..ca137a9 100644 --- a/test_freeze_classifier_heads.py +++ b/test_freeze_classifier_heads.py @@ -4,7 +4,12 @@ def _fit(passes: bool, slope: float = 2.0) -> dict: - return {"passes": passes, "slope": slope, "spearman": 0.9} + return { + "passes": passes, + "slope": slope, + "spearman": 0.9, + "radial": {"passes": True}, + } def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: From 16fafcca9300dfe7851eaa4bf4094e3922b4cf9a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 03:10:32 +0200 Subject: [PATCH 081/112] Support separate refinement designs --- build_spatial_manifest.py | 5 +++-- test_build_spatial_manifest.py | 27 +++++++++++++++++++++++++++ 2 files changed, 30 insertions(+), 2 deletions(-) diff --git a/build_spatial_manifest.py b/build_spatial_manifest.py index cf6a0ae..aa80cca 100755 --- a/build_spatial_manifest.py +++ b/build_spatial_manifest.py @@ -10,8 +10,9 @@ def build_manifest(atlas_root: Path) -> str: lines = [] - for manifest_path in sorted(atlas_root.glob("*/design/manifest.json")): + for manifest_path in sorted(atlas_root.glob("*/design*/manifest.json")): configuration = manifest_path.parent.parent.name + design_directory = manifest_path.parent.name manifest = json.loads(manifest_path.read_text()) wout = manifest_path.parent.parent / "wout.nc" if file_sha256(wout) != manifest["wout_sha256"]: @@ -20,7 +21,7 @@ def build_manifest(atlas_root: Path) -> str: case = f"{configuration}-{record['name']}" values = ( case, - f"{configuration}/design/{record['name']}", + f"{configuration}/{design_directory}/{record['name']}", record["design_sha256"], record["start_sha256"], f"{configuration}/wout.nc", diff --git a/test_build_spatial_manifest.py b/test_build_spatial_manifest.py index b90e6b0..b9c2ee5 100644 --- a/test_build_spatial_manifest.py +++ b/test_build_spatial_manifest.py @@ -28,3 +28,30 @@ def test_build_manifest_includes_wout_and_surface_hashes(tmp_path: Path) -> None assert fields[0] == "alpes-s0p30000" assert fields[4] == "alpes/wout.nc" assert fields[6] == "alpes/surfaces/s0p30000" + + +def test_build_manifest_includes_separate_refinement_designs(tmp_path: Path) -> None: + case = tmp_path / "candidate074" + wout = case / "wout.nc" + wout.parent.mkdir() + wout.write_bytes(b"equilibrium") + for directory, name in (("design", "s0p25000"), ("design_s0p67500", "s0p67500")): + design = case / directory + surface = design / name + surface.mkdir(parents=True) + (surface / "design.npz").write_bytes(name.encode()) + (surface / "start.dat").write_bytes(b"starts") + manifest = { + "wout_sha256": file_sha256(wout), + "records": [ + { + "name": name, + "design_sha256": file_sha256(surface / "design.npz"), + "start_sha256": file_sha256(surface / "start.dat"), + } + ], + } + (design / "manifest.json").write_text(json.dumps(manifest)) + lines = build_manifest(tmp_path).splitlines() + assert len(lines) == 2 + assert lines[1].split("\t")[1] == "candidate074/design_s0p67500/s0p67500" From 51c0cd4f2d7e5aa2c762fb1f6f8fa41a202be5be Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 04:01:45 +0200 Subject: [PATCH 082/112] Freeze classifier radial grids --- calibrate_classifier_proxy.py | 13 +++++++++++-- freeze_classifier_heads.py | 9 +++++++++ test_calibrate_classifier_proxy.py | 29 ++++++++++++++++++++++++++++- test_freeze_classifier_heads.py | 17 ++++++++++++++++- 4 files changed, 64 insertions(+), 4 deletions(-) diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py index cb2aa84..9a0fc7e 100644 --- a/calibrate_classifier_proxy.py +++ b/calibrate_classifier_proxy.py @@ -338,8 +338,17 @@ def calibrate( def predict_case(frozen: dict, candidate: Path, reference: Path) -> dict: if frozen.get("fractal_features") != []: raise ValueError("fractal features are forbidden") - candidate_features = extract_features(candidate) - reference_features = extract_features(reference) + radial_surfaces = frozen.get("radial_surfaces") + if ( + not isinstance(radial_surfaces, list) + or len(radial_surfaces) < 2 + or radial_surfaces[0] != "s0p25000" + or len(set(radial_surfaces)) != len(radial_surfaces) + ): + raise ValueError("frozen heads do not define a valid radial grid") + surfaces = tuple(radial_surfaces) + candidate_features = extract_features(candidate, surfaces) + reference_features = extract_features(reference, surfaces) predictions = {} feature_deltas = {} for target in ("prompt", "late"): diff --git a/freeze_classifier_heads.py b/freeze_classifier_heads.py index a4b58e9..068f9f7 100644 --- a/freeze_classifier_heads.py +++ b/freeze_classifier_heads.py @@ -37,6 +37,14 @@ def _select( def freeze(calibration: dict) -> dict: if calibration.get("fractal_features") != []: raise ValueError("fractal features are forbidden") + radial_surfaces = calibration.get("radial_levels", {}).get("fine") + if ( + not isinstance(radial_surfaces, list) + or len(radial_surfaces) < 2 + or radial_surfaces[0] != "s0p25000" + or len(set(radial_surfaces)) != len(radial_surfaces) + ): + raise ValueError("calibration must define the converged fine radial grid") fits = calibration["fits"] prompt = _select(fits, PROMPT_ORDER, "prompt") late = _select(fits, LATE_ORDER, "late", require_radial=True) @@ -47,6 +55,7 @@ def freeze(calibration: dict) -> dict: "trace_time": 0.02, "prompt": prompt, "late": late, + "radial_surfaces": radial_surfaces, "gamma_c_role": "independent_guard", "fractal_features": [], "heldout_status": "pending", diff --git a/test_calibrate_classifier_proxy.py b/test_calibrate_classifier_proxy.py index 48d99da..646e0ba 100644 --- a/test_calibrate_classifier_proxy.py +++ b/test_calibrate_classifier_proxy.py @@ -1,6 +1,9 @@ +from pathlib import Path + import numpy as np -from calibrate_classifier_proxy import grouped_scalar_fit, radial_convergence +import calibrate_classifier_proxy +from calibrate_classifier_proxy import grouped_scalar_fit, predict_case, radial_convergence def test_grouped_scalar_fit_requires_rank_sign_and_shift_agreement() -> None: @@ -55,3 +58,27 @@ def test_radial_convergence_requires_value_sign_and_order_stability() -> None: {"coarse": 1.02 * fine, "medium": bad, "fine": fine} ) assert not rejected["passes"] + + +def test_prediction_uses_the_frozen_radial_grid(monkeypatch) -> None: + calls = [] + + def fake_extract(path: Path, surfaces: tuple[str, ...]) -> dict: + calls.append((path, surfaces)) + return { + "prompt_topology_nonideal": np.array([0.2, 0.3]), + "late_topology_escape": np.array([0.4, 0.5]), + "wout_sha256": "candidate" if path.name == "candidate" else "reference", + } + + monkeypatch.setattr(calibrate_classifier_proxy, "extract_features", fake_extract) + frozen = { + "fractal_features": [], + "radial_surfaces": ["s0p25000", "s0p45625", "s0p80000"], + "prompt": {"feature": "prompt_topology_nonideal", "slope": 2.0}, + "late": {"feature": "late_topology_escape", "slope": -3.0}, + } + result = predict_case(frozen, Path("candidate"), Path("reference")) + expected = ("s0p25000", "s0p45625", "s0p80000") + assert calls == [(Path("candidate"), expected), (Path("reference"), expected)] + assert result["fractal_features"] == [] diff --git a/test_freeze_classifier_heads.py b/test_freeze_classifier_heads.py index ca137a9..bd0639f 100644 --- a/test_freeze_classifier_heads.py +++ b/test_freeze_classifier_heads.py @@ -16,6 +16,9 @@ def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: result = freeze( { "fractal_features": [], + "radial_levels": { + "fine": ["s0p25000", "s0p30000", "s0p45625", "s0p80000"] + }, "fits": { "prompt_topology_nonideal": _fit(True), "prompt_jpar_nonideal": _fit(True), @@ -30,6 +33,12 @@ def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: assert result["prompt"]["feature"] == "prompt_topology_nonideal" assert result["late"]["feature"] == "late_topology_nonideal" assert result["fractal_features"] == [] + assert result["radial_surfaces"] == [ + "s0p25000", + "s0p30000", + "s0p45625", + "s0p80000", + ] def test_freeze_rejects_missing_head_or_fractal_input() -> None: @@ -46,6 +55,12 @@ def test_freeze_rejects_missing_head_or_fractal_input() -> None: ) } with pytest.raises(ValueError, match="prompt"): - freeze({"fractal_features": [], "fits": fits}) + freeze( + { + "fractal_features": [], + "radial_levels": {"fine": ["s0p25000", "s0p80000"]}, + "fits": fits, + } + ) with pytest.raises(ValueError, match="fractal"): freeze({"fractal_features": ["dimension"], "fits": fits}) From 1914f11d4d5b94e37c872bcc03b5636c3b74d830 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 04:09:43 +0200 Subject: [PATCH 083/112] Gate held-out classifier predictions --- test_validate_classifier_heads.py | 68 ++++++++++++++++ validate_classifier_heads.py | 125 ++++++++++++++++++++++++++++++ 2 files changed, 193 insertions(+) create mode 100644 test_validate_classifier_heads.py create mode 100644 validate_classifier_heads.py diff --git a/test_validate_classifier_heads.py b/test_validate_classifier_heads.py new file mode 100644 index 0000000..bb8c989 --- /dev/null +++ b/test_validate_classifier_heads.py @@ -0,0 +1,68 @@ +import numpy as np + +from validate_classifier_heads import validate_predictions + + +def _labels() -> dict: + return { + "birth_surface": 0.25, + "candidates": { + "74": { + "wout_sha256": "w74", + "aggregate": { + "prompt": {"change": 0.078, "paired_se": 0.007}, + "late": {"change": -0.075, "paired_se": 0.007}, + }, + }, + "83": { + "wout_sha256": "w83", + "aggregate": { + "prompt": {"change": 0.040, "paired_se": 0.007}, + "late": {"change": -0.032, "paired_se": 0.007}, + }, + }, + "88": { + "wout_sha256": "w88", + "aggregate": { + "prompt": {"change": 0.033, "paired_se": 0.007}, + "late": {"change": -0.035, "paired_se": 0.007}, + }, + }, + }, + } + + +def _predictions() -> dict: + return { + "74": { + "wout_sha256": "w74", + "predictions": {"prompt": [0.08, 0.07], "late": [-0.08, -0.07]}, + "fractal_features": [], + }, + "83": { + "wout_sha256": "w83", + "predictions": {"prompt": [0.04, 0.04], "late": [-0.03, -0.03]}, + "fractal_features": [], + }, + "88": { + "wout_sha256": "w88", + "predictions": {"prompt": [0.03, 0.03], "late": [-0.04, -0.04]}, + "fractal_features": [], + }, + } + + +def test_heldout_gate_passes_shiftwise_sign_and_resolved_ordering() -> None: + result = validate_predictions(_labels(), _predictions()) + assert result["passes"] + assert result["prompt"]["passes"] + assert result["late"]["passes"] + assert np.allclose(result["late"]["ordering_spearman"], [1.0, 1.0]) + + +def test_heldout_gate_rejects_a_false_safe_shift() -> None: + predictions = _predictions() + predictions["74"]["predictions"]["prompt"][1] = -0.01 + result = validate_predictions(_labels(), predictions) + assert not result["passes"] + assert result["prompt"]["false_safe"] == [[False, True], [False, False], [False, False]] diff --git a/validate_classifier_heads.py b/validate_classifier_heads.py new file mode 100644 index 0000000..05a9a13 --- /dev/null +++ b/validate_classifier_heads.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np +from scipy.stats import spearmanr + + +def _target_gate(target: str, rows: list[dict], predictions: np.ndarray) -> dict: + changes = np.asarray([row["aggregate"][target]["change"] for row in rows]) + errors = np.asarray([row["aggregate"][target]["paired_se"] for row in rows]) + significant = np.abs(changes) >= 2.0 * errors + sign_correct = np.ones_like(predictions, dtype=bool) + sign_correct[significant] = ( + np.sign(predictions[significant]) == np.sign(changes[significant, None]) + ) + false_safe = significant[:, None] & (changes[:, None] > 0.0) & (predictions <= 0.0) + resolved_pairs = [] + correct_pairs = [] + for left in range(len(rows)): + for right in range(left + 1, len(rows)): + if abs(changes[left] - changes[right]) < 2.0 * np.hypot( + errors[left], errors[right] + ): + continue + resolved_pairs.append([left, right]) + correct_pairs.append( + ( + np.sign(predictions[left] - predictions[right]) + == np.sign(changes[left] - changes[right]) + ).tolist() + ) + correlations = [ + float(spearmanr(predictions[:, shift], changes).statistic) + for shift in range(predictions.shape[1]) + ] + return { + "changes": changes.tolist(), + "paired_se": errors.tolist(), + "predictions": predictions.tolist(), + "sign_correct": sign_correct.tolist(), + "false_safe": false_safe.tolist(), + "resolved_ranking_pairs": resolved_pairs, + "resolved_ranking_correct": correct_pairs, + "ordering_spearman": correlations, + "passes": bool( + np.all(sign_correct) + and not np.any(false_safe) + and (not correct_pairs or np.all(correct_pairs)) + ), + } + + +def validate_predictions(labels: dict, predictions: dict[str, dict]) -> dict: + if float(labels["birth_surface"]) != 0.25: + raise ValueError("held-out labels must use birth surface s = 0.25") + if set(labels["candidates"]) != set(predictions): + raise ValueError("held-out label and prediction candidates differ") + candidates = sorted(predictions, key=int) + rows = [labels["candidates"][candidate] for candidate in candidates] + arrays = {"prompt": [], "late": []} + for candidate, row in zip(candidates, rows, strict=True): + prediction = predictions[candidate] + if prediction.get("fractal_features") != []: + raise ValueError("fractal features are forbidden") + if prediction["wout_sha256"] != row["wout_sha256"]: + raise ValueError(f"candidate {candidate} equilibrium differs from labels") + for target in arrays: + values = np.asarray(prediction["predictions"][target], dtype=float) + if values.shape != (2,) or not np.all(np.isfinite(values)): + raise ValueError(f"candidate {candidate} {target} prediction is invalid") + arrays[target].append(values) + gates = { + target: _target_gate(target, rows, np.asarray(values)) + for target, values in arrays.items() + } + return { + "schema_name": "alpha-loss.classifier-proxy-heldout-validation", + "schema_version": 1, + "candidates": candidates, + **gates, + "passes": bool(all(gate["passes"] for gate in gates.values())), + "fractal_features": [], + } + + +def _load_predictions(values: list[str]) -> dict[str, dict]: + result = {} + for value in values: + candidate, separator, path = value.partition("=") + if not separator or not candidate or candidate in result: + raise ValueError("predictions must be unique CANDIDATE=PATH values") + result[candidate] = json.loads(Path(path).read_text()) + return result + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--frozen-heads", type=Path, required=True) + root.add_argument("--labels", type=Path, required=True) + root.add_argument("--prediction", action="append", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--frozen-out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + frozen = json.loads(args.frozen_heads.read_text()) + if frozen.get("fractal_features") != []: + raise ValueError("fractal features are forbidden") + result = validate_predictions( + json.loads(args.labels.read_text()), _load_predictions(args.prediction) + ) + frozen["heldout_status"] = "passed" if result["passes"] else "failed" + frozen["heldout_validation"] = str(args.out.resolve()) + args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") + args.frozen_out.write_text(json.dumps(frozen, indent=2, sort_keys=True) + "\n") + + +if __name__ == "__main__": + main() From 8d2a846175a9455deb3d9f3704b3683e702f224c Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 04:51:24 +0200 Subject: [PATCH 084/112] Compare successive radial refinements --- calibrate_classifier_proxy.py | 6 +++--- test_calibrate_classifier_proxy.py | 18 ++++++++++++++++++ 2 files changed, 21 insertions(+), 3 deletions(-) diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py index 9a0fc7e..43b51f8 100644 --- a/calibrate_classifier_proxy.py +++ b/calibrate_classifier_proxy.py @@ -174,10 +174,10 @@ def radial_convergence(levels: dict[str, np.ndarray]) -> dict: axis=0, ) correlations = [] - for delta in deltas[:-1]: - for shift in range(delta.shape[1]): + for left, right in zip(deltas[:-1], deltas[1:], strict=True): + for shift in range(left.shape[1]): correlations.append( - float(spearmanr(delta[:, shift], deltas[-1][:, shift]).statistic) + float(spearmanr(left[:, shift], right[:, shift]).statistic) ) return { "maximum_relative_change": float(np.max(relative_changes)), diff --git a/test_calibrate_classifier_proxy.py b/test_calibrate_classifier_proxy.py index 646e0ba..c4fd887 100644 --- a/test_calibrate_classifier_proxy.py +++ b/test_calibrate_classifier_proxy.py @@ -60,6 +60,24 @@ def test_radial_convergence_requires_value_sign_and_order_stability() -> None: assert not rejected["passes"] +def test_radial_convergence_compares_successive_orderings() -> None: + rankings = ( + np.array([4, 3, 1, 3, 3, 0, 1]), + np.array([4, 1, 0, 3, 4, 0, 0]), + np.array([3, 0, 0, 2, 4, 0, 0]), + ) + levels = {} + for name, ranking in zip(("coarse", "medium", "fine"), rankings, strict=True): + values = np.concatenate(([100.0], 100.0 + 1.0e-3 * (ranking + 10))) + levels[name] = np.column_stack((values, values)) + result = radial_convergence(levels) + assert result["passes"] + assert np.allclose( + result["ordering_spearman"], + [0.9019607843137254, 0.9019607843137254, 0.9290701563922508, 0.9290701563922508], + ) + + def test_prediction_uses_the_frozen_radial_grid(monkeypatch) -> None: calls = [] From 28bcad8f2edf2d19e195b5a45667ee6f560d7537 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 05:15:23 +0200 Subject: [PATCH 085/112] Bind workers to exact classifier grids --- calibrate_classifier_proxy.py | 26 +++++++++++++++++++++++--- freeze_classifier_heads.py | 11 +++++++++++ run_classifier_candidate.sh | 21 +++++++++++++-------- test_freeze_classifier_heads.py | 3 +++ 4 files changed, 50 insertions(+), 11 deletions(-) diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py index 43b51f8..f016ba9 100644 --- a/calibrate_classifier_proxy.py +++ b/calibrate_classifier_proxy.py @@ -67,6 +67,7 @@ def extract_features( "late_jpar_nonideal": jpar.shift_nonideal_volumes, "simple_sha256": str(atlas["simple_sha256"]), "wout_sha256": str(atlas["wout_sha256"]), + "surface_values": np.asarray(atlas["surfaces"], dtype=float), } for name in (*PROMPT_FEATURES, *LATE_FEATURES): values = np.asarray(features[name], dtype=float) @@ -224,7 +225,7 @@ def _collect_calibration( reference: Path, label_rows: dict[str, dict], level_surfaces: dict[str, tuple[str, ...]], -) -> tuple[list[str], dict, dict, dict]: +) -> tuple[list[str], dict, dict, dict, list[float]]: reference_by_level = { level: extract_features(reference, surfaces) for level, surfaces in level_surfaces.items() @@ -252,6 +253,12 @@ def _collect_calibration( for level, surfaces in level_surfaces.items() } features = candidate_by_level["fine"] + for level in level_surfaces: + if not np.array_equal( + candidate_by_level[level]["surface_values"], + reference_by_level[level]["surface_values"], + ): + raise ValueError(f"candidate {candidate} radial grid differs") if features["wout_sha256"] != label_rows[candidate]["wout_sha256"]: raise ValueError(f"candidate {candidate} equilibrium differs from labels") if features["simple_sha256"] != reference_features["simple_sha256"]: @@ -274,7 +281,13 @@ def _collect_calibration( "late_change": late, "late_paired_se": late_se, } - return cases, changes, radial_values, labels + return ( + cases, + changes, + radial_values, + labels, + np.asarray(reference_features["surface_values"], dtype=float).tolist(), + ) def calibrate( @@ -285,7 +298,13 @@ def calibrate( ) -> dict: label_rows, label_document = _label_rows(labels) levels = _radial_levels(level_surfaces) - cases, changes, radial_values, label_values = _collect_calibration( + ( + cases, + changes, + radial_values, + label_values, + radial_surface_values, + ) = _collect_calibration( atlas_root, reference, label_rows, levels ) fits = {} @@ -324,6 +343,7 @@ def calibrate( "radial_levels": { level: list(surfaces) for level, surfaces in levels.items() }, + "radial_surface_values": radial_surface_values, "cases": cases, "features": { name: np.asarray(values).tolist() for name, values in changes.items() diff --git a/freeze_classifier_heads.py b/freeze_classifier_heads.py index 068f9f7..12f0cf1 100644 --- a/freeze_classifier_heads.py +++ b/freeze_classifier_heads.py @@ -38,11 +38,21 @@ def freeze(calibration: dict) -> dict: if calibration.get("fractal_features") != []: raise ValueError("fractal features are forbidden") radial_surfaces = calibration.get("radial_levels", {}).get("fine") + radial_surface_values = calibration.get("radial_surface_values") if ( not isinstance(radial_surfaces, list) or len(radial_surfaces) < 2 or radial_surfaces[0] != "s0p25000" or len(set(radial_surfaces)) != len(radial_surfaces) + or not isinstance(radial_surface_values, list) + or len(radial_surface_values) != len(radial_surfaces) + or radial_surface_values[0] != 0.25 + or any( + right <= left + for left, right in zip( + radial_surface_values[:-1], radial_surface_values[1:], strict=True + ) + ) ): raise ValueError("calibration must define the converged fine radial grid") fits = calibration["fits"] @@ -56,6 +66,7 @@ def freeze(calibration: dict) -> dict: "prompt": prompt, "late": late, "radial_surfaces": radial_surfaces, + "radial_surface_values": radial_surface_values, "gamma_c_role": "independent_guard", "fractal_features": [], "heldout_status": "pending", diff --git a/run_classifier_candidate.sh b/run_classifier_candidate.sh index da04406..8401f59 100755 --- a/run_classifier_candidate.sh +++ b/run_classifier_candidate.sh @@ -41,18 +41,26 @@ fi wout=$case_root/wout_${case_name}.nc proxy=$case_root/classifier_proxy +mapfile -t surface_names < <( + python3 -c 'import json,sys; print("\n".join(json.load(open(sys.argv[1]))["radial_surfaces"]))' "$FROZEN_HEADS" +) +mapfile -t surface_values < <( + python3 -c 'import json,sys; print("\n".join(map(str,json.load(open(sys.argv[1]))["radial_surface_values"])))' "$FROZEN_HEADS" +) +test "${#surface_names[@]}" -eq "${#surface_values[@]}" +test "${surface_names[0]}" = s0p25000 if ! test -d "$proxy/design"; then python3 "$CODE_ROOT/generate_spatial_grid.py" \ --wout "$wout" \ --out "$proxy/design" \ - --surfaces 0.25 0.30 0.425 0.4875 0.55 0.80 \ + --surfaces "${surface_values[@]}" \ --ntheta 16 \ --nzeta 16 \ --nmu 9 fi export OMP_NUM_THREADS=$ALLOCATED_CPUS -for surface in s0p25000 s0p30000 s0p42500 s0p48750 s0p55000 s0p80000; do +for surface in "${surface_names[@]}"; do if ! test -f "$proxy/surfaces/$surface/topology.npz"; then python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ --wout "$wout" \ @@ -68,13 +76,10 @@ python3 "$CODE_ROOT/evaluate_classifier_proxy.py" \ --topology "$proxy/surfaces/s0p25000/topology.npz" \ --out "$proxy/prompt.json" topology_files=( - "$proxy/surfaces/s0p25000/topology.npz" - "$proxy/surfaces/s0p30000/topology.npz" - "$proxy/surfaces/s0p42500/topology.npz" - "$proxy/surfaces/s0p48750/topology.npz" - "$proxy/surfaces/s0p55000/topology.npz" - "$proxy/surfaces/s0p80000/topology.npz" ) +for surface in "${surface_names[@]}"; do + topology_files+=("$proxy/surfaces/$surface/topology.npz") +done python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ --topology "${topology_files[@]}" \ --classifier topology \ diff --git a/test_freeze_classifier_heads.py b/test_freeze_classifier_heads.py index bd0639f..873fa7c 100644 --- a/test_freeze_classifier_heads.py +++ b/test_freeze_classifier_heads.py @@ -19,6 +19,7 @@ def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: "radial_levels": { "fine": ["s0p25000", "s0p30000", "s0p45625", "s0p80000"] }, + "radial_surface_values": [0.25, 0.3, 0.45625, 0.8], "fits": { "prompt_topology_nonideal": _fit(True), "prompt_jpar_nonideal": _fit(True), @@ -39,6 +40,7 @@ def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: "s0p45625", "s0p80000", ] + assert result["radial_surface_values"] == [0.25, 0.3, 0.45625, 0.8] def test_freeze_rejects_missing_head_or_fractal_input() -> None: @@ -59,6 +61,7 @@ def test_freeze_rejects_missing_head_or_fractal_input() -> None: { "fractal_features": [], "radial_levels": {"fine": ["s0p25000", "s0p80000"]}, + "radial_surface_values": [0.25, 0.8], "fits": fits, } ) From f501ecd4dc27eebd3fbd92b5a50292bc12ff9ee8 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 10:25:15 +0200 Subject: [PATCH 086/112] Add fixed outer-shell optimization proxy --- build_shell_scbo_response.py | 185 ++++++++++++++++ convert_boozer_chartmap.py | 17 ++ convert_spatial_reference.py | 21 ++ evaluate_spatial_atlas.py | 19 +- generate_spatial_grid.py | 4 + run_shell_candidate.sh | 109 ++++++++++ spatial_atlas.py | 33 +++ spatial_grid.py | 344 ++++++++++++++++++++++++++++-- test_build_shell_scbo_response.py | 67 ++++++ test_plot_spatial_evolution.py | 4 + test_run_classifier_candidate.py | 3 +- test_run_shell_candidate.py | 16 ++ test_spatial_atlas.py | 29 ++- test_spatial_grid.py | 56 +++++ 14 files changed, 892 insertions(+), 15 deletions(-) create mode 100644 build_shell_scbo_response.py create mode 100644 convert_boozer_chartmap.py create mode 100644 convert_spatial_reference.py create mode 100755 run_shell_candidate.sh create mode 100644 test_build_shell_scbo_response.py create mode 100644 test_run_shell_candidate.py diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py new file mode 100644 index 0000000..53737ab --- /dev/null +++ b/build_shell_scbo_response.py @@ -0,0 +1,185 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from analyze_direct_scout import loss_indicators, paired_summary + + +def base_response(request: dict, status: str, failure_kind: str | None) -> dict: + return { + "candidate_id": int(request["candidate_id"]), + "unit_x": [float(value) for value in request["unit_x"]], + "observation": None, + "status": status, + "failure_kind": failure_kind, + } + + +def paired_shell_change(candidate: dict, reference: dict, slope: float) -> np.ndarray: + if candidate["classifier"] != "topology" or reference["classifier"] != "topology": + raise ValueError("fixed shell requires the topology classifier") + for document in (candidate, reference): + if not np.isclose(document.get("shell_inner"), 0.675): + raise ValueError("fixed shell inner boundary must be s = 0.675") + if not np.isclose(document.get("shell_outer"), 0.8): + raise ValueError("fixed shell outer boundary must be s = 0.8") + for key in ("surfaces", "simple_sha256", "trace_time"): + if candidate[key] != reference[key]: + raise ValueError(f"candidate and reference shell {key} differ") + left = np.asarray(candidate["shift_shell_nonideal_volumes"], dtype=float) + right = np.asarray(reference["shift_shell_nonideal_volumes"], dtype=float) + if left.shape != right.shape or left.ndim != 1 or left.size < 2: + raise ValueError("fixed shell values differ or have fewer than two shifts") + if not np.all(np.isfinite(left)) or not np.all(np.isfinite(right)): + raise ValueError("fixed shell values must be finite") + return slope * (left - right) + + +def prompt_change( + result: dict, + candidate_times: Path, + reference_times: Path, + prompt_time: float, +) -> dict: + if result.get("status") != "ok": + raise ValueError("prompt direct result is not successful") + direct = result["direct"] + if not np.isclose(result["birth_surface"], 0.25): + raise ValueError("prompt direct result must start at s = 0.25") + if not np.isclose(result["prompt_time"], prompt_time): + raise ValueError("prompt direct result uses another prompt boundary") + trace_time = float(result["trace_time"]) + reference = loss_indicators(reference_times, prompt_time, trace_time)["prompt"] + candidate = loss_indicators(candidate_times, prompt_time, trace_time)["prompt"] + if len(reference) != len(candidate) or len(candidate) != int(direct["particles"]): + raise ValueError("candidate and reference prompt particle counts differ") + return paired_summary(reference, candidate) + + +def successful_response( + request: dict, + shell: dict, + reference_shell: dict, + shell_head: dict, + prompt: dict, + gamma_c: float, + reference_gamma_c: float, + prompt_tolerance: float, + late_tolerance: float, +) -> dict: + if shell_head.get("feature") != "topology_fixed_outer_shell_volume": + raise ValueError("frozen late head is not the fixed outer shell volume") + if shell_head.get("status") not in {"passed", "pilot"}: + raise ValueError("fixed outer shell evidence does not permit optimization") + slope = float(shell_head["slope"]) + if not np.isfinite(slope) or slope <= 0.0: + raise ValueError("fixed outer shell slope must be positive") + if min(prompt_tolerance, late_tolerance) < 0.0: + raise ValueError("proxy tolerances must be nonnegative") + if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): + raise ValueError("Gamma-c values must be finite") + late = paired_shell_change(shell, reference_shell, slope) + prompt_mean = float(prompt["change"]) + prompt_variance = float(prompt["paired_se"]) ** 2 + objective_shifts = late + prompt_mean + constraints = (late - late_tolerance).tolist() + constraint_names = [ + f"late_shell_prediction_shift_{index}" for index in range(len(late)) + ] + constraints.append(prompt_mean - prompt_tolerance) + constraint_names.append("prompt_loss_change") + gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) + constraints.append(float(gamma_c - gamma_limit)) + constraint_names.append("gamma_c_s03") + response = base_response(request, "ok", None) + response["observation"] = { + "value": float(np.mean(objective_shifts)), + "variance": float(np.var(late, ddof=1) / len(late) + prompt_variance), + "constraints": constraints, + "constraint_variances": [0.0] * len(late) + + [prompt_variance, 0.0], + } + response["metrics"] = { + "constraint_names": constraint_names, + "late_feature": shell_head["feature"], + "late_predictions": late.tolist(), + "late_tolerance": late_tolerance, + "prompt_change": prompt_mean, + "prompt_paired_se": float(prompt["paired_se"]), + "prompt_tolerance": prompt_tolerance, + "predicted_total_change": float(np.mean(objective_shifts)), + "gamma_c_s03": gamma_c, + "gamma_c_limit_s03": gamma_limit, + "wout_sha256": shell["wout_sha256"], + } + return response + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--request", type=Path, required=True) + root.add_argument("--shell", type=Path) + root.add_argument("--reference-shell", type=Path) + root.add_argument("--shell-head", type=Path) + root.add_argument("--prompt-result", type=Path) + root.add_argument("--reference-prompt-times", type=Path) + root.add_argument("--gamma-c", type=float) + root.add_argument("--reference-gamma-c", type=float) + root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--prompt-tolerance", type=float, default=0.005) + root.add_argument("--late-tolerance", type=float, default=0.0) + root.add_argument("--failure-kind") + root.add_argument("--out", type=Path, required=True) + return root + + +def main() -> None: + args = parser().parse_args() + request = json.loads(args.request.read_text()) + if args.failure_kind: + response = base_response(request, "failed", args.failure_kind) + else: + paths = ( + args.shell, + args.reference_shell, + args.shell_head, + args.prompt_result, + args.reference_prompt_times, + ) + if any(path is None for path in paths): + raise ValueError("successful response requires every shell and prompt input") + if args.gamma_c is None or args.reference_gamma_c is None: + raise ValueError("successful response requires both Gamma-c values") + prompt_result = json.loads(args.prompt_result.read_text()) + prompt = prompt_change( + prompt_result, + args.prompt_result.parent / "direct" / "times_lost.dat", + args.reference_prompt_times, + args.prompt_time, + ) + shell = json.loads(args.shell.read_text()) + if prompt_result["wout_sha256"] != shell["wout_sha256"]: + raise ValueError("prompt and shell evaluations use different equilibria") + response = successful_response( + request, + shell, + json.loads(args.reference_shell.read_text()), + json.loads(args.shell_head.read_text()), + prompt, + args.gamma_c, + args.reference_gamma_c, + args.prompt_tolerance, + args.late_tolerance, + ) + args.out.write_text( + json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/convert_boozer_chartmap.py b/convert_boozer_chartmap.py new file mode 100644 index 0000000..1ea5120 --- /dev/null +++ b/convert_boozer_chartmap.py @@ -0,0 +1,17 @@ +#!/usr/bin/env python3 +import argparse +from pathlib import Path + +from spatial_grid import write_compatible_chartmap + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--source", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + write_compatible_chartmap(args.source.resolve(), args.out.resolve()) diff --git a/convert_spatial_reference.py b/convert_spatial_reference.py new file mode 100644 index 0000000..a4c9244 --- /dev/null +++ b/convert_spatial_reference.py @@ -0,0 +1,21 @@ +#!/usr/bin/env python3 +import argparse +from pathlib import Path + +import numpy as np + +from spatial_grid import _to_reference_native + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--field", type=Path, required=True) + root.add_argument("--points", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + return root + + +if __name__ == "__main__": + args = parser().parse_args() + points = np.load(args.points) + np.save(args.out, _to_reference_native(args.field.resolve(), points)) diff --git a/evaluate_spatial_atlas.py b/evaluate_spatial_atlas.py index 455c8a4..6ad0aab 100644 --- a/evaluate_spatial_atlas.py +++ b/evaluate_spatial_atlas.py @@ -5,7 +5,11 @@ import numpy as np -from spatial_atlas import load_spatial_atlas, score_spatial_atlas +from spatial_atlas import ( + fixed_shell_nonideal_volumes, + load_spatial_atlas, + score_spatial_atlas, +) def parser() -> argparse.ArgumentParser: @@ -15,6 +19,8 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--risk-out", type=Path, required=True) root.add_argument("--sigma-cells", type=float, default=1.0) root.add_argument("--classifier", choices=("topology", "jpar"), default="topology") + root.add_argument("--shell-inner", type=float) + root.add_argument("--shell-outer", type=float) return root @@ -49,6 +55,17 @@ def parser() -> argparse.ArgumentParser: "trace_time": float(atlas["trace_time"]), "wout_sha256": str(atlas["wout_sha256"]), } + if (args.shell_inner is None) != (args.shell_outer is None): + raise ValueError("fixed shell requires both bounds") + if args.shell_inner is not None: + payload["shell_inner"] = args.shell_inner + payload["shell_outer"] = args.shell_outer + payload["shift_shell_nonideal_volumes"] = fixed_shell_nonideal_volumes( + atlas, + args.classifier, + args.shell_inner, + args.shell_outer, + ).tolist() args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") np.savez_compressed( args.risk_out, diff --git a/generate_spatial_grid.py b/generate_spatial_grid.py index cc099f9..a3b113d 100644 --- a/generate_spatial_grid.py +++ b/generate_spatial_grid.py @@ -15,6 +15,8 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--ntheta", type=int, default=16) root.add_argument("--nzeta", type=int, default=16) root.add_argument("--nmu", type=int, default=9) + root.add_argument("--rz-scale", type=float) + root.add_argument("--b-scale", type=float) return root @@ -27,4 +29,6 @@ def parser() -> argparse.ArgumentParser: ntheta=args.ntheta, nzeta=args.nzeta, nmu=args.nmu, + rz_scale=args.rz_scale, + b_scale=args.b_scale, ) diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh new file mode 100755 index 0000000..3d5c9c3 --- /dev/null +++ b/run_shell_candidate.sh @@ -0,0 +1,109 @@ +#!/bin/bash +set -Eeuo pipefail + +index=${1:?candidate manifest index required} +: "${SHELL_HEAD:?}" +wave_root=$CAMPAIGN_ROOT/$WAVE +line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") +IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" +test -n "$case_name" +case_root=$wave_root/candidates/$case_name +input_name=$(basename "$relative_input") + +failure_response() { + if ! test -f "$case_root/response.json"; then + python3 "$CODE_ROOT/build_shell_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind shell_proxy_failure + fi +} +trap failure_response ERR + +test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" +test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" +test "$(sha256sum "$CLASSIFIER_SIMPLE_X" | cut -d' ' -f1)" = "$CLASSIFIER_SIMPLE_SHA256" +test "$(sha256sum "$DIRECT_SIMPLE_X" | cut -d' ' -f1)" = "$DIRECT_SIMPLE_SHA256" +test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" +(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") + +set +e +(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) +vmec_exit=$? +set -e +if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then + trap - ERR + python3 "$CODE_ROOT/build_shell_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind equilibrium_failure + exit 0 +fi + +wout=$case_root/wout_${case_name}.nc +wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) +proxy=$case_root/shell_proxy +if ! test -d "$proxy/design"; then + python3 "$CODE_ROOT/generate_spatial_grid.py" \ + --wout "$wout" \ + --out "$proxy/design" \ + --surfaces 0.25 0.675 0.8 \ + --ntheta 16 \ + --nzeta 16 \ + --nmu 9 +fi + +export OMP_NUM_THREADS=$ALLOCATED_CPUS +for surface in s0p25000 s0p67500 s0p80000; do + if ! test -f "$proxy/surfaces/$surface/topology.npz"; then + python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ + --wout "$wout" \ + --design "$proxy/design/$surface" \ + --out "$proxy/surfaces/$surface" \ + --simple-executable "$CLASSIFIER_SIMPLE_X" \ + --trace-time 0.02 \ + --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" + fi +done + +python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ + --topology \ + "$proxy/surfaces/s0p25000/topology.npz" \ + "$proxy/surfaces/s0p67500/topology.npz" \ + "$proxy/surfaces/s0p80000/topology.npz" \ + --classifier topology \ + --shell-inner 0.675 \ + --shell-outer 0.8 \ + --out "$proxy/shell.json" \ + --risk-out "$proxy/risk.npz" + +python3 "$CODE_ROOT/evaluate_direct_loss.py" \ + --wout "$wout" \ + --wout-sha256 "$wout_sha" \ + --out "$case_root/prompt_result" \ + --simple-executable "$DIRECT_SIMPLE_X" \ + --simple-sha256 "$DIRECT_SIMPLE_SHA256" \ + --particles "${PROMPT_PARTICLES:-128}" \ + --seed "${PROMPT_SEED:-12345}" \ + --birth-surface 0.25 \ + --prompt-time 0.001 \ + --trace-time "${PROMPT_TRACE_TIME:-0.0011}" + +"$DESC_PYTHON" "$CODE_ROOT/reactor_proxy_calibration.py" desc-worker \ + --metric gamma_c \ + --wout "$wout" > "$proxy/gamma-c.json" +gamma_c=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["values"][0])' "$proxy/gamma-c.json") + +trap - ERR +python3 "$CODE_ROOT/build_shell_scbo_response.py" \ + --request "$case_root/request.json" \ + --shell "$proxy/shell.json" \ + --reference-shell "$REFERENCE_SHELL" \ + --shell-head "$SHELL_HEAD" \ + --prompt-result "$case_root/prompt_result/result.json" \ + --reference-prompt-times "$REFERENCE_PROMPT_TIMES" \ + --gamma-c "$gamma_c" \ + --reference-gamma-c "$REFERENCE_GAMMA_C" \ + --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ + --late-tolerance "${LATE_TOLERANCE:-0.0}" \ + --out "$case_root/response.json" diff --git a/spatial_atlas.py b/spatial_atlas.py index 968ebe0..3a46427 100644 --- a/spatial_atlas.py +++ b/spatial_atlas.py @@ -89,6 +89,39 @@ def load_spatial_atlas(paths: list[Path]) -> dict[str, np.ndarray]: } +def fixed_shell_nonideal_volumes( + atlas: dict[str, np.ndarray], + classifier: str, + inner: float, + outer: float, +) -> np.ndarray: + if classifier not in ("topology", "jpar"): + raise ValueError("classifier must be topology or jpar") + if not 0.0 < inner < outer < 1.0: + raise ValueError("shell bounds must satisfy 0 < inner < outer < 1") + surfaces = np.asarray(atlas["surfaces"], dtype=float) + selected = (surfaces >= inner - 1.0e-12) & (surfaces <= outer + 1.0e-12) + radial = surfaces[selected] + if ( + len(radial) < 2 + or not np.isclose(radial[0], inner, rtol=0.0, atol=1.0e-12) + or not np.isclose(radial[-1], outer, rtol=0.0, atol=1.0e-12) + ): + raise ValueError("atlas does not contain both fixed shell boundaries") + values = atlas[classifier][selected] + weights = atlas["weights"][selected, None, None] + numerator = np.sum(weights * (values == 2), axis=(-2, -1)) + denominator = np.sum(weights, axis=(-2, -1)) + fractions = np.divide( + numerator, + denominator, + out=np.zeros_like(numerator, dtype=float), + where=denominator > 0.0, + ) + integrated = np.trapezoid(fractions, radial, axis=0) / (outer - inner) + return np.mean(integrated, axis=(0, 1)) + + def _refinement_changes(risk: np.ndarray, weights: np.ndarray) -> np.ndarray: mean_risk = np.mean(risk, axis=(1, 2)) changes = np.zeros(risk.shape[0] - 1) diff --git a/spatial_grid.py b/spatial_grid.py index a33a61e..3fd1e0e 100644 --- a/spatial_grid.py +++ b/spatial_grid.py @@ -2,8 +2,13 @@ import hashlib import json +import os import shutil import subprocess +import sys +import tempfile +from contextlib import contextmanager +from dataclasses import dataclass from pathlib import Path import numpy as np @@ -15,6 +20,16 @@ LAMBDA_TOLERANCE = 2.0e-6 +@dataclass(frozen=True) +class ChartMap: + rho: np.ndarray + theta: np.ndarray + zeta: np.ndarray + xyz: np.ndarray + bmod: np.ndarray + nfp: int + + def file_sha256(path: Path) -> str: digest = hashlib.sha256() with path.open("rb") as handle: @@ -90,9 +105,160 @@ def _boozer(wout: Path, surfaces: np.ndarray, mpol: int, ntor: int): return transform.bx -def _to_reference(wout: Path, points: np.ndarray) -> np.ndarray: +def _chartmap(path: Path) -> ChartMap | None: + try: + import h5py + except ImportError: + return None + + if not h5py.is_hdf5(path): + return None + with h5py.File(path, "r") as handle: + required = {"rho", "theta", "zeta", "x", "y", "z", "Bmod"} + if not required.issubset(handle.keys()): + return None + rho = np.asarray(handle["rho"]) + theta = np.asarray(handle["theta"]) + zeta = np.asarray(handle["zeta"]) + xyz = np.stack([np.asarray(handle[name]) for name in ("x", "y", "z")]) + bmod = np.asarray(handle["Bmod"]) + nfp = int(np.asarray(handle["num_field_periods"])) + expected = (len(zeta), len(theta), len(rho)) + if xyz.shape[1:] != expected: + raise ValueError(f"chartmap geometry shape {xyz.shape[1:]} differs from {expected}") + if bmod.shape[0] == len(zeta) + 1: + bmod = bmod[:-1] + if bmod.shape[1] == len(theta) + 1: + bmod = bmod[:, :-1] + if bmod.shape != expected: + raise ValueError(f"chartmap B shape {bmod.shape} differs from {expected}") + return ChartMap(rho, theta, zeta, xyz, bmod, nfp) + + +def _periodic_sample( + values: np.ndarray, + chartmap: ChartMap, + surface: float, + theta: np.ndarray, + zeta: np.ndarray, +) -> np.ndarray: + from scipy.interpolate import RegularGridInterpolator + + theta_period = 2.0 * np.pi + zeta_period = theta_period / chartmap.nfp + extended = np.concatenate((values, values[:1]), axis=0) + extended = np.concatenate((extended, extended[:, :1]), axis=1) + interpolator = RegularGridInterpolator( + ( + chartmap.rho, + np.append(chartmap.theta, theta_period), + np.append(chartmap.zeta, zeta_period), + ), + np.transpose(extended, (2, 1, 0)), + bounds_error=True, + ) + points = np.column_stack( + ( + np.full(theta.size, np.sqrt(surface)), + np.mod(theta.ravel(), theta_period), + np.mod(zeta.ravel(), zeta_period), + ) + ) + return interpolator(points).reshape(theta.shape) + + +@contextmanager +def _reference_chartmap(path: Path): + from netCDF4 import Dataset + + with Dataset(path) as source: + rho = np.asarray(source.variables["rho"]) + modern = ( + source.variables["A_phi"].dimensions == ("s",) + and source.variables["Bmod"].dimensions == ("zeta", "theta", "rho") + and np.allclose(rho, np.linspace(0.0, 1.0, len(rho))) + ) + if modern: + yield path + return + expected_rho = np.linspace(0.0, 1.0, len(rho)) + if not np.allclose(rho[1:], expected_rho[1:], rtol=0.0, atol=1.0e-12): + raise ValueError("legacy chartmap rho grid cannot be normalized safely") + with tempfile.TemporaryDirectory(prefix="simple_chartmap_") as temporary: + compatible = Path(temporary) / "chartmap.nc" + with Dataset(path) as source, Dataset( + compatible, "w", format="NETCDF4" + ) as target: + for name in ("rho", "theta", "zeta"): + target.createDimension(name, len(source.dimensions[name])) + target.createDimension("s", len(rho)) + for name in ("rho", "theta", "zeta", "x", "y", "z"): + variable = source.variables[name] + output = target.createVariable(name, variable.dtype, variable.dimensions) + output[...] = expected_rho if name == "rho" else variable[...] + for attribute in variable.ncattrs(): + output.setncattr(attribute, variable.getncattr(attribute)) + s_variable = target.createVariable("s", "f8", ("s",)) + s_variable[:] = np.linspace(0.0, 1.0, len(rho)) + a_phi = source.variables["A_phi"] + output = target.createVariable("A_phi", a_phi.dtype, ("s",)) + output[:] = a_phi[:] + output.setncattr("radial_abscissa", "s") + for name in ("B_theta", "B_phi", "num_field_periods"): + variable = source.variables[name] + output = target.createVariable(name, variable.dtype, variable.dimensions) + output[...] = variable[...] + bmod = np.asarray(source.variables["Bmod"]) + bmod = bmod[: len(source.dimensions["zeta"]), : len(source.dimensions["theta"])] + output = target.createVariable( + "Bmod", source.variables["Bmod"].dtype, ("zeta", "theta", "rho") + ) + output[:] = bmod + for attribute in source.ncattrs(): + target.setncattr(attribute, source.getncattr(attribute)) + yield compatible + + +def _chartmap_to_reference(path: Path, points: np.ndarray) -> np.ndarray: import pysimple + with _reference_chartmap(path) as compatible: + backend = pysimple._fortran_backend + params = backend.params + filename = str(compatible) + params.netcdffile = filename + if hasattr(params, "coord_input"): + params.coord_input = filename + if hasattr(params, "field_input"): + params.field_input = filename + params.ns_s = 5 + params.ns_tp = 5 + params.multharm = 5 + params.integmode = 3 + backend.velo_mod.isw_field_type = 2 + if hasattr(params, "integ_coords"): + params.integ_coords = 2 + tracer = backend.simple.tracer_t() + pysimple._simple_main.init_field(tracer, filename, 5, 5, 5, 3) + reference = np.zeros_like(points, order="F") + backend.params_wrapper.integ_traj_to_ref( + np.asfortranarray(points), reference + ) + return reference + + +def write_compatible_chartmap(source: Path, out: Path) -> None: + if out.exists(): + raise FileExistsError(out) + with _reference_chartmap(source) as compatible: + shutil.copyfile(compatible, out) + + +def _to_reference_native(wout: Path, points: np.ndarray) -> np.ndarray: + import pysimple + + if _chartmap(wout) is not None: + return _chartmap_to_reference(wout, points) pysimple.init( wout, isw_field_type=2, @@ -106,6 +272,44 @@ def _to_reference(wout: Path, points: np.ndarray) -> np.ndarray: return reference +def _to_reference(wout: Path, points: np.ndarray) -> np.ndarray: + python = os.environ.get("SPATIAL_REFERENCE_PYTHON") + if not python or Path(python).resolve() == Path(sys.executable).resolve(): + return _to_reference_native(wout, points) + with tempfile.TemporaryDirectory(prefix="spatial_reference_") as temporary: + root = Path(temporary) + input_path = root / "points.npy" + output_path = root / "reference.npy" + np.save(input_path, points) + environment = os.environ.copy() + environment.pop("SPATIAL_REFERENCE_PYTHON", None) + reference_pythonpath = environment.pop( + "SPATIAL_REFERENCE_PYTHONPATH", None + ) + if reference_pythonpath: + environment["PYTHONPATH"] = reference_pythonpath + completed = subprocess.run( + [ + python, + str(Path(__file__).with_name("convert_spatial_reference.py")), + "--field", + str(wout), + "--points", + str(input_path), + "--out", + str(output_path), + ], + env=environment, + text=True, + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + check=False, + ) + if completed.returncode != 0 or not output_path.exists(): + raise RuntimeError(f"reference conversion failed:\n{completed.stdout}") + return np.load(output_path) + + def _design_surface( wout: Path, bx, @@ -148,9 +352,8 @@ def _design_surface( 1.0, sign * 0.5, ] - particle_index[ - mu_index, sign_index, shift_index, *angular_index - ] = len(starts) + index = (mu_index, sign_index, shift_index) + angular_index + particle_index[index] = len(starts) starts.append(item) points = np.asarray(starts, dtype=float).T reference = _to_reference(wout, points).T @@ -166,6 +369,65 @@ def _design_surface( } +def _design_chartmap_surface( + field_map: Path, + chartmap: ChartMap, + surface: float, + ntheta: int, + nzeta: int, + lambdas: np.ndarray, + shifts: np.ndarray, + b_scale: float, + convert_reference: bool = True, +) -> dict[str, np.ndarray]: + shape = (len(lambdas), 2, len(shifts), ntheta, nzeta) + particle_index = np.full(shape, -1, dtype=int) + starts = [] + b_fields = [] + weights = [] + signs = np.array([1.0, -1.0]) + for shift_index, shift in enumerate(shifts): + theta, zeta = angular_grid(ntheta, nzeta, chartmap.nfp, float(shift)) + b_fields.append( + _periodic_sample(chartmap.bmod, chartmap, surface, theta, zeta) + * b_scale + / 1.0e4 + ) + xyz = np.stack( + [ + _periodic_sample(value, chartmap, surface, theta, zeta) + for value in chartmap.xyz + ] + ) + weights.append(surface_weights(xyz)) + for mu_index, lambda_value in enumerate(lambdas): + for sign_index, sign in enumerate(signs): + for angular_index in np.ndindex(theta.shape): + index = (mu_index, sign_index, shift_index) + angular_index + particle_index[index] = len(starts) + starts.append( + [ + surface, + theta[angular_index], + zeta[angular_index], + 1.0, + sign * 0.5, + ] + ) + points = np.asarray(starts, dtype=float).T + start = _to_reference(field_map, points).T if convert_reference else points.T + return { + "b": np.asarray(b_fields), + "lambda": lambdas, + "particle_index": particle_index, + "shifts": shifts, + "signs": signs, + "start": start, + "surface": np.array(surface), + "weights": np.asarray(weights), + } + + def generate_design( wout: Path, out: Path, @@ -176,21 +438,61 @@ def generate_design( shifts: np.ndarray = np.array([0.0, 0.5]), mpol: int = 16, ntor: int = 16, + rz_scale: float | None = None, + b_scale: float | None = None, ) -> dict: if out.exists(): raise FileExistsError(out) out.mkdir(parents=True) - bx = _boozer(wout, surfaces, mpol, ntor) - _, b_scale = simple_barrier.reactor_scale(wout) + chartmap = _chartmap(wout) + if chartmap is None: + bx = _boozer(wout, surfaces, mpol, ntor) + default_rz_scale, default_b_scale = simple_barrier.reactor_scale(wout) + rz_scale = default_rz_scale if rz_scale is None else rz_scale + b_scale = default_b_scale if b_scale is None else b_scale + input_kind = "vmec" + else: + if rz_scale is None or b_scale is None: + raise ValueError("chartmap designs require explicit rz_scale and b_scale") + bx = None + input_kind = "boozer_chartmap" lambdas = pitch_quantile_lambdas(nmu) + chartmap_designs = None + if chartmap is not None: + chartmap_designs = [ + _design_chartmap_surface( + wout, + chartmap, + float(surface), + ntheta, + nzeta, + lambdas, + shifts, + b_scale, + convert_reference=False, + ) + for surface in surfaces + ] + counts = [len(item["start"]) for item in chartmap_designs] + raw_starts = np.concatenate([item["start"] for item in chartmap_designs]) + reference = _to_reference(wout, raw_starts.T).T + offset = 0 + for design, count in zip(chartmap_designs, counts): + design["start"] = reference[offset : offset + count] + offset += count records = [] for index, surface in enumerate(surfaces): name = f"s{surface:.5f}".replace(".", "p") directory = out / name directory.mkdir() - design = _design_surface( - wout, bx, index, float(surface), ntheta, nzeta, lambdas, shifts, b_scale - ) + if chartmap is None: + design = _design_surface( + wout, bx, index, float(surface), ntheta, nzeta, lambdas, shifts, b_scale + ) + else: + design = chartmap_designs[index] + design["rz_scale"] = np.array(rz_scale) + design["b_scale"] = np.array(b_scale) np.savez_compressed(directory / "design.npz", **design) np.savetxt(directory / "start.dat", design["start"], fmt="%.17e") records.append( @@ -205,6 +507,7 @@ def generate_design( manifest = { "b_scale": b_scale, "coordinate_convention": "SIMPLE Boozer angles mapped to VMEC reference starts", + "input_kind": input_kind, "invariant_calibration": "same executable, same point, 10 microsecond trace", "lambda_definition": "mu * 5.865 T / E", "mpol": mpol, @@ -213,6 +516,7 @@ def generate_design( "ntor": ntor, "nzeta": nzeta, "records": records, + "rz_scale": rz_scale, "schema_name": "alpha-loss.spatial-topology-design", "schema_version": 1, "shifts": shifts.tolist(), @@ -225,8 +529,18 @@ def generate_design( def spatial_classify_namelist( - *, particle_count: int, surface: float, wout: Path, trace_time: float + *, + particle_count: int, + surface: float, + wout: Path, + trace_time: float, + rz_scale: float | None = None, + b_scale: float | None = None, ) -> str: + if rz_scale is None or b_scale is None: + default_rz_scale, default_b_scale = simple_barrier.reactor_scale(wout) + rz_scale = default_rz_scale if rz_scale is None else rz_scale + b_scale = default_b_scale if b_scale is None else b_scale trace = simple_barrier._fortran_d(trace_time) namelist = simple_barrier.CLASSIFY_NAMELIST.format( n=particle_count, @@ -234,8 +548,8 @@ def spatial_classify_namelist( ttime=trace, sbeg=surface, face=simple_barrier._fortran_d(1.0), - rz=simple_barrier._fortran_d(simple_barrier.reactor_scale(wout)[0]), - b=simple_barrier._fortran_d(simple_barrier.reactor_scale(wout)[1]), + rz=simple_barrier._fortran_d(rz_scale), + b=simple_barrier._fortran_d(b_scale), seed=12345, ) return namelist.replace("&config\n", "&config\n startmode = 2\n", 1).replace( @@ -317,12 +631,16 @@ def run_surface_classification( out.mkdir(parents=True) design = np.load(design_dir / "design.npz") calibration_count = len(design["start"]) + rz_scale = float(design["rz_scale"]) if "rz_scale" in design else None + b_scale = float(design["b_scale"]) if "b_scale" in design else None calibration_time = min(trace_time, 1.0e-5) calibration_namelist = spatial_classify_namelist( particle_count=calibration_count, surface=float(design["surface"]), wout=wout, trace_time=calibration_time, + rz_scale=rz_scale, + b_scale=b_scale, ) calibration_classes = _run_simple( out / "invariant_calibration", @@ -339,6 +657,8 @@ def run_surface_classification( surface=float(design["surface"]), wout=wout, trace_time=trace_time, + rz_scale=rz_scale, + b_scale=b_scale, ) classes = _run_simple( out, diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py new file mode 100644 index 0000000..8de01bc --- /dev/null +++ b/test_build_shell_scbo_response.py @@ -0,0 +1,67 @@ +import numpy as np + +from build_shell_scbo_response import successful_response + + +def test_shell_response_targets_prompt_and_predicted_late_loss() -> None: + request = {"candidate_id": 7, "unit_x": [0.2, 0.8]} + common = { + "classifier": "topology", + "shell_inner": 0.675, + "shell_outer": 0.8, + "simple_sha256": "simple-hash", + "surfaces": [0.25, 0.675, 0.8], + "trace_time": 0.02, + } + shell = { + **common, + "shift_shell_nonideal_volumes": [0.08, 0.07], + "wout_sha256": "candidate-hash", + } + reference = { + **common, + "shift_shell_nonideal_volumes": [0.10, 0.09], + "wout_sha256": "reference-hash", + } + + response = successful_response( + request, + shell, + reference, + { + "feature": "topology_fixed_outer_shell_volume", + "slope": 2.0, + "status": "passed", + }, + {"change": 0.01, "paired_se": 0.02}, + 0.004, + 0.002, + 0.005, + 0.0, + ) + + observation = response["observation"] + assert np.isclose(observation["value"], -0.03) + np.testing.assert_allclose( + observation["constraints"], [-0.04, -0.04, 0.005, 0.0] + ) + np.testing.assert_allclose( + observation["constraint_variances"], [0.0, 0.0, 0.0004, 0.0] + ) + assert response["metrics"]["predicted_total_change"] == observation["value"] + assert response["metrics"]["late_feature"] == "topology_fixed_outer_shell_volume" + + +def test_shell_response_rejects_escape_volume_head() -> None: + with np.testing.assert_raises_regex(ValueError, "not the fixed outer shell"): + successful_response( + {"candidate_id": 1, "unit_x": [0.5]}, + {}, + {}, + {"feature": "late_topology_escape", "slope": 1.0, "status": "passed"}, + {"change": 0.0, "paired_se": 0.0}, + 0.0, + 0.0, + 0.0, + 0.0, + ) diff --git a/test_plot_spatial_evolution.py b/test_plot_spatial_evolution.py index 2176440..f38c741 100644 --- a/test_plot_spatial_evolution.py +++ b/test_plot_spatial_evolution.py @@ -30,12 +30,16 @@ def test_evolution_rotates_close_adaptive_surface_ticks(tmp_path, monkeypatch) - np.savez_compressed( path, topology=topology, + jpar=topology, particle_index=np.zeros_like(topology), weights=np.ones((1, 3, 3)) / 9.0, lambda_values=np.array([0.75]), shifts=np.array([0.0]), signs=np.array([1.0, -1.0]), surface=np.array(surface), + simple_sha256=np.array("simple"), + wout_sha256=np.array("wout"), + trace_time=np.array(0.02), ) topology_files.append(path) rotations = [] diff --git a/test_run_classifier_candidate.py b/test_run_classifier_candidate.py index b2ca61f..1385d0c 100644 --- a/test_run_classifier_candidate.py +++ b/test_run_classifier_candidate.py @@ -4,7 +4,8 @@ def test_classifier_candidate_uses_two_heads_without_fractal_or_direct_loss() -> None: text = Path("run_classifier_candidate.sh").read_text() - assert "--surfaces 0.25 0.30 0.425 0.4875 0.55 0.80" in text + assert 'json.load(open(sys.argv[1]))["radial_surfaces"]' in text + assert '--surfaces "${surface_values[@]}"' in text assert "--classifier topology" in text assert "--classifier jpar" in text assert "--metric gamma_c" in text diff --git a/test_run_shell_candidate.py b/test_run_shell_candidate.py new file mode 100644 index 0000000..03f87ad --- /dev/null +++ b/test_run_shell_candidate.py @@ -0,0 +1,16 @@ +from pathlib import Path + + +def test_shell_candidate_uses_fixed_shell_and_short_prompt_trace() -> None: + text = Path("run_shell_candidate.sh").read_text() + + assert "--surfaces 0.25 0.675 0.8" in text + assert "--shell-inner 0.675" in text + assert "--shell-outer 0.8" in text + assert "--particles \"${PROMPT_PARTICLES:-128}\"" in text + assert "--birth-surface 0.25" in text + assert "--trace-time \"${PROMPT_TRACE_TIME:-0.0011}\"" in text + assert "--classifier topology" in text + assert "--classifier jpar" not in text + assert "escape" not in text.lower() + assert "fractal" not in text.lower() diff --git a/test_spatial_atlas.py b/test_spatial_atlas.py index 97c5343..32d80a7 100644 --- a/test_spatial_atlas.py +++ b/test_spatial_atlas.py @@ -2,7 +2,11 @@ import numpy as np -from spatial_atlas import load_spatial_atlas, score_spatial_atlas +from spatial_atlas import ( + fixed_shell_nonideal_volumes, + load_spatial_atlas, + score_spatial_atlas, +) def _write_surface(path: Path, surface: float, hole: slice) -> Path: @@ -52,3 +56,26 @@ def test_misaligned_middle_surface_closes_channel(tmp_path: Path) -> None: ] result = score_spatial_atlas(load_spatial_atlas(paths), sigma_cells=0.5) assert result.score == 0.0 + + +def test_fixed_shell_integrates_only_the_declared_outer_band(tmp_path: Path) -> None: + birth = _write_surface(tmp_path / "birth.npz", 0.25, slice(0, 8)) + inner = _write_surface(tmp_path / "inner.npz", 0.675, slice(1, 3)) + outer = _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 5)) + atlas = load_spatial_atlas([outer, birth, inner]) + + result = fixed_shell_nonideal_volumes(atlas, "topology", 0.675, 0.8) + + np.testing.assert_allclose(result, 9.0 / 64.0) + + +def test_fixed_shell_requires_both_boundaries(tmp_path: Path) -> None: + paths = [ + _write_surface(tmp_path / "birth.npz", 0.25, slice(0, 8)), + _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 5)), + ] + + with np.testing.assert_raises_regex(ValueError, "both fixed shell boundaries"): + fixed_shell_nonideal_volumes( + load_spatial_atlas(paths), "topology", 0.675, 0.8 + ) diff --git a/test_spatial_grid.py b/test_spatial_grid.py index 40b9a7f..e62a653 100644 --- a/test_spatial_grid.py +++ b/test_spatial_grid.py @@ -3,11 +3,14 @@ import simple_barrier from spatial_grid import ( + ChartMap, + _periodic_sample, angular_grid, calibrate_fixed_invariant, fourier_field, pitch_quantile_lambdas, spatial_classify_namelist, + write_compatible_chartmap, ) @@ -55,6 +58,59 @@ def test_spatial_classifier_preserves_toroidal_launch_position(monkeypatch) -> N assert "tcut = -1d0" in text +def test_spatial_classifier_uses_explicit_chartmap_scales(monkeypatch) -> None: + monkeypatch.setattr( + simple_barrier, + "reactor_scale", + lambda _: (_ for _ in ()).throw(AssertionError("must not inspect chartmap")), + ) + text = spatial_classify_namelist( + particle_count=64, + surface=0.55, + wout=Path("chartmap.nc"), + trace_time=0.02, + rz_scale=10.0, + b_scale=6.0, + ) + assert "vmec_RZ_scale = 10" in text + assert "vmec_B_scale = 6" in text + + +def test_chartmap_sampling_is_radial_linear_and_angular_periodic() -> None: + rho = np.array([0.25, 0.75]) + theta = 2.0 * np.pi * np.arange(4) / 4 + zeta = np.pi * np.arange(6) / 6 + radial, poloidal, toroidal = np.meshgrid(rho, theta, zeta, indexing="ij") + values = radial + np.cos(poloidal) + 2.0 * np.cos(2.0 * toroidal) + stored = np.transpose(values, (2, 1, 0)) + chartmap = ChartMap( + rho=rho, + theta=theta, + zeta=zeta, + xyz=np.zeros((3, len(zeta), len(theta), len(rho))), + bmod=stored, + nfp=2, + ) + query_theta = np.array([[0.0, 2.0 * np.pi]]) + query_zeta = np.array([[0.0, np.pi]]) + sampled = _periodic_sample( + stored, chartmap, 0.25, query_theta, query_zeta + ) + np.testing.assert_allclose(sampled, 3.5) + + +def test_modern_chartmap_copy_preserves_bytes(tmp_path: Path, monkeypatch) -> None: + source = tmp_path / "source.nc" + output = tmp_path / "output.nc" + source.write_bytes(b"exact modern chartmap") + monkeypatch.setattr( + "spatial_grid._reference_chartmap", + lambda _: __import__("contextlib").nullcontext(source), + ) + write_compatible_chartmap(source, output) + assert output.read_bytes() == source.read_bytes() + + def test_invariant_calibration_uses_pinned_executable_field() -> None: shape = (2, 2, 1, 1, 2) particle_index = np.arange(np.prod(shape)).reshape(shape) From 2103b7011a8bea0c9a47a233109027d45befe3ed Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 15:32:31 +0200 Subject: [PATCH 087/112] Add prompt early late optimizer responses --- advance_alpha_nsga2.py | 50 +++++++ build_shell_scbo_response.py | 209 ++++++++++++++++++++---------- generate_scbo_candidates.py | 7 +- prime_response_nsga2.py | 60 +++++++++ prime_response_scbo.py | 58 +++++++++ run_shell_candidate.sh | 9 +- test_build_shell_scbo_response.py | 102 ++++++++++++--- test_prime_response_optimizers.py | 42 ++++++ 8 files changed, 446 insertions(+), 91 deletions(-) create mode 100644 advance_alpha_nsga2.py create mode 100644 prime_response_nsga2.py create mode 100644 prime_response_scbo.py create mode 100644 test_prime_response_optimizers.py diff --git a/advance_alpha_nsga2.py b/advance_alpha_nsga2.py new file mode 100644 index 0000000..a3ccfbe --- /dev/null +++ b/advance_alpha_nsga2.py @@ -0,0 +1,50 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def pending_responses(state: dict, root: Path) -> list[dict]: + pending = {row["candidate_id"] for row in state["pending"]} + rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] + selected = sorted( + (row for row in rows if row["candidate_id"] in pending), + key=lambda row: row["candidate_id"], + ) + if {row["candidate_id"] for row in selected} != pending: + raise ValueError("NSGA-II response wave does not cover every pending candidate") + return selected + + +def advance(args: argparse.Namespace) -> None: + from simsopt_dfo.external_nsga2_checkpoint import ( + complete_candidates, + issue_candidates, + write_checkpoint, + ) + + state = json.loads(args.state.read_text()) + state = complete_candidates(state, pending_responses(state, args.responses)) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--state", type=Path, required=True) + root.add_argument("--responses", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + return root + + +def main() -> None: + advance(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py index 53737ab..219b95b 100644 --- a/build_shell_scbo_response.py +++ b/build_shell_scbo_response.py @@ -7,17 +7,70 @@ import numpy as np -from analyze_direct_scout import loss_indicators, paired_summary +from analyze_direct_scout import paired_summary + + +PROMPT_END = 1.0e-4 +EARLY_END = 1.0e-3 def base_response(request: dict, status: str, failure_kind: str | None) -> dict: - return { + response = { "candidate_id": int(request["candidate_id"]), "unit_x": [float(value) for value in request["unit_x"]], "observation": None, + "pareto_observation": None, "status": status, "failure_kind": failure_kind, } + if "generation" in request: + response["generation"] = int(request["generation"]) + return response + + +def taxonomy_indicators( + path: Path, + prompt_end: float = PROMPT_END, + early_end: float = EARLY_END, +) -> dict[str, np.ndarray]: + if not 0.0 < prompt_end < early_end: + raise ValueError("loss boundaries must satisfy 0 < prompt < early") + particles = np.loadtxt(path, ndmin=2) + expected = np.arange(1, len(particles) + 1) + if particles.shape[1] < 2 or not np.array_equal( + particles[:, 0].astype(int), expected + ): + raise ValueError(f"particle inventory differs in {path}") + times = particles[:, 1] + prompt = (times > 0.0) & (times < prompt_end) + early = (times >= prompt_end) & (times < early_end) + return {"prompt": prompt, "early": early, "short": prompt | early} + + +def paired_direct_changes( + result: dict, + candidate_times: Path, + reference_times: Path, + prompt_end: float, + early_end: float, +) -> dict[str, dict[str, float]]: + if result.get("status") != "ok": + raise ValueError("short direct result is not successful") + if not np.isclose(result["birth_surface"], 0.25): + raise ValueError("short direct result must start at s = 0.25") + if not np.isclose(result["prompt_time"], prompt_end): + raise ValueError("short direct result uses another prompt boundary") + if float(result["trace_time"]) <= early_end: + raise ValueError("short direct trace must extend beyond the early boundary") + reference = taxonomy_indicators(reference_times, prompt_end, early_end) + candidate = taxonomy_indicators(candidate_times, prompt_end, early_end) + particles = int(result["direct"]["particles"]) + if any(len(values) != particles for values in (*reference.values(), *candidate.values())): + raise ValueError("candidate and reference short particle counts differ") + return { + name: paired_summary(reference[name], candidate[name]) + for name in ("prompt", "early", "short") + } def paired_shell_change(candidate: dict, reference: dict, slope: float) -> np.ndarray: @@ -40,25 +93,17 @@ def paired_shell_change(candidate: dict, reference: dict, slope: float) -> np.nd return slope * (left - right) -def prompt_change( - result: dict, - candidate_times: Path, - reference_times: Path, - prompt_time: float, -) -> dict: - if result.get("status") != "ok": - raise ValueError("prompt direct result is not successful") - direct = result["direct"] - if not np.isclose(result["birth_surface"], 0.25): - raise ValueError("prompt direct result must start at s = 0.25") - if not np.isclose(result["prompt_time"], prompt_time): - raise ValueError("prompt direct result uses another prompt boundary") - trace_time = float(result["trace_time"]) - reference = loss_indicators(reference_times, prompt_time, trace_time)["prompt"] - candidate = loss_indicators(candidate_times, prompt_time, trace_time)["prompt"] - if len(reference) != len(candidate) or len(candidate) != int(direct["particles"]): - raise ValueError("candidate and reference prompt particle counts differ") - return paired_summary(reference, candidate) +def validate_head(shell_head: dict) -> float: + if shell_head.get("feature") != "topology_fixed_outer_shell_volume": + raise ValueError("frozen late head is not the fixed outer shell volume") + if shell_head.get("status") != "passed": + raise ValueError("fixed outer shell evidence does not permit optimization") + if shell_head.get("target") != "loss_1_100ms": + raise ValueError("fixed outer shell head targets another loss window") + slope = float(shell_head["slope"]) + if not np.isfinite(slope) or slope <= 0.0: + raise ValueError("fixed outer shell slope must be positive") + return slope def successful_response( @@ -66,53 +111,83 @@ def successful_response( shell: dict, reference_shell: dict, shell_head: dict, - prompt: dict, + direct: dict[str, dict[str, float]], gamma_c: float, reference_gamma_c: float, prompt_tolerance: float, + early_tolerance: float, late_tolerance: float, ) -> dict: - if shell_head.get("feature") != "topology_fixed_outer_shell_volume": - raise ValueError("frozen late head is not the fixed outer shell volume") - if shell_head.get("status") not in {"passed", "pilot"}: - raise ValueError("fixed outer shell evidence does not permit optimization") - slope = float(shell_head["slope"]) - if not np.isfinite(slope) or slope <= 0.0: - raise ValueError("fixed outer shell slope must be positive") - if min(prompt_tolerance, late_tolerance) < 0.0: - raise ValueError("proxy tolerances must be nonnegative") + slope = validate_head(shell_head) + if min(prompt_tolerance, early_tolerance, late_tolerance) < 0.0: + raise ValueError("loss tolerances must be nonnegative") if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): raise ValueError("Gamma-c values must be finite") late = paired_shell_change(shell, reference_shell, slope) - prompt_mean = float(prompt["change"]) - prompt_variance = float(prompt["paired_se"]) ** 2 - objective_shifts = late + prompt_mean - constraints = (late - late_tolerance).tolist() - constraint_names = [ - f"late_shell_prediction_shift_{index}" for index in range(len(late)) - ] - constraints.append(prompt_mean - prompt_tolerance) - constraint_names.append("prompt_loss_change") + late_mean = float(np.mean(late)) + late_variance = float(np.var(late, ddof=1) / len(late)) + prompt_mean = float(direct["prompt"]["change"]) + early_mean = float(direct["early"]["change"]) + short_variance = float(direct["short"]["paired_se"]) ** 2 + predicted_total = prompt_mean + early_mean + late_mean gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) - constraints.append(float(gamma_c - gamma_limit)) - constraint_names.append("gamma_c_s03") + scalar_constraints = [ + *(late - late_tolerance).tolist(), + prompt_mean - prompt_tolerance, + early_mean - early_tolerance, + float(gamma_c - gamma_limit), + ] + scalar_names = [ + *(f"late_shell_prediction_shift_{index}" for index in range(len(late))), + "prompt_loss_change", + "early_loss_change", + "gamma_c_s03", + ] response = base_response(request, "ok", None) response["observation"] = { - "value": float(np.mean(objective_shifts)), - "variance": float(np.var(late, ddof=1) / len(late) + prompt_variance), - "constraints": constraints, - "constraint_variances": [0.0] * len(late) - + [prompt_variance, 0.0], + "value": predicted_total, + "variance": short_variance + late_variance, + "constraints": scalar_constraints, + "constraint_variances": [ + *([0.0] * len(late)), + float(direct["prompt"]["paired_se"]) ** 2, + float(direct["early"]["paired_se"]) ** 2, + 0.0, + ], + } + response["pareto_observation"] = { + "values": [prompt_mean, early_mean, late_mean], + "variances": [ + float(direct["prompt"]["paired_se"]) ** 2, + float(direct["early"]["paired_se"]) ** 2, + late_variance, + ], + "constraints": [float(gamma_c - gamma_limit)], + "constraint_variances": [0.0], } response["metrics"] = { - "constraint_names": constraint_names, + "scalar_constraint_names": scalar_names, + "pareto_constraint_names": ["gamma_c_s03"], + "pareto_objective_names": [ + "prompt_0_0p1ms_change", + "early_0p1_1ms_change", + "predicted_late_1_100ms_change", + ], + "prompt_end": PROMPT_END, + "early_end": EARLY_END, + "late_target_end": 0.1, "late_feature": shell_head["feature"], "late_predictions": late.tolist(), "late_tolerance": late_tolerance, "prompt_change": prompt_mean, - "prompt_paired_se": float(prompt["paired_se"]), + "prompt_paired_se": float(direct["prompt"]["paired_se"]), "prompt_tolerance": prompt_tolerance, - "predicted_total_change": float(np.mean(objective_shifts)), + "early_change": early_mean, + "early_paired_se": float(direct["early"]["paired_se"]), + "early_tolerance": early_tolerance, + "short_change": float(direct["short"]["change"]), + "short_paired_se": float(direct["short"]["paired_se"]), + "predicted_total_change": predicted_total, "gamma_c_s03": gamma_c, "gamma_c_limit_s03": gamma_limit, "wout_sha256": shell["wout_sha256"], @@ -126,12 +201,14 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--shell", type=Path) root.add_argument("--reference-shell", type=Path) root.add_argument("--shell-head", type=Path) - root.add_argument("--prompt-result", type=Path) - root.add_argument("--reference-prompt-times", type=Path) + root.add_argument("--short-result", type=Path) + root.add_argument("--reference-short-times", type=Path) root.add_argument("--gamma-c", type=float) root.add_argument("--reference-gamma-c", type=float) - root.add_argument("--prompt-time", type=float, default=1.0e-3) + root.add_argument("--prompt-end", type=float, default=PROMPT_END) + root.add_argument("--early-end", type=float, default=EARLY_END) root.add_argument("--prompt-tolerance", type=float, default=0.005) + root.add_argument("--early-tolerance", type=float, default=0.005) root.add_argument("--late-tolerance", type=float, default=0.0) root.add_argument("--failure-kind") root.add_argument("--out", type=Path, required=True) @@ -148,32 +225,34 @@ def main() -> None: args.shell, args.reference_shell, args.shell_head, - args.prompt_result, - args.reference_prompt_times, + args.short_result, + args.reference_short_times, ) if any(path is None for path in paths): - raise ValueError("successful response requires every shell and prompt input") + raise ValueError("successful response requires every shell and short input") if args.gamma_c is None or args.reference_gamma_c is None: raise ValueError("successful response requires both Gamma-c values") - prompt_result = json.loads(args.prompt_result.read_text()) - prompt = prompt_change( - prompt_result, - args.prompt_result.parent / "direct" / "times_lost.dat", - args.reference_prompt_times, - args.prompt_time, + short_result = json.loads(args.short_result.read_text()) + direct = paired_direct_changes( + short_result, + args.short_result.parent / "direct" / "times_lost.dat", + args.reference_short_times, + args.prompt_end, + args.early_end, ) shell = json.loads(args.shell.read_text()) - if prompt_result["wout_sha256"] != shell["wout_sha256"]: - raise ValueError("prompt and shell evaluations use different equilibria") + if short_result["wout_sha256"] != shell["wout_sha256"]: + raise ValueError("short and shell evaluations use different equilibria") response = successful_response( request, shell, json.loads(args.reference_shell.read_text()), json.loads(args.shell_head.read_text()), - prompt, + direct, args.gamma_c, args.reference_gamma_c, args.prompt_tolerance, + args.early_tolerance, args.late_tolerance, ) args.out.write_text( diff --git a/generate_scbo_candidates.py b/generate_scbo_candidates.py index 705b6e7..515aa9c 100644 --- a/generate_scbo_candidates.py +++ b/generate_scbo_candidates.py @@ -66,6 +66,8 @@ def generate_case(vmec, transform, anchor, request, args, output, fixed): case = output / name case.mkdir() record = {"candidate_id": candidate_id, "unit_x": unit.tolist(), "case": name} + if "generation" in request: + record["generation"] = int(request["generation"]) (case / "request.json").write_text( json.dumps(record, indent=2, sort_keys=True, allow_nan=False) + "\n" ) @@ -101,7 +103,10 @@ def load_requests(path: Path, dimension: int) -> list[dict]: or np.any((unit < 0.0) | (unit > 1.0)) ): raise ValueError("SCBO request coordinates differ from the chart") - requests.append({"candidate_id": candidate_id, "unit_x": unit.tolist()}) + request = {"candidate_id": candidate_id, "unit_x": unit.tolist()} + if "generation" in row: + request["generation"] = int(row["generation"]) + requests.append(request) return requests diff --git a/prime_response_nsga2.py b/prime_response_nsga2.py new file mode 100644 index 0000000..8da96d3 --- /dev/null +++ b/prime_response_nsga2.py @@ -0,0 +1,60 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +from prime_response_scbo import load_rows + + +def prime(args: argparse.Namespace) -> None: + from simsopt_dfo.external_nsga2_checkpoint import ( + issue_candidates, + prime_state, + write_checkpoint, + ) + + rows = load_rows(args.responses) + observation = rows[0]["pareto_observation"] + configuration = { + "dimension": len(rows[0]["unit_x"]), + "objective_count": len(observation["values"]), + "constraint_count": len(observation["constraints"]), + "population_size": args.population, + "offspring_generations": args.generations, + "seed": args.seed, + "workers": args.workers, + "objective_scales": args.objective_scales, + "crossover_probability": 0.9, + "crossover_index": 15.0, + "mutation_probability": 1.0 / len(rows[0]["unit_x"]), + "mutation_index": 20.0, + } + state = prime_state(configuration, rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--responses", type=Path, required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--objective-scales", type=float, nargs="+", required=True) + root.add_argument("--population", type=int, default=16) + root.add_argument("--generations", type=int, default=4) + root.add_argument("--workers", type=int, default=8) + return root + + +def main() -> None: + prime(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/prime_response_scbo.py b/prime_response_scbo.py new file mode 100644 index 0000000..1b81329 --- /dev/null +++ b/prime_response_scbo.py @@ -0,0 +1,58 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def load_rows(root: Path) -> list[dict]: + rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] + rows.sort(key=lambda row: row["candidate_id"]) + if [row["candidate_id"] for row in rows] != list(range(len(rows))): + raise ValueError("SCBO priming responses must have contiguous candidate IDs") + if not rows or any(row["observation"] is None for row in rows): + raise ValueError("SCBO priming requires successful scalar observations") + return rows + + +def prime(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint + + rows = load_rows(args.responses) + observation = rows[0]["observation"] + configuration = { + "dimension": len(rows[0]["unit_x"]), + "constraint_count": len(observation["constraints"]), + "budget": len(rows) + args.new_calls, + "seed": args.seed, + "workers": args.workers, + "initial_points": max(2 * len(rows[0]["unit_x"]), args.workers), + "initial_length": args.initial_length, + } + state = prime_state(configuration, rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--responses", type=Path, required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--new-calls", type=int, required=True) + root.add_argument("--workers", type=int, default=8) + root.add_argument("--initial-length", type=float, default=0.2) + return root + + +def main() -> None: + prime(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh index 3d5c9c3..f15c414 100755 --- a/run_shell_candidate.sh +++ b/run_shell_candidate.sh @@ -80,13 +80,13 @@ python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ python3 "$CODE_ROOT/evaluate_direct_loss.py" \ --wout "$wout" \ --wout-sha256 "$wout_sha" \ - --out "$case_root/prompt_result" \ + --out "$case_root/short_result" \ --simple-executable "$DIRECT_SIMPLE_X" \ --simple-sha256 "$DIRECT_SIMPLE_SHA256" \ --particles "${PROMPT_PARTICLES:-128}" \ --seed "${PROMPT_SEED:-12345}" \ --birth-surface 0.25 \ - --prompt-time 0.001 \ + --prompt-time 0.0001 \ --trace-time "${PROMPT_TRACE_TIME:-0.0011}" "$DESC_PYTHON" "$CODE_ROOT/reactor_proxy_calibration.py" desc-worker \ @@ -100,10 +100,11 @@ python3 "$CODE_ROOT/build_shell_scbo_response.py" \ --shell "$proxy/shell.json" \ --reference-shell "$REFERENCE_SHELL" \ --shell-head "$SHELL_HEAD" \ - --prompt-result "$case_root/prompt_result/result.json" \ - --reference-prompt-times "$REFERENCE_PROMPT_TIMES" \ + --short-result "$case_root/short_result/result.json" \ + --reference-short-times "$REFERENCE_SHORT_TIMES" \ --gamma-c "$gamma_c" \ --reference-gamma-c "$REFERENCE_GAMMA_C" \ --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ + --early-tolerance "${EARLY_TOLERANCE:-0.005}" \ --late-tolerance "${LATE_TOLERANCE:-0.0}" \ --out "$case_root/response.json" diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py index 8de01bc..76590d3 100644 --- a/test_build_shell_scbo_response.py +++ b/test_build_shell_scbo_response.py @@ -1,10 +1,19 @@ +from pathlib import Path + import numpy as np -from build_shell_scbo_response import successful_response +from build_shell_scbo_response import successful_response, taxonomy_indicators + + +def direct(prompt=0.01, early=-0.02): + return { + "prompt": {"change": prompt, "paired_se": 0.02}, + "early": {"change": early, "paired_se": 0.03}, + "short": {"change": prompt + early, "paired_se": 0.025}, + } -def test_shell_response_targets_prompt_and_predicted_late_loss() -> None: - request = {"candidate_id": 7, "unit_x": [0.2, 0.8]} +def shells(): common = { "classifier": "topology", "shell_inner": 0.675, @@ -13,7 +22,7 @@ def test_shell_response_targets_prompt_and_predicted_late_loss() -> None: "surfaces": [0.25, 0.675, 0.8], "trace_time": 0.02, } - shell = { + candidate = { **common, "shift_shell_nonideal_volumes": [0.08, 0.07], "wout_sha256": "candidate-hash", @@ -23,43 +32,94 @@ def test_shell_response_targets_prompt_and_predicted_late_loss() -> None: "shift_shell_nonideal_volumes": [0.10, 0.09], "wout_sha256": "reference-hash", } + return candidate, reference + + +def head(): + return { + "feature": "topology_fixed_outer_shell_volume", + "slope": 2.0, + "status": "passed", + "target": "loss_1_100ms", + } + + +def test_taxonomy_assigns_exact_boundaries_to_later_windows(tmp_path: Path) -> None: + times = np.array( + [ + [1, 0.0], + [2, 0.000099], + [3, 0.0001], + [4, 0.000999], + [5, 0.001], + ] + ) + path = tmp_path / "times_lost.dat" + np.savetxt(path, times) + windows = taxonomy_indicators(path) + np.testing.assert_array_equal(windows["prompt"], [False, True, False, False, False]) + np.testing.assert_array_equal(windows["early"], [False, False, True, True, False]) + np.testing.assert_array_equal(windows["short"], windows["prompt"] | windows["early"]) + +def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> None: + shell, reference = shells() response = successful_response( - request, + {"candidate_id": 7, "unit_x": [0.2, 0.8], "generation": 2}, shell, reference, - { - "feature": "topology_fixed_outer_shell_volume", - "slope": 2.0, - "status": "passed", - }, - {"change": 0.01, "paired_se": 0.02}, + head(), + direct(), 0.004, 0.002, 0.005, + 0.005, 0.0, ) observation = response["observation"] - assert np.isclose(observation["value"], -0.03) + assert np.isclose(observation["value"], -0.05) + assert np.isclose(observation["variance"], 0.025**2) np.testing.assert_allclose( - observation["constraints"], [-0.04, -0.04, 0.005, 0.0] + observation["constraints"], [-0.04, -0.04, 0.005, -0.025, 0.0] ) np.testing.assert_allclose( - observation["constraint_variances"], [0.0, 0.0, 0.0004, 0.0] + response["pareto_observation"]["values"], [0.01, -0.02, -0.04] ) + assert response["generation"] == 2 assert response["metrics"]["predicted_total_change"] == observation["value"] - assert response["metrics"]["late_feature"] == "topology_fixed_outer_shell_volume" -def test_shell_response_rejects_escape_volume_head() -> None: - with np.testing.assert_raises_regex(ValueError, "not the fixed outer shell"): +def test_shell_response_uses_short_covariance_for_scalar_variance() -> None: + shell, reference = shells() + response = successful_response( + {"candidate_id": 1, "unit_x": [0.5]}, + shell, + reference, + head(), + direct(), + 0.002, + 0.002, + 0.1, + 0.1, + 0.1, + ) + assert np.isclose(response["observation"]["variance"], 0.025**2) + assert not np.isclose( + response["observation"]["variance"], 0.02**2 + 0.03**2 + ) + + +def test_shell_response_rejects_superseded_head() -> None: + shell, reference = shells() + with np.testing.assert_raises_regex(ValueError, "another loss window"): successful_response( {"candidate_id": 1, "unit_x": [0.5]}, - {}, - {}, - {"feature": "late_topology_escape", "slope": 1.0, "status": "passed"}, - {"change": 0.0, "paired_se": 0.0}, + shell, + reference, + {**head(), "target": "late_1_10ms_loss"}, + direct(), + 0.0, 0.0, 0.0, 0.0, diff --git a/test_prime_response_optimizers.py b/test_prime_response_optimizers.py new file mode 100644 index 0000000..c764d8b --- /dev/null +++ b/test_prime_response_optimizers.py @@ -0,0 +1,42 @@ +import json + +from advance_alpha_nsga2 import pending_responses +from prime_response_scbo import load_rows + + +def response(candidate_id): + return { + "candidate_id": candidate_id, + "unit_x": [0.5, 0.5], + "status": "ok", + "failure_kind": None, + "observation": { + "value": 0.0, + "variance": 0.0, + "constraints": [-1.0], + "constraint_variances": [0.0], + }, + "pareto_observation": { + "values": [0.0, 0.0, 0.0], + "variances": [0.0, 0.0, 0.0], + "constraints": [-1.0], + "constraint_variances": [0.0], + }, + } + + +def test_load_rows_requires_contiguous_successes(tmp_path): + for candidate_id in range(2): + case = tmp_path / str(candidate_id) + case.mkdir() + (case / "response.json").write_text(json.dumps(response(candidate_id))) + assert [row["candidate_id"] for row in load_rows(tmp_path)] == [0, 1] + + +def test_nsga_pending_responses_preserves_generation(tmp_path): + case = tmp_path / "case" + case.mkdir() + row = {**response(5), "generation": 2} + (case / "response.json").write_text(json.dumps(row)) + state = {"pending": [{"candidate_id": 5}]} + assert pending_responses(state, tmp_path) == [row] From ba051a2431af7a49717243ca9a427902d4b6478a Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 15:41:50 +0200 Subject: [PATCH 088/112] Make shell worker retries recover partial designs --- run_shell_candidate.sh | 3 ++- test_run_shell_candidate.py | 2 ++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh index f15c414..2aca36e 100755 --- a/run_shell_candidate.sh +++ b/run_shell_candidate.sh @@ -43,7 +43,8 @@ fi wout=$case_root/wout_${case_name}.nc wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) proxy=$case_root/shell_proxy -if ! test -d "$proxy/design"; then +if ! test -f "$proxy/design/manifest.json"; then + rm -rf "$proxy/design" python3 "$CODE_ROOT/generate_spatial_grid.py" \ --wout "$wout" \ --out "$proxy/design" \ diff --git a/test_run_shell_candidate.py b/test_run_shell_candidate.py index 03f87ad..caf7e75 100644 --- a/test_run_shell_candidate.py +++ b/test_run_shell_candidate.py @@ -11,6 +11,8 @@ def test_shell_candidate_uses_fixed_shell_and_short_prompt_trace() -> None: assert "--birth-surface 0.25" in text assert "--trace-time \"${PROMPT_TRACE_TIME:-0.0011}\"" in text assert "--classifier topology" in text + assert 'test -f "$proxy/design/manifest.json"' in text + assert 'rm -rf "$proxy/design"' in text assert "--classifier jpar" not in text assert "escape" not in text.lower() assert "fractal" not in text.lower() From 8f670dfba3a065181d77ced7e9c7a7af827e87ba Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 18:28:30 +0200 Subject: [PATCH 089/112] Optimize calibrated total alpha loss --- build_shell_scbo_response.py | 22 ++------- rebuild_shell_total_scbo.py | 81 +++++++++++++++++++++++++++++++ test_build_shell_scbo_response.py | 25 ++++++++-- test_rebuild_shell_total_scbo.py | 58 ++++++++++++++++++++++ 4 files changed, 165 insertions(+), 21 deletions(-) create mode 100644 rebuild_shell_total_scbo.py create mode 100644 test_rebuild_shell_total_scbo.py diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py index 219b95b..2e05b02 100644 --- a/build_shell_scbo_response.py +++ b/build_shell_scbo_response.py @@ -131,29 +131,14 @@ def successful_response( short_variance = float(direct["short"]["paired_se"]) ** 2 predicted_total = prompt_mean + early_mean + late_mean gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) - scalar_constraints = [ - *(late - late_tolerance).tolist(), - prompt_mean - prompt_tolerance, - early_mean - early_tolerance, - float(gamma_c - gamma_limit), - ] - scalar_names = [ - *(f"late_shell_prediction_shift_{index}" for index in range(len(late))), - "prompt_loss_change", - "early_loss_change", - "gamma_c_s03", - ] + scalar_constraints = [float(gamma_c - gamma_limit)] + scalar_names = ["gamma_c_s03"] response = base_response(request, "ok", None) response["observation"] = { "value": predicted_total, "variance": short_variance + late_variance, "constraints": scalar_constraints, - "constraint_variances": [ - *([0.0] * len(late)), - float(direct["prompt"]["paired_se"]) ** 2, - float(direct["early"]["paired_se"]) ** 2, - 0.0, - ], + "constraint_variances": [0.0], } response["pareto_observation"] = { "values": [prompt_mean, early_mean, late_mean], @@ -179,6 +164,7 @@ def successful_response( "late_feature": shell_head["feature"], "late_predictions": late.tolist(), "late_tolerance": late_tolerance, + "loss_component_limits_enforced": False, "prompt_change": prompt_mean, "prompt_paired_se": float(direct["prompt"]["paired_se"]), "prompt_tolerance": prompt_tolerance, diff --git a/rebuild_shell_total_scbo.py b/rebuild_shell_total_scbo.py new file mode 100644 index 0000000..b3a7c96 --- /dev/null +++ b/rebuild_shell_total_scbo.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + + +def total_loss_row(response: dict) -> dict: + row = dict(response) + observation = response.get("observation") + if observation is None: + return row + guard = response.get("pareto_observation") + if guard is None or len(guard["constraints"]) != 1: + raise ValueError("shell response must contain the Gamma-c guard") + row["observation"] = { + "value": float(observation["value"]), + "variance": float(observation["variance"]), + "constraints": [float(guard["constraints"][0])], + "constraint_variances": [float(guard["constraint_variances"][0])], + } + return row + + +def load_responses(roots: list[Path]) -> list[dict]: + by_id = {} + for root in roots: + for path in root.glob("*/response.json"): + response = json.loads(path.read_text()) + candidate_id = int(response["candidate_id"]) + if candidate_id in by_id and by_id[candidate_id] != response: + raise ValueError(f"conflicting responses for candidate {candidate_id}") + by_id[candidate_id] = response + rows = [total_loss_row(by_id[candidate_id]) for candidate_id in sorted(by_id)] + if [row["candidate_id"] for row in rows] != list(range(len(rows))): + raise ValueError("shell responses must have contiguous candidate IDs") + return rows + + +def rebuild(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint + + rows = load_responses(args.responses) + if not rows or len(rows) > args.budget: + raise ValueError("completed response count must be between one and the budget") + configuration = { + "dimension": len(rows[0]["unit_x"]), + "constraint_count": 1, + "budget": args.budget, + "seed": args.seed, + "workers": args.workers, + "initial_points": max(len(rows), 2 * len(rows[0]["unit_x"]), args.workers), + "initial_length": args.initial_length, + } + state = prime_state(configuration, rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--responses", type=Path, nargs="+", required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--budget", type=int, required=True) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--workers", type=int, default=8) + root.add_argument("--initial-length", type=float, default=0.2) + return root + + +def main() -> None: + rebuild(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py index 76590d3..bbc64e7 100644 --- a/test_build_shell_scbo_response.py +++ b/test_build_shell_scbo_response.py @@ -80,9 +80,9 @@ def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> observation = response["observation"] assert np.isclose(observation["value"], -0.05) assert np.isclose(observation["variance"], 0.025**2) - np.testing.assert_allclose( - observation["constraints"], [-0.04, -0.04, 0.005, -0.025, 0.0] - ) + np.testing.assert_allclose(observation["constraints"], [0.0]) + assert response["metrics"]["scalar_constraint_names"] == ["gamma_c_s03"] + assert not response["metrics"]["loss_component_limits_enforced"] np.testing.assert_allclose( response["pareto_observation"]["values"], [0.01, -0.02, -0.04] ) @@ -90,6 +90,25 @@ def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> assert response["metrics"]["predicted_total_change"] == observation["value"] +def test_shell_response_allows_loss_window_tradeoffs_in_scalar_search() -> None: + shell, reference = shells() + response = successful_response( + {"candidate_id": 8, "unit_x": [0.4, 0.6]}, + shell, + reference, + head(), + direct(prompt=0.03, early=0.02), + 0.003, + 0.002, + 0.0, + 0.0, + 0.0, + ) + + assert np.isclose(response["observation"]["value"], 0.01) + assert response["observation"]["constraints"] == [-0.001] + + def test_shell_response_uses_short_covariance_for_scalar_variance() -> None: shell, reference = shells() response = successful_response( diff --git a/test_rebuild_shell_total_scbo.py b/test_rebuild_shell_total_scbo.py new file mode 100644 index 0000000..b14a22d --- /dev/null +++ b/test_rebuild_shell_total_scbo.py @@ -0,0 +1,58 @@ +import json + +import pytest + +from rebuild_shell_total_scbo import load_responses, total_loss_row + + +def response(candidate_id, constraints=None): + observation = None + pareto = None + if constraints is not None: + observation = { + "value": -0.03, + "variance": 0.002, + "constraints": constraints, + "constraint_variances": [0.0] * len(constraints), + } + pareto = { + "values": [0.01, 0.02, -0.06], + "variances": [0.0, 0.0, 0.0], + "constraints": [-0.004], + "constraint_variances": [0.0], + } + return { + "candidate_id": candidate_id, + "unit_x": [0.4, 0.6], + "observation": observation, + "pareto_observation": pareto, + "status": "ok" if observation else "failed", + "failure_kind": None if observation else "equilibrium_failure", + } + + +def test_total_loss_row_keeps_value_and_only_gamma_guard(): + row = total_loss_row(response(2, [-0.1, 0.2, -0.3, 0.4, -0.004])) + assert row["observation"] == { + "value": -0.03, + "variance": 0.002, + "constraints": [-0.004], + "constraint_variances": [0.0], + } + + +def test_load_responses_combines_roots_and_requires_contiguous_ids(tmp_path): + roots = [tmp_path / "first", tmp_path / "second"] + for root, candidate_id in zip(roots, (0, 1), strict=True): + case = root / f"candidate-{candidate_id:08d}" + case.mkdir(parents=True) + (case / "response.json").write_text(json.dumps(response(candidate_id, [0.0]))) + assert [row["candidate_id"] for row in load_responses(roots)] == [0, 1] + + old = roots[1] / "candidate-00000001/response.json" + old.unlink() + case = roots[1] / "candidate-00000002" + case.mkdir() + (case / "response.json").write_text(json.dumps(response(2, [0.0]))) + with pytest.raises(ValueError, match="contiguous"): + load_responses(roots) From 4ed813c063102f7658ae994af9b2bd5b2deac5a8 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 14 Jul 2026 19:26:39 +0200 Subject: [PATCH 090/112] Remove fast-ion proxy acquisition guard --- build_shell_scbo_response.py | 8 ++++---- rebuild_shell_total_scbo.py | 7 ++----- test_build_shell_scbo_response.py | 7 ++++--- test_rebuild_shell_total_scbo.py | 4 ++-- 4 files changed, 12 insertions(+), 14 deletions(-) diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py index 2e05b02..56af0fd 100644 --- a/build_shell_scbo_response.py +++ b/build_shell_scbo_response.py @@ -131,8 +131,8 @@ def successful_response( short_variance = float(direct["short"]["paired_se"]) ** 2 predicted_total = prompt_mean + early_mean + late_mean gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) - scalar_constraints = [float(gamma_c - gamma_limit)] - scalar_names = ["gamma_c_s03"] + scalar_constraints = [-1.0] + scalar_names = ["always_feasible"] response = base_response(request, "ok", None) response["observation"] = { "value": predicted_total, @@ -147,12 +147,12 @@ def successful_response( float(direct["early"]["paired_se"]) ** 2, late_variance, ], - "constraints": [float(gamma_c - gamma_limit)], + "constraints": [-1.0], "constraint_variances": [0.0], } response["metrics"] = { "scalar_constraint_names": scalar_names, - "pareto_constraint_names": ["gamma_c_s03"], + "pareto_constraint_names": ["always_feasible"], "pareto_objective_names": [ "prompt_0_0p1ms_change", "early_0p1_1ms_change", diff --git a/rebuild_shell_total_scbo.py b/rebuild_shell_total_scbo.py index b3a7c96..3d114b9 100644 --- a/rebuild_shell_total_scbo.py +++ b/rebuild_shell_total_scbo.py @@ -11,14 +11,11 @@ def total_loss_row(response: dict) -> dict: observation = response.get("observation") if observation is None: return row - guard = response.get("pareto_observation") - if guard is None or len(guard["constraints"]) != 1: - raise ValueError("shell response must contain the Gamma-c guard") row["observation"] = { "value": float(observation["value"]), "variance": float(observation["variance"]), - "constraints": [float(guard["constraints"][0])], - "constraint_variances": [float(guard["constraint_variances"][0])], + "constraints": [-1.0], + "constraint_variances": [0.0], } return row diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py index bbc64e7..0670cca 100644 --- a/test_build_shell_scbo_response.py +++ b/test_build_shell_scbo_response.py @@ -80,8 +80,8 @@ def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> observation = response["observation"] assert np.isclose(observation["value"], -0.05) assert np.isclose(observation["variance"], 0.025**2) - np.testing.assert_allclose(observation["constraints"], [0.0]) - assert response["metrics"]["scalar_constraint_names"] == ["gamma_c_s03"] + np.testing.assert_allclose(observation["constraints"], [-1.0]) + assert response["metrics"]["scalar_constraint_names"] == ["always_feasible"] assert not response["metrics"]["loss_component_limits_enforced"] np.testing.assert_allclose( response["pareto_observation"]["values"], [0.01, -0.02, -0.04] @@ -106,7 +106,8 @@ def test_shell_response_allows_loss_window_tradeoffs_in_scalar_search() -> None: ) assert np.isclose(response["observation"]["value"], 0.01) - assert response["observation"]["constraints"] == [-0.001] + assert response["observation"]["constraints"] == [-1.0] + assert response["metrics"]["gamma_c_s03"] == 0.003 def test_shell_response_uses_short_covariance_for_scalar_variance() -> None: diff --git a/test_rebuild_shell_total_scbo.py b/test_rebuild_shell_total_scbo.py index b14a22d..ef00412 100644 --- a/test_rebuild_shell_total_scbo.py +++ b/test_rebuild_shell_total_scbo.py @@ -31,12 +31,12 @@ def response(candidate_id, constraints=None): } -def test_total_loss_row_keeps_value_and_only_gamma_guard(): +def test_total_loss_row_keeps_value_without_physical_proxy_guard(): row = total_loss_row(response(2, [-0.1, 0.2, -0.3, 0.4, -0.004])) assert row["observation"] == { "value": -0.03, "variance": 0.002, - "constraints": [-0.004], + "constraints": [-1.0], "constraint_variances": [0.0], } From 03243a804131bdd0dace55dbd7df533d17fd6500 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 20:00:40 +0200 Subject: [PATCH 091/112] Cap Shell Proxy And Submit Validation --- build_shell_scbo_response.py | 42 +++++++++++++++++++++++++++---- run_shell_candidate.sh | 11 ++++++++ test_build_shell_scbo_response.py | 37 ++++++++++++++++++++++++--- 3 files changed, 81 insertions(+), 9 deletions(-) diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py index 56af0fd..986258e 100644 --- a/build_shell_scbo_response.py +++ b/build_shell_scbo_response.py @@ -65,7 +65,10 @@ def paired_direct_changes( reference = taxonomy_indicators(reference_times, prompt_end, early_end) candidate = taxonomy_indicators(candidate_times, prompt_end, early_end) particles = int(result["direct"]["particles"]) - if any(len(values) != particles for values in (*reference.values(), *candidate.values())): + if any( + len(values) != particles + for values in (*reference.values(), *candidate.values()) + ): raise ValueError("candidate and reference short particle counts differ") return { name: paired_summary(reference[name], candidate[name]) @@ -93,7 +96,7 @@ def paired_shell_change(candidate: dict, reference: dict, slope: float) -> np.nd return slope * (left - right) -def validate_head(shell_head: dict) -> float: +def validate_head(shell_head: dict) -> dict[str, float]: if shell_head.get("feature") != "topology_fixed_outer_shell_volume": raise ValueError("frozen late head is not the fixed outer shell volume") if shell_head.get("status") != "passed": @@ -103,7 +106,19 @@ def validate_head(shell_head: dict) -> float: slope = float(shell_head["slope"]) if not np.isfinite(slope) or slope <= 0.0: raise ValueError("fixed outer shell slope must be positive") - return slope + proxy_reference = float(shell_head["proxy_reference"]) + proxy_floor = float(shell_head["proxy_floor"]) + late_reference = float(shell_head["late_reference"]) + if not 0.0 < proxy_floor < proxy_reference < 1.0: + raise ValueError("fixed outer shell floor must be below the reference") + if not 0.0 < late_reference < 1.0: + raise ValueError("late reference loss must be a probability") + return { + "slope": slope, + "proxy_reference": proxy_reference, + "proxy_floor": proxy_floor, + "late_reference": late_reference, + } def successful_response( @@ -118,12 +133,23 @@ def successful_response( early_tolerance: float, late_tolerance: float, ) -> dict: - slope = validate_head(shell_head) + calibration = validate_head(shell_head) if min(prompt_tolerance, early_tolerance, late_tolerance) < 0.0: raise ValueError("loss tolerances must be nonnegative") if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): raise ValueError("Gamma-c values must be finite") - late = paired_shell_change(shell, reference_shell, slope) + raw_shell_change = paired_shell_change(shell, reference_shell, 1.0) + reference_proxy = float(np.mean(reference_shell["shift_shell_nonideal_volumes"])) + if not np.isclose( + reference_proxy, calibration["proxy_reference"], rtol=0.0, atol=1.0e-12 + ): + raise ValueError("reference shell differs from the calibrated proxy reference") + absolute_proxy = reference_proxy + float(np.mean(raw_shell_change)) + floor_active = absolute_proxy <= calibration["proxy_floor"] + if floor_active: + late = np.full_like(raw_shell_change, -calibration["late_reference"]) + else: + late = calibration["slope"] * raw_shell_change late_mean = float(np.mean(late)) late_variance = float(np.var(late, ddof=1) / len(late)) prompt_mean = float(direct["prompt"]["change"]) @@ -162,6 +188,12 @@ def successful_response( "early_end": EARLY_END, "late_target_end": 0.1, "late_feature": shell_head["feature"], + "late_slope": calibration["slope"], + "late_proxy_absolute": absolute_proxy, + "late_proxy_reference": calibration["proxy_reference"], + "late_calibration_floor": calibration["proxy_floor"], + "late_reference_fraction": calibration["late_reference"], + "late_floor_active": floor_active, "late_predictions": late.tolist(), "late_tolerance": late_tolerance, "loss_component_limits_enforced": False, diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh index 2aca36e..8a3bc63 100755 --- a/run_shell_candidate.sh +++ b/run_shell_candidate.sh @@ -109,3 +109,14 @@ python3 "$CODE_ROOT/build_shell_scbo_response.py" \ --early-tolerance "${EARLY_TOLERANCE:-0.005}" \ --late-tolerance "${LATE_TOLERANCE:-0.0}" \ --out "$case_root/response.json" + +if test "${INCREMENTAL_VALIDATION_SUBMIT:-0}" = 1; then + : "${INCREMENTAL_VALIDATION_SCRIPT:?}" + if ! test -f "$case_root/validation.job.id"; then + validation_job=$(sbatch --parsable --array=0-3%4 \ + --export="ALL,CANDIDATE_ID=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))[\"candidate_id\"])' "$case_root/request.json"),CANDIDATE_ROOT=$case_root,WOUT_NAME=$(basename "$wout"),WOUT_SHA=$wout_sha" \ + "$INCREMENTAL_VALIDATION_SCRIPT") + validation_job=${validation_job%%;*} + printf '%s\n' "$validation_job" > "$case_root/validation.job.id" + fi +fi diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py index 0670cca..3ff457c 100644 --- a/test_build_shell_scbo_response.py +++ b/test_build_shell_scbo_response.py @@ -39,6 +39,9 @@ def head(): return { "feature": "topology_fixed_outer_shell_volume", "slope": 2.0, + "proxy_reference": 0.095, + "proxy_floor": 0.05, + "late_reference": 0.1, "status": "passed", "target": "loss_1_100ms", } @@ -59,7 +62,9 @@ def test_taxonomy_assigns_exact_boundaries_to_later_windows(tmp_path: Path) -> N windows = taxonomy_indicators(path) np.testing.assert_array_equal(windows["prompt"], [False, True, False, False, False]) np.testing.assert_array_equal(windows["early"], [False, False, True, True, False]) - np.testing.assert_array_equal(windows["short"], windows["prompt"] | windows["early"]) + np.testing.assert_array_equal( + windows["short"], windows["prompt"] | windows["early"] + ) def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> None: @@ -88,6 +93,32 @@ def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> ) assert response["generation"] == 2 assert response["metrics"]["predicted_total_change"] == observation["value"] + assert not response["metrics"]["late_floor_active"] + + +def test_shell_response_caps_late_loss_at_calibration_floor() -> None: + shell, reference = shells() + shell["shift_shell_nonideal_volumes"] = [0.04, 0.04] + response = successful_response( + {"candidate_id": 9, "unit_x": [0.2, 0.8]}, + shell, + reference, + head(), + direct(prompt=0.0, early=0.0), + 0.004, + 0.002, + 0.005, + 0.005, + 0.0, + ) + + assert response["metrics"]["late_floor_active"] + np.testing.assert_allclose(response["metrics"]["late_predictions"], [-0.1, -0.1]) + assert response["observation"]["value"] == -0.1 + assert ( + response["observation"]["variance"] + == direct(0.0, 0.0)["short"]["paired_se"] ** 2 + ) def test_shell_response_allows_loss_window_tradeoffs_in_scalar_search() -> None: @@ -125,9 +156,7 @@ def test_shell_response_uses_short_covariance_for_scalar_variance() -> None: 0.1, ) assert np.isclose(response["observation"]["variance"], 0.025**2) - assert not np.isclose( - response["observation"]["variance"], 0.02**2 + 0.03**2 - ) + assert not np.isclose(response["observation"]["variance"], 0.02**2 + 0.03**2) def test_shell_response_rejects_superseded_head() -> None: From 2b5b77eb2bb67ce4629bffa46092592704fbc1ea Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 20:39:33 +0200 Subject: [PATCH 092/112] Pass Validation Metadata Positionally --- run_shell_candidate.sh | 5 +++-- test_run_shell_candidate.py | 7 +++++++ 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh index 8a3bc63..b9ad8c0 100755 --- a/run_shell_candidate.sh +++ b/run_shell_candidate.sh @@ -113,9 +113,10 @@ python3 "$CODE_ROOT/build_shell_scbo_response.py" \ if test "${INCREMENTAL_VALIDATION_SUBMIT:-0}" = 1; then : "${INCREMENTAL_VALIDATION_SCRIPT:?}" if ! test -f "$case_root/validation.job.id"; then + candidate_id=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["candidate_id"])' "$case_root/request.json") validation_job=$(sbatch --parsable --array=0-3%4 \ - --export="ALL,CANDIDATE_ID=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))[\"candidate_id\"])' "$case_root/request.json"),CANDIDATE_ROOT=$case_root,WOUT_NAME=$(basename "$wout"),WOUT_SHA=$wout_sha" \ - "$INCREMENTAL_VALIDATION_SCRIPT") + "$INCREMENTAL_VALIDATION_SCRIPT" \ + "$candidate_id" "$case_root" "$(basename "$wout")" "$wout_sha") validation_job=${validation_job%%;*} printf '%s\n' "$validation_job" > "$case_root/validation.job.id" fi diff --git a/test_run_shell_candidate.py b/test_run_shell_candidate.py index caf7e75..521632c 100644 --- a/test_run_shell_candidate.py +++ b/test_run_shell_candidate.py @@ -16,3 +16,10 @@ def test_shell_candidate_uses_fixed_shell_and_short_prompt_trace() -> None: assert "--classifier jpar" not in text assert "escape" not in text.lower() assert "fractal" not in text.lower() + + +def test_incremental_validation_metadata_uses_script_arguments() -> None: + text = Path("run_shell_candidate.sh").read_text() + + assert '"$candidate_id" "$case_root" "$(basename "$wout")" "$wout_sha"' in text + assert '--export="ALL,CANDIDATE_ID=' not in text From 83e0b60b7d390d9478dd31284c75c1436abfa2a3 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 21:58:24 +0200 Subject: [PATCH 093/112] Replace Proxy Search With Direct Alpha Loss --- README.md | 16 +- advance_alpha_nsga2.py | 50 -- analyze_direct_promotions.py | 197 ------- analyze_direct_scout.py | 125 ----- analyze_reactor_calibration.py | 243 --------- build_classifier_scbo_response.py | 220 -------- build_direct_scbo_response.py | 120 +++++ build_resolved_scbo_priming.py | 82 --- build_scbo_response.py | 89 --- build_shell_scbo_response.py | 282 ---------- build_spatial_manifest.py | 46 -- calibrate_classifier_proxy.py | 432 --------------- classifier_proxy.py | 132 ----- compare_barrier_overlap.py | 36 -- convert_spatial_reference.py | 21 - evaluate_barrier_proxy.py | 119 ---- evaluate_classifier_proxy.py | 74 --- evaluate_direct_loss.py | 18 +- evaluate_spatial_atlas.py | 77 --- evaluate_spatial_surface.py | 28 - evaluate_threshold_loss.py | 117 ---- evaluate_vmec_geometry.py | 71 +++ execution_record.py | 30 ++ freeze_classifier_heads.py | 93 ---- generate_spatial_grid.py | 34 -- loss_threshold_objective.py | 60 --- main.py | 566 +------------------ plot_s025_promotion.py | 68 --- plot_spatial_evolution.py | 167 ------ plot_spatial_validation.py | 80 --- prime_alpha_scbo.py | 149 ----- prime_classifier_scbo.py | 69 --- prime_direct_scbo.py | 174 ++++++ prime_response_nsga2.py | 60 --- prime_response_scbo.py | 58 -- reactor_proxy_calibration.py | 462 ---------------- reactor_proxy_slurm.py | 98 ---- rebuild_shell_total_scbo.py | 78 --- run_classifier_candidate.sh | 111 ---- run_direct_reference.sh | 45 -- run_direct_scbo_candidate.sh | 75 +++ run_scbo_candidate.sh | 46 -- run_shell_candidate.sh | 123 ----- run_spatial_surface.sh | 28 - scripts/compare_simple_neat.py | 236 -------- scripts/plot_compare_simple_neat.py | 103 ---- scripts/plot_metric_history.py | 106 ---- scripts/plot_topology_surface.py | 252 --------- simple_barrier.py | 576 -------------------- simple_direct.py | 208 +++++++ spatial_atlas.py | 222 -------- spatial_barrier.py | 309 ----------- spatial_grid.py | 717 ------------------------- test_advance_alpha_scbo.py | 29 - test_analyze_direct_promotions.py | 110 ---- test_analyze_direct_scout.py | 30 -- test_analyze_reactor_calibration.py | 64 --- test_build_classifier_scbo_response.py | 91 ---- test_build_resolved_scbo_priming.py | 52 -- test_build_scbo_response.py | 56 -- test_build_shell_scbo_response.py | 176 ------ test_build_spatial_manifest.py | 57 -- test_calibrate_classifier_proxy.py | 102 ---- test_classifier_proxy.py | 57 -- test_direct_scbo_study.py | 49 ++ test_evaluate_classifier_proxy.py | 34 -- test_evaluate_spatial_surface.py | 20 - test_freeze_classifier_heads.py | 69 --- test_plot_s025_promotion.py | 35 -- test_plot_spatial_evolution.py | 55 -- test_plot_spatial_validation.py | 27 - test_plot_topology_surface.py | 51 -- test_prime_alpha_scbo.py | 74 --- test_prime_classifier_scbo.py | 51 -- test_prime_response_optimizers.py | 42 -- test_reactor_proxy_calibration.py | 84 --- test_rebuild_shell_total_scbo.py | 58 -- test_run_classifier_candidate.py | 14 - test_run_direct_reference.py | 56 -- test_run_shell_candidate.py | 25 - test_run_spatial_surface.py | 22 - test_simple_barrier.py | 193 ------- test_simple_direct.py | 24 + test_spatial_atlas.py | 81 --- test_spatial_barrier.py | 125 ----- test_spatial_grid.py | 133 ----- test_threshold_loss.py | 85 --- test_validate_classifier_heads.py | 68 --- validate_classifier_heads.py | 125 ----- 89 files changed, 780 insertions(+), 9642 deletions(-) delete mode 100644 advance_alpha_nsga2.py delete mode 100644 analyze_direct_promotions.py delete mode 100644 analyze_direct_scout.py delete mode 100644 analyze_reactor_calibration.py delete mode 100644 build_classifier_scbo_response.py create mode 100755 build_direct_scbo_response.py delete mode 100644 build_resolved_scbo_priming.py delete mode 100644 build_scbo_response.py delete mode 100644 build_shell_scbo_response.py delete mode 100755 build_spatial_manifest.py delete mode 100644 calibrate_classifier_proxy.py delete mode 100644 classifier_proxy.py delete mode 100644 compare_barrier_overlap.py delete mode 100644 convert_spatial_reference.py delete mode 100644 evaluate_barrier_proxy.py delete mode 100644 evaluate_classifier_proxy.py delete mode 100644 evaluate_spatial_atlas.py delete mode 100644 evaluate_spatial_surface.py delete mode 100644 evaluate_threshold_loss.py create mode 100755 evaluate_vmec_geometry.py create mode 100644 execution_record.py delete mode 100644 freeze_classifier_heads.py delete mode 100644 generate_spatial_grid.py delete mode 100644 loss_threshold_objective.py delete mode 100644 plot_s025_promotion.py delete mode 100644 plot_spatial_evolution.py delete mode 100644 plot_spatial_validation.py delete mode 100644 prime_alpha_scbo.py delete mode 100644 prime_classifier_scbo.py create mode 100755 prime_direct_scbo.py delete mode 100644 prime_response_nsga2.py delete mode 100644 prime_response_scbo.py delete mode 100644 reactor_proxy_calibration.py delete mode 100644 reactor_proxy_slurm.py delete mode 100644 rebuild_shell_total_scbo.py delete mode 100755 run_classifier_candidate.sh delete mode 100755 run_direct_reference.sh create mode 100755 run_direct_scbo_candidate.sh delete mode 100755 run_scbo_candidate.sh delete mode 100755 run_shell_candidate.sh delete mode 100755 run_spatial_surface.sh delete mode 100644 scripts/compare_simple_neat.py delete mode 100644 scripts/plot_compare_simple_neat.py delete mode 100644 scripts/plot_metric_history.py delete mode 100644 scripts/plot_topology_surface.py delete mode 100644 simple_barrier.py create mode 100644 simple_direct.py delete mode 100644 spatial_atlas.py delete mode 100644 spatial_barrier.py delete mode 100644 spatial_grid.py delete mode 100644 test_advance_alpha_scbo.py delete mode 100644 test_analyze_direct_promotions.py delete mode 100644 test_analyze_direct_scout.py delete mode 100644 test_analyze_reactor_calibration.py delete mode 100644 test_build_classifier_scbo_response.py delete mode 100644 test_build_resolved_scbo_priming.py delete mode 100644 test_build_scbo_response.py delete mode 100644 test_build_shell_scbo_response.py delete mode 100644 test_build_spatial_manifest.py delete mode 100644 test_calibrate_classifier_proxy.py delete mode 100644 test_classifier_proxy.py create mode 100644 test_direct_scbo_study.py delete mode 100644 test_evaluate_classifier_proxy.py delete mode 100644 test_evaluate_spatial_surface.py delete mode 100644 test_freeze_classifier_heads.py delete mode 100644 test_plot_s025_promotion.py delete mode 100644 test_plot_spatial_evolution.py delete mode 100644 test_plot_spatial_validation.py delete mode 100644 test_plot_topology_surface.py delete mode 100644 test_prime_alpha_scbo.py delete mode 100644 test_prime_classifier_scbo.py delete mode 100644 test_prime_response_optimizers.py delete mode 100644 test_reactor_proxy_calibration.py delete mode 100644 test_rebuild_shell_total_scbo.py delete mode 100644 test_run_classifier_candidate.py delete mode 100644 test_run_direct_reference.py delete mode 100644 test_run_shell_candidate.py delete mode 100644 test_run_spatial_surface.py delete mode 100644 test_simple_barrier.py create mode 100644 test_simple_direct.py delete mode 100644 test_spatial_atlas.py delete mode 100644 test_spatial_barrier.py delete mode 100644 test_spatial_grid.py delete mode 100644 test_threshold_loss.py delete mode 100644 test_validate_classifier_heads.py delete mode 100644 validate_classifier_heads.py diff --git a/README.md b/README.md index 62cf13f..f5bb3ab 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,16 @@ # EPoptimization -Energetic Particle Stellarator Optimization + +This branch runs a direct collisionless alpha-loss study. It minimizes the +measured 100 ms loss fraction for 256 deterministic 3.5 MeV alpha particles +born at `s = 0.25`. Mirror ratio and maximum elongation are broad feasibility +constraints; proxy, classifier, Gamma-c, and effective-ripple quantities do +not enter the objective. + +`main.py` primes constrained TuRBO/SCBO from completed direct observations. +`generate_scbo_candidates.py` maps requests through the bounded ALPES-centered +eight-dimensional chart, and `run_direct_scbo_candidate.sh` evaluates VMEC, +geometry feasibility, and the pinned SIMPLE direct metric. + +The campaign contract, exact executable hashes, provenance, and cluster +orchestration live in the companion `alpha-loss-optimization-data` repository +under `runs/alpha_direct_turbo_v1/`. diff --git a/advance_alpha_nsga2.py b/advance_alpha_nsga2.py deleted file mode 100644 index a3ccfbe..0000000 --- a/advance_alpha_nsga2.py +++ /dev/null @@ -1,50 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def pending_responses(state: dict, root: Path) -> list[dict]: - pending = {row["candidate_id"] for row in state["pending"]} - rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] - selected = sorted( - (row for row in rows if row["candidate_id"] in pending), - key=lambda row: row["candidate_id"], - ) - if {row["candidate_id"] for row in selected} != pending: - raise ValueError("NSGA-II response wave does not cover every pending candidate") - return selected - - -def advance(args: argparse.Namespace) -> None: - from simsopt_dfo.external_nsga2_checkpoint import ( - complete_candidates, - issue_candidates, - write_checkpoint, - ) - - state = json.loads(args.state.read_text()) - state = complete_candidates(state, pending_responses(state, args.responses)) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--state", type=Path, required=True) - root.add_argument("--responses", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - return root - - -def main() -> None: - advance(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/analyze_direct_promotions.py b/analyze_direct_promotions.py deleted file mode 100644 index 726dc6e..0000000 --- a/analyze_direct_promotions.py +++ /dev/null @@ -1,197 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from collections import defaultdict -from pathlib import Path - -import numpy as np - -from analyze_direct_scout import loss_indicators, paired_summary, window_counts - - -SIMPLE_SHA256 = "cb4a8970c406a817fce12fb12d129141b43ef3046562edb66bc5f447da7fc937" -BASE_WOUT_SHA256 = "f7a37a943a0067e5550b01945a7f91e82d13fd0dd2a3eb95afb55b641e9ffba3" - - -def read_manifest(path: Path) -> dict[int, list[dict]]: - candidates = defaultdict(list) - for line in path.read_text().splitlines(): - case, candidate, _wout, wout_sha, seed = line.split("\t") - candidates[int(candidate)].append( - {"case": case, "wout_sha256": wout_sha, "seed": int(seed)} - ) - if not candidates: - raise ValueError("promotion manifest is empty") - return dict(candidates) - - -def validate_result( - path: Path, - particles: int, - seed: int, - wout_sha256: str, - birth_surface: float, -) -> dict: - result = json.loads(path.read_text()) - expected = { - "status": "ok", - "particles": particles, - "seed": seed, - "wout_sha256": wout_sha256, - "simple_sha256": SIMPLE_SHA256, - "birth_surface": birth_surface, - "prompt_time": 0.001, - "trace_time": 0.3, - } - mismatches = { - key: (result.get(key), value) - for key, value in expected.items() - if result.get(key) != value - } - if mismatches: - raise ValueError(f"invalid direct result contract in {path}: {mismatches}") - return result - - -def load_case( - path: Path, - particles: int, - seed: int, - wout_sha256: str, - birth_surface: float, -) -> dict: - result = validate_result( - path / "result.json", particles, seed, wout_sha256, birth_surface - ) - windows = loss_indicators(path / "direct" / "times_lost.dat", 0.001, 0.3) - if len(windows["total"]) != particles: - raise ValueError(f"particle count differs in {path}") - counts = window_counts(windows) - for name in ("total", "prompt", "late"): - if result["direct"][f"{name}_count"] != counts[name]["count"]: - raise ValueError(f"stored {name} count differs in {path}") - return windows - - -def compare_windows(reference: dict, candidate: dict) -> dict: - return { - name: { - **paired_summary(reference[name], candidate[name]), - "reference": window_counts({name: reference[name]})[name], - "candidate": window_counts({name: candidate[name]})[name], - } - for name in ("total", "prompt", "late") - } - - -def concatenate(cases: list[dict], name: str) -> np.ndarray: - return np.concatenate([case[name] for case in cases]) - - -def summarize_candidate( - entries: list[dict], args: argparse.Namespace -) -> dict: - references = [] - candidates = [] - per_seed = {} - for entry in sorted(entries, key=lambda item: item["seed"]): - seed = entry["seed"] - reference_case = args.reference_case_template.format(seed=seed) - if Path(reference_case).name != reference_case: - raise ValueError("reference case template must produce one directory name") - reference = load_case( - args.reference_results / reference_case, - args.particles, - seed, - args.base_wout_sha256, - args.birth_surface, - ) - candidate = load_case( - args.results / entry["case"], - args.particles, - seed, - entry["wout_sha256"], - args.birth_surface, - ) - references.append(reference) - candidates.append(candidate) - per_seed[str(seed)] = compare_windows(reference, candidate) - aggregate = compare_windows( - {name: concatenate(references, name) for name in references[0]}, - {name: concatenate(candidates, name) for name in candidates[0]}, - ) - aggregate["total_passes"] = gate(aggregate["total"], args.total_target) - aggregate["late_passes"] = gate(aggregate["late"], args.late_target) - return { - "seeds": sorted(entry["seed"] for entry in entries), - "wout_sha256": entries[0]["wout_sha256"], - "per_seed": per_seed, - "aggregate": aggregate, - "promoted": aggregate["total_passes"] and aggregate["late_passes"], - } - - -def gate(summary: dict, target: float) -> bool: - return summary["change"] <= -max(target, 2.0 * summary["paired_se"]) - - -def analyze(args: argparse.Namespace) -> dict: - manifest = read_manifest(args.manifest) - expected_seeds = set(args.seeds) - for candidate, entries in manifest.items(): - if {entry["seed"] for entry in entries} != expected_seeds: - raise ValueError(f"candidate {candidate} does not contain the fixed seeds") - if len({entry["wout_sha256"] for entry in entries}) != 1: - raise ValueError(f"candidate {candidate} has multiple equilibrium hashes") - candidates = { - str(candidate): summarize_candidate(entries, args) - for candidate, entries in sorted(manifest.items()) - } - ranked = sorted( - candidates, - key=lambda key: ( - candidates[key]["aggregate"]["total"]["change"], - candidates[key]["aggregate"]["late"]["change"], - ), - ) - return { - "schema_name": "alpha-loss.direct-multiseed-promotion", - "schema_version": 1, - "birth_surface": args.birth_surface, - "particles_per_seed": args.particles, - "seeds": args.seeds, - "total_reduction_target": args.total_target, - "late_reduction_target": args.late_target, - "ranked_candidates": ranked, - "promoted_candidates": [key for key in ranked if candidates[key]["promoted"]], - "candidates": candidates, - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--manifest", type=Path, required=True) - root.add_argument("--results", type=Path, required=True) - root.add_argument("--reference-results", type=Path, required=True) - root.add_argument("--output", type=Path, required=True) - root.add_argument("--particles", type=int, default=1024) - root.add_argument("--seeds", type=int, nargs="+", default=[12345, 22345, 32345, 42345]) - root.add_argument("--base-wout-sha256", default=BASE_WOUT_SHA256) - root.add_argument("--birth-surface", type=float, default=0.3) - root.add_argument("--reference-case-template", default="seed{seed}_base") - root.add_argument("--total-target", type=float, default=0.02) - root.add_argument("--late-target", type=float, default=0.01) - return root - - -def main() -> None: - args = parser().parse_args() - args.output.write_text( - json.dumps(analyze(args), indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -if __name__ == "__main__": - main() diff --git a/analyze_direct_scout.py b/analyze_direct_scout.py deleted file mode 100644 index 8901dc0..0000000 --- a/analyze_direct_scout.py +++ /dev/null @@ -1,125 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np - - -def analyze(args: argparse.Namespace) -> None: - manifest = json.loads(args.manifest.read_text()) - reference = loss_indicators( - args.reference_times, args.prompt_time, args.trace_time - ) - if len(reference["total"]) != args.particles: - raise ValueError("reference particle count differs from the scout contract") - rows = [analyze_case(case, args, reference) for case in manifest["cases"]] - successful = [row for row in rows if row["status"] == "ok"] - if not successful: - raise RuntimeError("direct scout contains no successful traces") - ranked = sorted( - successful, - key=lambda row: (row["total"]["change"], row["late"]["change"]), - ) - document = { - "schema_name": "alpha-loss.data-informed-direct-scout", - "schema_version": 1, - "particles": len(reference["total"]), - "seed": args.seed, - "prompt_time": args.prompt_time, - "trace_time": args.trace_time, - "late_reduction_target": args.late_target, - "reference": window_counts(reference), - "successful": len(successful), - "failed": len(rows) - len(successful), - "best_total_case": ranked[0]["case"], - "best_joint_cases": [row["case"] for row in ranked[: args.keep]], - "cases": rows, - } - args.output.write_text( - json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def analyze_case(case: dict, args, reference: dict[str, np.ndarray]) -> dict: - path = args.results / case["case"] / "result.json" - result = json.loads(path.read_text()) - row = {"case": case["case"], "unit": case["unit"], "status": result["status"]} - if result["status"] != "ok": - row["failure_kind"] = result["failure_kind"] - return row - if result["particles"] != len(reference["total"]) or result["seed"] != args.seed: - raise ValueError(f"trace contract differs for {case['case']}") - candidate = loss_indicators( - path.parent / "direct" / "times_lost.dat", args.prompt_time, args.trace_time - ) - counts = window_counts(candidate) - for name in ("total", "prompt", "late"): - if counts[name]["count"] != result["direct"][f"{name}_count"]: - raise ValueError(f"stored {name} count differs for {case['case']}") - row[name] = paired_summary(reference[name], candidate[name]) - row[name].update(counts[name]) - row["objective"] = counts["total"]["loss"] - row["threshold_score"] = result.get("threshold_score", result["objective"]) - row["wout_sha256"] = result["wout_sha256"] - row["observation"] = { - "value": row["objective"], - "variance": row["total"]["paired_se"] ** 2, - "constraints": [row["late"]["change"] + args.late_target], - "constraint_variances": [row["late"]["paired_se"] ** 2], - } - return row - - -def loss_indicators( - path: Path, prompt_time: float, trace_time: float -) -> dict[str, np.ndarray]: - particles = np.loadtxt(path, ndmin=2) - expected = np.arange(1, len(particles) + 1) - if particles.shape[1] < 2 or not np.array_equal(particles[:, 0].astype(int), expected): - raise ValueError(f"particle inventory differs in {path}") - times = particles[:, 1] - prompt = (times > 0.0) & (times <= prompt_time) - endpoint = np.isclose(times, trace_time, rtol=0.0, atol=1.0e-12) - late = (times > prompt_time) & (times < trace_time) & ~endpoint - return {"prompt": prompt, "late": late, "total": prompt | late} - - -def paired_summary(reference: np.ndarray, candidate: np.ndarray) -> dict[str, float]: - if reference.shape != candidate.shape or reference.ndim != 1: - raise ValueError("paired particle windows differ") - difference = candidate.astype(float) - reference.astype(float) - standard_error = float(np.std(difference, ddof=1) / np.sqrt(len(difference))) - return {"change": float(np.mean(difference)), "paired_se": standard_error} - - -def window_counts(windows: dict[str, np.ndarray]) -> dict[str, dict[str, float | int]]: - return { - name: {"count": int(values.sum()), "loss": float(values.mean())} - for name, values in windows.items() - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--manifest", type=Path, required=True) - root.add_argument("--results", type=Path, required=True) - root.add_argument("--reference-times", type=Path, required=True) - root.add_argument("--output", type=Path, required=True) - root.add_argument("--particles", type=int, default=64) - root.add_argument("--seed", type=int, default=12345) - root.add_argument("--prompt-time", type=float, default=1.0e-3) - root.add_argument("--trace-time", type=float, default=3.0e-1) - root.add_argument("--keep", type=int, default=16) - root.add_argument("--late-target", type=float, default=0.01) - return root - - -def main() -> None: - analyze(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/analyze_reactor_calibration.py b/analyze_reactor_calibration.py deleted file mode 100644 index 3b6d8d8..0000000 --- a/analyze_reactor_calibration.py +++ /dev/null @@ -1,243 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import csv -import json -from pathlib import Path - -import numpy as np -from scipy.stats import spearmanr - -from reactor_proxy_calibration import write_json -from simple_barrier import loss_windows - - -FEATURES = ("barrier_overlap_topology",) - - -def load_results(root: Path) -> dict[str, dict]: - results = {} - for path in sorted(root.glob("*/result.json")): - result = json.loads(path.read_text()) - results[result["case"]] = result - return results - - -def load_direct(root: Path, case: str) -> tuple[np.ndarray, float]: - data = np.loadtxt(root / case / "direct" / "times_lost.dat", ndmin=2) - if data.shape[1] < 2: - raise ValueError(f"invalid times_lost.dat for {case}") - curve = np.loadtxt( - root / case / "direct" / "confined_fraction.dat", ndmin=2 - ) - if curve.shape[0] == 0 or curve.shape[1] < 2: - raise ValueError(f"invalid confined_fraction.dat for {case}") - return data[:, 1], float(curve[-1, 0]) - - -def paired_se( - first: np.ndarray, - second: np.ndarray, - window: str, - first_final: float, - second_final: float, -) -> float: - if first.shape != second.shape: - raise ValueError("common-random-number arrays have different shapes") - if window == "prompt": - a = (first > 0.0) & (first <= 1.0e-3) - b = (second > 0.0) & (second <= 1.0e-3) - elif window == "late": - a = (first > 1.0e-3) & (first < first_final) - b = (second > 1.0e-3) & (second < second_final) - else: - raise ValueError(window) - difference = a.astype(float) - b.astype(float) - return float(difference.std(ddof=1) / np.sqrt(difference.size)) - - -def feature_row(result: dict) -> np.ndarray: - return np.array([result["barrier"][name] for name in FEATURES], dtype=float) - - -def fit_ridge(x: np.ndarray, y: np.ndarray, penalty: float) -> dict: - mean = x.mean(axis=0) - scale = x.std(axis=0, ddof=1) - if np.any(scale == 0.0): - raise ValueError("constant proxy feature in calibration") - z = (x - mean) / scale - design = np.column_stack((np.ones(len(z)), z)) - regularizer = np.diag([0.0] + [penalty] * x.shape[1]) - coefficients = np.linalg.solve(design.T @ design + regularizer, design.T @ y) - prediction = design @ coefficients - return { - "mean": mean, - "scale": scale, - "intercept": float(coefficients[0]), - "weights": coefficients[1:], - "prediction": prediction, - } - - -def predict(model: dict, x: np.ndarray) -> np.ndarray: - z = (x - model["mean"]) / model["scale"] - return model["intercept"] + z @ model["weights"] - - -def direction_pairs(names: list[str]) -> list[tuple[str, str]]: - directions = sorted( - {name.removesuffix("_minus") for name in names if name.endswith("_minus")} - ) - pairs = [(f"{name}_minus", f"{name}_plus") for name in directions] - if any(minus not in names or plus not in names for minus, plus in pairs): - raise ValueError("incomplete perturbation direction") - return pairs - - -def cross_validate( - names: list[str], x: np.ndarray, y: np.ndarray, penalty: float -) -> tuple[int, int]: - index = {name: position for position, name in enumerate(names)} - agreements = 0 - pairs = direction_pairs(names) - for minus, plus in pairs: - hold = {index[minus], index[plus]} - train = np.array([i not in hold for i in range(len(names))]) - model = fit_ridge(x[train], y[train], penalty) - predicted = predict(model, x[[index[minus], index[plus]]]) - observed = y[[index[minus], index[plus]]] - agreements += int(np.sign(predicted[1] - predicted[0]) == np.sign(observed[1] - observed[0])) - return agreements, len(pairs) - - -def proposal( - names: list[str], results: dict[str, dict], predicted: np.ndarray -) -> np.ndarray: - index = {name: position for position, name in enumerate(names)} - directions = [] - derivatives = [] - minor_radius = None - for minus, plus in direction_pairs(names): - vector = np.asarray( - results[plus]["candidate_metadata"]["perturbation"], dtype=float - ) - norm = np.linalg.norm(vector) - derivative = (predicted[index[plus]] - predicted[index[minus]]) / (2.0 * norm) - directions.append(vector / norm) - derivatives.append(derivative) - amplitude = results[plus]["candidate_metadata"]["amplitude_over_a"] - minor_radius = norm / amplitude - if not directions or minor_radius is None: - raise ValueError("calibration produced no proxy gradient") - matrix = np.vstack(directions) - gram = matrix @ matrix.T - if np.linalg.matrix_rank(gram) != len(directions): - raise ValueError("calibration directions are linearly dependent") - gradient = matrix.T @ np.linalg.solve(gram, np.asarray(derivatives)) - if np.linalg.norm(gradient) == 0.0: - raise ValueError("calibration produced no proxy gradient") - return -0.005 * minor_radius * gradient / np.linalg.norm(gradient) - - -def main() -> None: - parser = argparse.ArgumentParser() - parser.add_argument("--results", type=Path, required=True) - parser.add_argument("--out", type=Path, required=True) - parser.add_argument("--penalty", type=float, default=0.25) - args = parser.parse_args() - results = load_results(args.results) - expected = { - "base", - *(f"d{index:02d}_{sign}" for index in range(4) for sign in ("minus", "plus")), - } - if set(results) != expected: - raise ValueError(f"calibration cases differ: {sorted(expected - set(results))}") - accepted = { - name: result for name, result in results.items() if result["status"] == "accepted" - } - if set(accepted) != expected: - raise ValueError("geometry rejection left calibration incomplete") - - names = ["base"] + sorted(name for name in accepted if name != "base") - x = np.vstack([feature_row(accepted[name]) for name in names]) - direct = {name: load_direct(args.results, name) for name in names} - windows = { - name: loss_windows(times, final_time=endpoint) - for name, (times, endpoint) in direct.items() - } - y = np.array([windows[name]["late_loss"] for name in names]) - model = fit_ridge(x, y, args.penalty) - predicted = model["prediction"] - rho = float(spearmanr(predicted, y).statistic) - agreements, directions = cross_validate(names, x, y, args.penalty) - - base = accepted["base"] - base_times, base_endpoint = direct["base"] - base_prompt = windows["base"]["prompt_loss"] - base_late = windows["base"]["late_loss"] - base_gamma = base["gamma_c"]["s03"] - base_ripple = base["effective_ripple"]["s03"] - gamma_limit = max(1.5 * base_gamma, base_gamma + 0.002) - ripple_limit = max(1.25 * base_ripple, base_ripple + 0.002) - rows = [] - for name in names: - result = accepted[name] - times, endpoint = direct[name] - case_windows = windows[name] - prompt_se = paired_se( - times, base_times, "prompt", endpoint, base_endpoint - ) - late_se = paired_se(times, base_times, "late", endpoint, base_endpoint) - prompt_change = case_windows["prompt_loss"] - base_prompt - rows.append( - { - "case": name, - "prompt_loss": case_windows["prompt_loss"], - "late_loss": case_windows["late_loss"], - "prompt_change": prompt_change, - "prompt_paired_se": prompt_se, - "late_change": case_windows["late_loss"] - base_late, - "late_paired_se": late_se, - "barrier_overlap_topology": result["barrier"]["barrier_overlap_topology"], - "barrier_overlap_jpar": result["barrier"]["barrier_overlap_jpar"], - "gamma_c_s03": result["gamma_c"]["s03"], - "effective_ripple_s03": result["effective_ripple"]["s03"], - "prompt_protected": prompt_change <= 2.0 * prompt_se, - "gamma_c_protected": result["gamma_c"]["s03"] <= gamma_limit, - "thermal_protected": result["effective_ripple"]["s03"] <= ripple_limit, - "proxy_prediction": float(predicted[names.index(name)]), - } - ) - - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - with (output / "calibration.csv").open("w", newline="") as handle: - writer = csv.DictWriter( - handle, fieldnames=list(rows[0]), lineterminator="\n" - ) - writer.writeheader() - writer.writerows(rows) - proxy_accepted = rho >= 0.5 and agreements >= 3 - decision = { - "proxy_accepted": proxy_accepted, - "spearman_predicted_vs_late": rho, - "directional_cross_validation_agreements": agreements, - "direction_count": directions, - "feature_order": FEATURES, - "feature_weights_standardized": model["weights"].tolist(), - "feature_mean": model["mean"].tolist(), - "feature_scale": model["scale"].tolist(), - "intercept": model["intercept"], - "gamma_c_limit_s03": gamma_limit, - "effective_ripple_limit_s03": ripple_limit, - } - if proxy_accepted: - vector = proposal(names, accepted, predicted) - np.save(output / "proposal_perturbation.npy", vector) - decision["proposal_norm"] = float(np.linalg.norm(vector)) - write_json(output / "decision.json", decision) - - -if __name__ == "__main__": - main() diff --git a/build_classifier_scbo_response.py b/build_classifier_scbo_response.py deleted file mode 100644 index 99b7626..0000000 --- a/build_classifier_scbo_response.py +++ /dev/null @@ -1,220 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np - - -FEATURE_FIELDS = { - "prompt_unclassified": ("prompt", "shift_unclassified_fractions"), - "prompt_topology_nonideal": ("prompt", "shift_nonideal_fractions"), - "prompt_jpar_nonideal": ("prompt", "shift_jpar_nonideal_fractions"), - "late_topology_escape": ("topology", "shift_escape_volumes"), - "late_topology_nonideal": ("topology", "shift_nonideal_volumes"), - "late_jpar_escape": ("jpar", "shift_escape_volumes"), - "late_jpar_nonideal": ("jpar", "shift_nonideal_volumes"), -} - - -def _paired_change(candidate: dict, reference: dict, key: str) -> np.ndarray: - left = np.asarray(candidate[key], dtype=float) - right = np.asarray(reference[key], dtype=float) - if left.shape != right.shape or left.ndim != 1 or left.size < 2: - raise ValueError(f"paired proxy field {key} differs or has fewer than two shifts") - if not np.all(np.isfinite(left)) or not np.all(np.isfinite(right)): - raise ValueError(f"paired proxy field {key} must be finite") - return left - right - - -def _mean_variance(values: np.ndarray) -> float: - return float(np.var(values, ddof=1) / len(values)) - - -def _validate_inputs( - topology: dict, - reference_topology: dict, - jpar: dict, - reference_jpar: dict, - prompt: dict, - reference_prompt: dict, -) -> None: - if topology["classifier"] != "topology" or jpar["classifier"] != "jpar": - raise ValueError("candidate late-proxy classifiers differ") - if ( - reference_topology["classifier"] != "topology" - or reference_jpar["classifier"] != "jpar" - ): - raise ValueError("reference late-proxy classifiers differ") - for candidate, reference in ( - (topology, reference_topology), - (jpar, reference_jpar), - ): - if candidate["surfaces"] != reference["surfaces"]: - raise ValueError("candidate and reference radial grids differ") - if candidate["simple_sha256"] != reference["simple_sha256"]: - raise ValueError("candidate and reference SIMPLE executables differ") - if prompt["surface"] != 0.25 or reference_prompt["surface"] != 0.25: - raise ValueError("prompt proxy must use birth surface s = 0.25") - hashes = {topology["wout_sha256"], jpar["wout_sha256"], prompt["wout_sha256"]} - reference_hashes = { - reference_topology["wout_sha256"], - reference_jpar["wout_sha256"], - reference_prompt["wout_sha256"], - } - if len(hashes) != 1 or len(reference_hashes) != 1: - raise ValueError("proxy heads do not use one equilibrium") - documents = ( - topology, - reference_topology, - jpar, - reference_jpar, - prompt, - reference_prompt, - ) - if len({item["simple_sha256"] for item in documents}) != 1: - raise ValueError("proxy heads do not use one SIMPLE executable") - if len({float(item["trace_time"]) for item in documents}) != 1: - raise ValueError("proxy heads do not use one trace time") - - -def successful_response( - request: dict, - topology: dict, - reference_topology: dict, - jpar: dict, - reference_jpar: dict, - prompt: dict, - reference_prompt: dict, - frozen_heads: dict, - gamma_c: float, - reference_gamma_c: float, - prompt_tolerance: float, -) -> dict: - if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): - raise ValueError("Gamma-c values must be finite") - if reference_gamma_c < 0.0 or prompt_tolerance < 0.0: - raise ValueError("reference Gamma-c and prompt tolerance must be nonnegative") - _validate_inputs( - topology, - reference_topology, - jpar, - reference_jpar, - prompt, - reference_prompt, - ) - if frozen_heads.get("fractal_features") != []: - raise ValueError("fractal features are forbidden") - for gate in ("heldout_status", "horizon_status", "radial_status", "angular_status"): - if frozen_heads.get(gate) != "passed": - raise ValueError(f"frozen classifier head gate {gate} has not passed") - documents = { - "topology": (topology, reference_topology), - "jpar": (jpar, reference_jpar), - "prompt": (prompt, reference_prompt), - } - predictions = {} - for target in ("late", "prompt"): - head = frozen_heads[target] - feature = head["feature"] - if feature not in FEATURE_FIELDS: - raise ValueError(f"unknown frozen classifier feature {feature}") - source, field = FEATURE_FIELDS[feature] - candidate, reference = documents[source] - predictions[target] = float(head["slope"]) * _paired_change( - candidate, reference, field - ) - late_prediction = predictions["late"] - prompt_prediction = predictions["prompt"] - constraints = late_prediction.tolist() - names = [f"late_prediction_shift_{index}" for index in range(len(late_prediction))] - constraints.extend((prompt_prediction - prompt_tolerance).tolist()) - names.extend( - f"prompt_prediction_shift_{index}" for index in range(len(prompt_prediction)) - ) - gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) - constraints.append(float(gamma_c - gamma_limit)) - names.append("gamma_c_s03") - response = base_response(request, "ok", None) - response["observation"] = { - "value": float(np.mean(late_prediction)), - "variance": _mean_variance(late_prediction), - "constraints": constraints, - "constraint_variances": [0.0] * len(constraints), - } - response["metrics"] = { - "constraint_names": names, - "late_feature": frozen_heads["late"]["feature"], - "late_predictions": late_prediction.tolist(), - "prompt_feature": frozen_heads["prompt"]["feature"], - "prompt_predictions": prompt_prediction.tolist(), - "prompt_tolerance": prompt_tolerance, - "gamma_c_s03": gamma_c, - "gamma_c_limit_s03": gamma_limit, - "wout_sha256": prompt["wout_sha256"], - } - return response - - -def base_response(request: dict, status: str, failure_kind: str | None) -> dict: - return { - "candidate_id": int(request["candidate_id"]), - "unit_x": [float(value) for value in request["unit_x"]], - "observation": None, - "status": status, - "failure_kind": failure_kind, - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--request", type=Path, required=True) - root.add_argument("--topology", type=Path) - root.add_argument("--reference-topology", type=Path) - root.add_argument("--jpar", type=Path) - root.add_argument("--reference-jpar", type=Path) - root.add_argument("--prompt", type=Path) - root.add_argument("--reference-prompt", type=Path) - root.add_argument("--frozen-heads", type=Path) - root.add_argument("--gamma-c", type=float) - root.add_argument("--reference-gamma-c", type=float) - root.add_argument("--prompt-tolerance", type=float, default=0.005) - root.add_argument("--failure-kind") - root.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - request = json.loads(args.request.read_text()) - if args.failure_kind: - response = base_response(request, "failed", args.failure_kind) - else: - paths = ( - args.topology, - args.reference_topology, - args.jpar, - args.reference_jpar, - args.prompt, - args.reference_prompt, - args.frozen_heads, - ) - if any(path is None for path in paths): - raise ValueError("successful response requires every proxy input") - if args.gamma_c is None or args.reference_gamma_c is None: - raise ValueError("successful response requires both Gamma-c values") - documents = [json.loads(path.read_text()) for path in paths] - response = successful_response( - request, - *documents, - args.gamma_c, - args.reference_gamma_c, - args.prompt_tolerance, - ) - args.out.write_text(json.dumps(response, indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() diff --git a/build_direct_scbo_response.py b/build_direct_scbo_response.py new file mode 100755 index 0000000..ccbfb77 --- /dev/null +++ b/build_direct_scbo_response.py @@ -0,0 +1,120 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + + +def jeffreys_variance(losses: int, particles: int) -> float: + if particles < 1 or not 0 <= losses <= particles: + raise ValueError("binomial counts are inconsistent") + alpha = losses + 0.5 + beta = particles - losses + 0.5 + total = alpha + beta + return float(alpha * beta / (total * total * (total + 1.0))) + + +def base_response(request: dict, status: str, failure_kind: str | None) -> dict: + return { + "candidate_id": int(request["candidate_id"]), + "unit_x": [float(value) for value in request["unit_x"]], + "observation": None, + "status": status, + "failure_kind": failure_kind, + } + + +def successful_response( + request: dict, + result: dict, + geometry: dict, + *, + particles: int, + seed: int, + birth_surface: float, + trace_time: float, +) -> dict: + direct = result.get("direct", {}) + expected = { + "particles": particles, + "seed": seed, + "birth_surface": birth_surface, + "trace_time": trace_time, + } + for key, value in expected.items(): + if key not in result or not np.isclose(result[key], value): + raise ValueError(f"direct result has unexpected {key}") + total_count = int(direct["total_count"]) + prompt_count = int(direct["prompt_count"]) + late_count = int(direct["late_count"]) + if total_count != prompt_count + late_count: + raise ValueError("direct loss windows do not partition total loss") + total_loss = float(direct["total_loss"]) + if not np.isclose(total_loss, total_count / particles): + raise ValueError("direct total loss differs from the particle count") + constraints = [float(value) for value in geometry["constraints"]] + if geometry.get("schema_name") != "alpha-loss.direct-geometry": + raise ValueError("geometry document has an unexpected schema") + if len(constraints) != 2 or not np.isfinite(constraints).all(): + raise ValueError("geometry constraints are incomplete") + + response = base_response(request, "ok", None) + response["observation"] = { + "value": total_loss, + "variance": jeffreys_variance(total_count, particles), + "constraints": constraints, + "constraint_variances": [0.0, 0.0], + } + response["metrics"] = { + "objective_name": "direct_total_loss_fraction_100ms_s025", + "constraint_names": geometry["constraint_names"], + "constraint_limits": geometry["constraint_limits"], + "direct": direct, + "geometry": geometry["metrics"], + "geometry_feasible": bool(geometry["feasible"]), + "wout_sha256": result["wout_sha256"], + } + return response + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--request", type=Path, required=True) + root.add_argument("--result", type=Path) + root.add_argument("--geometry", type=Path) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--failure-kind") + root.add_argument("--particles", type=int, default=256) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--birth-surface", type=float, default=0.25) + root.add_argument("--trace-time", type=float, default=0.1) + return root + + +def main() -> None: + args = parser().parse_args() + request = json.loads(args.request.read_text()) + if args.failure_kind: + response = base_response(request, "failed", args.failure_kind) + else: + if args.result is None or args.geometry is None: + raise ValueError("successful response requires direct and geometry results") + response = successful_response( + request, + json.loads(args.result.read_text()), + json.loads(args.geometry.read_text()), + particles=args.particles, + seed=args.seed, + birth_surface=args.birth_surface, + trace_time=args.trace_time, + ) + args.out.write_text( + json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/build_resolved_scbo_priming.py b/build_resolved_scbo_priming.py deleted file mode 100644 index 2b9a643..0000000 --- a/build_resolved_scbo_priming.py +++ /dev/null @@ -1,82 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def response(candidate_id: int, unit_x: list[float], metrics: dict, source: str) -> dict: - total = metrics["total"] - late = metrics["late"] - return { - "candidate_id": candidate_id, - "unit_x": unit_x, - "status": "ok", - "failure_kind": None, - "observation": { - "value": total["change"], - "variance": total["paired_se"] ** 2, - "constraints": [late["change"] + 0.01], - "constraint_variances": [late["paired_se"] ** 2], - }, - "metrics": {"source": source, "total": total, "late": late}, - } - - -def promotion_rows(document: dict, search_root: Path) -> list[dict]: - rows = [] - for key in sorted(document["candidates"], key=int): - paths = list(search_root.glob(f"wave*/candidates/candidate-{int(key):08d}/request.json")) - if len(paths) != 1: - raise ValueError(f"candidate {key} request inventory differs") - request = json.loads(paths[0].read_text()) - aggregate = document["candidates"][key]["aggregate"] - rows.append(response(len(rows) + 1, request["unit_x"], aggregate, "promotion1024")) - return rows - - -def blend_rows(document: dict, start: int) -> list[dict]: - rows = [] - for case in document["cases"]: - metrics = {name: case[name] for name in ("total", "late")} - rows.append(response(start + len(rows), case["unit"], metrics, "blend256")) - return rows - - -def build(args: argparse.Namespace) -> list[dict]: - promotion = json.loads(args.promotion.read_text()) - blend = json.loads(args.blend.read_text()) - rows = promotion_rows(promotion, args.search_root) - rows.extend(blend_rows(blend, len(rows) + 1)) - if len({tuple(row["unit_x"]) for row in rows}) != len(rows): - raise ValueError("resolved priming coordinates contain a duplicate") - return rows - - -def write_rows(rows: list[dict], output: Path) -> None: - output.mkdir(parents=True, exist_ok=False) - for row in rows: - case = output / f"candidate-{row['candidate_id']:08d}" - case.mkdir() - (case / "response.json").write_text( - json.dumps(row, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--promotion", type=Path, required=True) - root.add_argument("--blend", type=Path, required=True) - root.add_argument("--search-root", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - write_rows(build(args), args.out) - - -if __name__ == "__main__": - main() diff --git a/build_scbo_response.py b/build_scbo_response.py deleted file mode 100644 index c976a4e..0000000 --- a/build_scbo_response.py +++ /dev/null @@ -1,89 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -from analyze_direct_scout import loss_indicators, paired_summary - - -def build(args: argparse.Namespace) -> None: - request = json.loads(args.request.read_text()) - if args.failure_kind: - response = base_response(request, "failed", args.failure_kind) - else: - response = successful_response(request, args) - args.out.write_text( - json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def successful_response(request: dict, args: argparse.Namespace) -> dict: - result = json.loads(args.result.read_text()) - if result["status"] != "ok": - raise ValueError("direct result is not successful") - reference = loss_indicators( - args.reference_times, args.prompt_time, args.trace_time - ) - candidate = loss_indicators( - args.result.parent / "direct" / "times_lost.dat", - args.prompt_time, - args.trace_time, - ) - total = paired_summary(reference["total"], candidate["total"]) - late = paired_summary(reference["late"], candidate["late"]) - response = base_response(request, "ok", None) - response["observation"] = { - "value": total["change"], - "variance": total["paired_se"] ** 2, - "constraints": [late["change"] + args.late_target], - "constraint_variances": [late["paired_se"] ** 2], - } - response["metrics"] = { - "total_change": total["change"], - "total_paired_se": total["paired_se"], - "late_change": late["change"], - "late_paired_se": late["paired_se"], - "direct": result["direct"], - "wout_sha256": result["wout_sha256"], - } - return response - - -def base_response(request: dict, status: str, failure_kind: str | None) -> dict: - return { - "candidate_id": int(request["candidate_id"]), - "unit_x": [float(value) for value in request["unit_x"]], - "observation": None, - "status": status, - "failure_kind": failure_kind, - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--request", type=Path, required=True) - root.add_argument("--result", type=Path) - root.add_argument("--reference-times", type=Path) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--failure-kind") - root.add_argument("--prompt-time", type=float, default=1.0e-3) - root.add_argument("--trace-time", type=float, default=3.0e-1) - root.add_argument("--late-target", type=float, default=0.01) - return root - - -def validate(args: argparse.Namespace) -> None: - if not args.failure_kind and (args.result is None or args.reference_times is None): - raise ValueError("successful response requires result and reference times") - - -def main() -> None: - args = parser().parse_args() - validate(args) - build(args) - - -if __name__ == "__main__": - main() diff --git a/build_shell_scbo_response.py b/build_shell_scbo_response.py deleted file mode 100644 index 986258e..0000000 --- a/build_shell_scbo_response.py +++ /dev/null @@ -1,282 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np - -from analyze_direct_scout import paired_summary - - -PROMPT_END = 1.0e-4 -EARLY_END = 1.0e-3 - - -def base_response(request: dict, status: str, failure_kind: str | None) -> dict: - response = { - "candidate_id": int(request["candidate_id"]), - "unit_x": [float(value) for value in request["unit_x"]], - "observation": None, - "pareto_observation": None, - "status": status, - "failure_kind": failure_kind, - } - if "generation" in request: - response["generation"] = int(request["generation"]) - return response - - -def taxonomy_indicators( - path: Path, - prompt_end: float = PROMPT_END, - early_end: float = EARLY_END, -) -> dict[str, np.ndarray]: - if not 0.0 < prompt_end < early_end: - raise ValueError("loss boundaries must satisfy 0 < prompt < early") - particles = np.loadtxt(path, ndmin=2) - expected = np.arange(1, len(particles) + 1) - if particles.shape[1] < 2 or not np.array_equal( - particles[:, 0].astype(int), expected - ): - raise ValueError(f"particle inventory differs in {path}") - times = particles[:, 1] - prompt = (times > 0.0) & (times < prompt_end) - early = (times >= prompt_end) & (times < early_end) - return {"prompt": prompt, "early": early, "short": prompt | early} - - -def paired_direct_changes( - result: dict, - candidate_times: Path, - reference_times: Path, - prompt_end: float, - early_end: float, -) -> dict[str, dict[str, float]]: - if result.get("status") != "ok": - raise ValueError("short direct result is not successful") - if not np.isclose(result["birth_surface"], 0.25): - raise ValueError("short direct result must start at s = 0.25") - if not np.isclose(result["prompt_time"], prompt_end): - raise ValueError("short direct result uses another prompt boundary") - if float(result["trace_time"]) <= early_end: - raise ValueError("short direct trace must extend beyond the early boundary") - reference = taxonomy_indicators(reference_times, prompt_end, early_end) - candidate = taxonomy_indicators(candidate_times, prompt_end, early_end) - particles = int(result["direct"]["particles"]) - if any( - len(values) != particles - for values in (*reference.values(), *candidate.values()) - ): - raise ValueError("candidate and reference short particle counts differ") - return { - name: paired_summary(reference[name], candidate[name]) - for name in ("prompt", "early", "short") - } - - -def paired_shell_change(candidate: dict, reference: dict, slope: float) -> np.ndarray: - if candidate["classifier"] != "topology" or reference["classifier"] != "topology": - raise ValueError("fixed shell requires the topology classifier") - for document in (candidate, reference): - if not np.isclose(document.get("shell_inner"), 0.675): - raise ValueError("fixed shell inner boundary must be s = 0.675") - if not np.isclose(document.get("shell_outer"), 0.8): - raise ValueError("fixed shell outer boundary must be s = 0.8") - for key in ("surfaces", "simple_sha256", "trace_time"): - if candidate[key] != reference[key]: - raise ValueError(f"candidate and reference shell {key} differ") - left = np.asarray(candidate["shift_shell_nonideal_volumes"], dtype=float) - right = np.asarray(reference["shift_shell_nonideal_volumes"], dtype=float) - if left.shape != right.shape or left.ndim != 1 or left.size < 2: - raise ValueError("fixed shell values differ or have fewer than two shifts") - if not np.all(np.isfinite(left)) or not np.all(np.isfinite(right)): - raise ValueError("fixed shell values must be finite") - return slope * (left - right) - - -def validate_head(shell_head: dict) -> dict[str, float]: - if shell_head.get("feature") != "topology_fixed_outer_shell_volume": - raise ValueError("frozen late head is not the fixed outer shell volume") - if shell_head.get("status") != "passed": - raise ValueError("fixed outer shell evidence does not permit optimization") - if shell_head.get("target") != "loss_1_100ms": - raise ValueError("fixed outer shell head targets another loss window") - slope = float(shell_head["slope"]) - if not np.isfinite(slope) or slope <= 0.0: - raise ValueError("fixed outer shell slope must be positive") - proxy_reference = float(shell_head["proxy_reference"]) - proxy_floor = float(shell_head["proxy_floor"]) - late_reference = float(shell_head["late_reference"]) - if not 0.0 < proxy_floor < proxy_reference < 1.0: - raise ValueError("fixed outer shell floor must be below the reference") - if not 0.0 < late_reference < 1.0: - raise ValueError("late reference loss must be a probability") - return { - "slope": slope, - "proxy_reference": proxy_reference, - "proxy_floor": proxy_floor, - "late_reference": late_reference, - } - - -def successful_response( - request: dict, - shell: dict, - reference_shell: dict, - shell_head: dict, - direct: dict[str, dict[str, float]], - gamma_c: float, - reference_gamma_c: float, - prompt_tolerance: float, - early_tolerance: float, - late_tolerance: float, -) -> dict: - calibration = validate_head(shell_head) - if min(prompt_tolerance, early_tolerance, late_tolerance) < 0.0: - raise ValueError("loss tolerances must be nonnegative") - if not np.isfinite(gamma_c) or not np.isfinite(reference_gamma_c): - raise ValueError("Gamma-c values must be finite") - raw_shell_change = paired_shell_change(shell, reference_shell, 1.0) - reference_proxy = float(np.mean(reference_shell["shift_shell_nonideal_volumes"])) - if not np.isclose( - reference_proxy, calibration["proxy_reference"], rtol=0.0, atol=1.0e-12 - ): - raise ValueError("reference shell differs from the calibrated proxy reference") - absolute_proxy = reference_proxy + float(np.mean(raw_shell_change)) - floor_active = absolute_proxy <= calibration["proxy_floor"] - if floor_active: - late = np.full_like(raw_shell_change, -calibration["late_reference"]) - else: - late = calibration["slope"] * raw_shell_change - late_mean = float(np.mean(late)) - late_variance = float(np.var(late, ddof=1) / len(late)) - prompt_mean = float(direct["prompt"]["change"]) - early_mean = float(direct["early"]["change"]) - short_variance = float(direct["short"]["paired_se"]) ** 2 - predicted_total = prompt_mean + early_mean + late_mean - gamma_limit = max(1.5 * reference_gamma_c, reference_gamma_c + 0.002) - scalar_constraints = [-1.0] - scalar_names = ["always_feasible"] - response = base_response(request, "ok", None) - response["observation"] = { - "value": predicted_total, - "variance": short_variance + late_variance, - "constraints": scalar_constraints, - "constraint_variances": [0.0], - } - response["pareto_observation"] = { - "values": [prompt_mean, early_mean, late_mean], - "variances": [ - float(direct["prompt"]["paired_se"]) ** 2, - float(direct["early"]["paired_se"]) ** 2, - late_variance, - ], - "constraints": [-1.0], - "constraint_variances": [0.0], - } - response["metrics"] = { - "scalar_constraint_names": scalar_names, - "pareto_constraint_names": ["always_feasible"], - "pareto_objective_names": [ - "prompt_0_0p1ms_change", - "early_0p1_1ms_change", - "predicted_late_1_100ms_change", - ], - "prompt_end": PROMPT_END, - "early_end": EARLY_END, - "late_target_end": 0.1, - "late_feature": shell_head["feature"], - "late_slope": calibration["slope"], - "late_proxy_absolute": absolute_proxy, - "late_proxy_reference": calibration["proxy_reference"], - "late_calibration_floor": calibration["proxy_floor"], - "late_reference_fraction": calibration["late_reference"], - "late_floor_active": floor_active, - "late_predictions": late.tolist(), - "late_tolerance": late_tolerance, - "loss_component_limits_enforced": False, - "prompt_change": prompt_mean, - "prompt_paired_se": float(direct["prompt"]["paired_se"]), - "prompt_tolerance": prompt_tolerance, - "early_change": early_mean, - "early_paired_se": float(direct["early"]["paired_se"]), - "early_tolerance": early_tolerance, - "short_change": float(direct["short"]["change"]), - "short_paired_se": float(direct["short"]["paired_se"]), - "predicted_total_change": predicted_total, - "gamma_c_s03": gamma_c, - "gamma_c_limit_s03": gamma_limit, - "wout_sha256": shell["wout_sha256"], - } - return response - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--request", type=Path, required=True) - root.add_argument("--shell", type=Path) - root.add_argument("--reference-shell", type=Path) - root.add_argument("--shell-head", type=Path) - root.add_argument("--short-result", type=Path) - root.add_argument("--reference-short-times", type=Path) - root.add_argument("--gamma-c", type=float) - root.add_argument("--reference-gamma-c", type=float) - root.add_argument("--prompt-end", type=float, default=PROMPT_END) - root.add_argument("--early-end", type=float, default=EARLY_END) - root.add_argument("--prompt-tolerance", type=float, default=0.005) - root.add_argument("--early-tolerance", type=float, default=0.005) - root.add_argument("--late-tolerance", type=float, default=0.0) - root.add_argument("--failure-kind") - root.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - request = json.loads(args.request.read_text()) - if args.failure_kind: - response = base_response(request, "failed", args.failure_kind) - else: - paths = ( - args.shell, - args.reference_shell, - args.shell_head, - args.short_result, - args.reference_short_times, - ) - if any(path is None for path in paths): - raise ValueError("successful response requires every shell and short input") - if args.gamma_c is None or args.reference_gamma_c is None: - raise ValueError("successful response requires both Gamma-c values") - short_result = json.loads(args.short_result.read_text()) - direct = paired_direct_changes( - short_result, - args.short_result.parent / "direct" / "times_lost.dat", - args.reference_short_times, - args.prompt_end, - args.early_end, - ) - shell = json.loads(args.shell.read_text()) - if short_result["wout_sha256"] != shell["wout_sha256"]: - raise ValueError("short and shell evaluations use different equilibria") - response = successful_response( - request, - shell, - json.loads(args.reference_shell.read_text()), - json.loads(args.shell_head.read_text()), - direct, - args.gamma_c, - args.reference_gamma_c, - args.prompt_tolerance, - args.early_tolerance, - args.late_tolerance, - ) - args.out.write_text( - json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -if __name__ == "__main__": - main() diff --git a/build_spatial_manifest.py b/build_spatial_manifest.py deleted file mode 100755 index aa80cca..0000000 --- a/build_spatial_manifest.py +++ /dev/null @@ -1,46 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -from spatial_grid import file_sha256 - - -def build_manifest(atlas_root: Path) -> str: - lines = [] - for manifest_path in sorted(atlas_root.glob("*/design*/manifest.json")): - configuration = manifest_path.parent.parent.name - design_directory = manifest_path.parent.name - manifest = json.loads(manifest_path.read_text()) - wout = manifest_path.parent.parent / "wout.nc" - if file_sha256(wout) != manifest["wout_sha256"]: - raise ValueError(f"wout hash mismatch for {configuration}") - for record in manifest["records"]: - case = f"{configuration}-{record['name']}" - values = ( - case, - f"{configuration}/{design_directory}/{record['name']}", - record["design_sha256"], - record["start_sha256"], - f"{configuration}/wout.nc", - manifest["wout_sha256"], - f"{configuration}/surfaces/{record['name']}", - ) - lines.append("\t".join(values)) - if not lines: - raise ValueError("no spatial design manifests found") - return "\n".join(lines) + "\n" - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--atlas-root", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - args.out.write_text(build_manifest(args.atlas_root.resolve())) diff --git a/calibrate_classifier_proxy.py b/calibrate_classifier_proxy.py deleted file mode 100644 index f016ba9..0000000 --- a/calibrate_classifier_proxy.py +++ /dev/null @@ -1,432 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np -from scipy.stats import spearmanr - -from classifier_proxy import classifier_surface_features -from spatial_atlas import load_spatial_atlas, score_spatial_atlas - - -SURFACE_NAMES = ( - "s0p25000", - "s0p30000", - "s0p42500", - "s0p48750", - "s0p55000", - "s0p80000", -) -PROMPT_FEATURES = ( - "prompt_unclassified", - "prompt_topology_nonideal", - "prompt_jpar_nonideal", -) -LATE_FEATURES = ( - "late_topology_escape", - "late_topology_nonideal", - "late_jpar_escape", - "late_jpar_nonideal", -) - - -def _surface_features(path: Path) -> dict[str, np.ndarray]: - record = np.load(path) - result = classifier_surface_features( - record["topology"], - record["jpar"], - record["particle_index"], - record["passing"], - record["weights"], - ) - return { - "prompt_unclassified": result.shift_unclassified_fractions, - "prompt_topology_nonideal": result.shift_nonideal_fractions, - "prompt_jpar_nonideal": result.shift_jpar_nonideal_fractions, - } - - -def extract_features( - case: Path, surface_names: tuple[str, ...] = SURFACE_NAMES -) -> dict[str, np.ndarray | str]: - paths = [case / "surfaces" / name / "topology.npz" for name in surface_names] - if any(not path.is_file() for path in paths): - missing = [str(path) for path in paths if not path.is_file()] - raise ValueError(f"incomplete classifier atlas: {missing}") - atlas = load_spatial_atlas(paths) - topology = score_spatial_atlas(atlas, classifier="topology") - jpar = score_spatial_atlas(atlas, classifier="jpar") - features: dict[str, np.ndarray | str] = { - **_surface_features(paths[0]), - "late_topology_escape": topology.shift_escape_volumes, - "late_topology_nonideal": topology.shift_nonideal_volumes, - "late_jpar_escape": jpar.shift_escape_volumes, - "late_jpar_nonideal": jpar.shift_nonideal_volumes, - "simple_sha256": str(atlas["simple_sha256"]), - "wout_sha256": str(atlas["wout_sha256"]), - "surface_values": np.asarray(atlas["surfaces"], dtype=float), - } - for name in (*PROMPT_FEATURES, *LATE_FEATURES): - values = np.asarray(features[name], dtype=float) - if values.shape != (2,) or not np.all(np.isfinite(values)): - raise ValueError(f"{name} must contain two finite lattice shifts") - features[name] = values - return features - - -def _label_rows(path: Path) -> tuple[dict[str, dict], dict]: - document = json.loads(path.read_text()) - if float(document["birth_surface"]) != 0.25: - raise ValueError("calibration labels must use birth surface s = 0.25") - rows = document["candidates"] - for candidate, row in rows.items(): - if sorted(row["seeds"]) != [12345, 22345, 32345, 42345]: - raise ValueError(f"candidate {candidate} does not use four frozen seeds") - return rows, document - - -def _paired_delta(candidate: dict, reference: dict, name: str) -> np.ndarray: - left = np.asarray(candidate[name], dtype=float) - right = np.asarray(reference[name], dtype=float) - if left.shape != (2,) or right.shape != (2,): - raise ValueError(f"{name} does not contain two lattice shifts") - return left - right - - -def _weighted_slope(x: np.ndarray, y: np.ndarray, se: np.ndarray) -> float: - weights = 1.0 / np.square(se) - denominator = float(np.sum(weights * np.square(x))) - if denominator <= 0.0: - raise ValueError("proxy feature has no variation") - return float(np.sum(weights * x * y) / denominator) - - -def grouped_scalar_fit( - x: np.ndarray, shift_delta: np.ndarray, y: np.ndarray, se: np.ndarray -) -> dict: - if x.shape != y.shape or y.shape != se.shape: - raise ValueError("feature, label, and uncertainty arrays differ") - if shift_delta.shape != (len(x), 2) or len(x) < 4: - raise ValueError("grouped fit needs four cases and two shifts per case") - predictions = np.zeros_like(y) - for holdout in range(len(y)): - train = np.arange(len(y)) != holdout - predictions[holdout] = _weighted_slope(x[train], y[train], se[train]) * x[holdout] - correlation = float(spearmanr(predictions, y).statistic) - significant = np.abs(y) >= 2.0 * se - sign_correct = np.sign(predictions[significant]) == np.sign(y[significant]) - false_safe = significant & (y > 0.0) & (predictions <= 0.0) - false_improvement = significant & (y >= 0.0) & (predictions < 0.0) - resolved_pairs = [] - correct_pairs = [] - for left in range(len(y)): - for right in range(left + 1, len(y)): - resolution = 2.0 * np.hypot(se[left], se[right]) - if abs(y[left] - y[right]) < resolution: - continue - resolved_pairs.append((left, right)) - correct_pairs.append( - np.sign(predictions[left] - predictions[right]) - == np.sign(y[left] - y[right]) - ) - shift_concordant = np.all( - (np.sign(shift_delta) == np.sign(x)[:, None]) | (shift_delta == 0.0), axis=1 - ) - return { - "slope": _weighted_slope(x, y, se), - "loco_predictions": predictions.tolist(), - "spearman": correlation, - "standardized_rmse": float(np.sqrt(np.mean(np.square((predictions - y) / se)))), - "sign_correct_fraction": float(np.mean(sign_correct)) if np.any(significant) else None, - "false_safe_count": int(np.sum(false_safe)), - "false_improvement_count": int(np.sum(false_improvement)), - "resolved_ranking_pairs": [list(pair) for pair in resolved_pairs], - "resolved_ranking_correct_fraction": ( - float(np.mean(correct_pairs)) if correct_pairs else None - ), - "shift_concordant": shift_concordant.tolist(), - "passes": bool( - np.all(sign_correct) - and np.all(shift_concordant) - and not np.any(false_safe) - and (not correct_pairs or np.all(correct_pairs)) - ), - } - - -def radial_convergence(levels: dict[str, np.ndarray]) -> dict: - order = ("coarse", "medium", "fine") - if any(level not in levels for level in order): - raise ValueError("radial convergence needs coarse, medium, and fine levels") - arrays = [np.asarray(levels[level], dtype=float) for level in order] - if any(array.shape != arrays[0].shape for array in arrays): - raise ValueError("radial feature arrays differ") - relative_changes = [] - for left, right in zip(arrays[:-1], arrays[1:], strict=True): - relative_changes.append( - np.abs(right - left) / np.maximum(np.abs(left), 1.0e-12) - ) - deltas = [array[1:] - array[0] for array in arrays] - sign_concordant = np.all( - np.stack([np.sign(delta) == np.sign(deltas[-1]) for delta in deltas]), - axis=0, - ) - correlations = [] - for left, right in zip(deltas[:-1], deltas[1:], strict=True): - for shift in range(left.shape[1]): - correlations.append( - float(spearmanr(left[:, shift], right[:, shift]).statistic) - ) - return { - "maximum_relative_change": float(np.max(relative_changes)), - "ordering_spearman": correlations, - "sign_concordant": sign_concordant.tolist(), - "passes": bool( - np.max(relative_changes) <= 0.05 - and np.all(sign_concordant) - and np.all(np.isfinite(correlations)) - and np.min(correlations) >= 0.90 - ), - } - - -def _radial_levels( - level_surfaces: dict[str, tuple[str, ...]] | None, -) -> dict[str, tuple[str, ...]]: - if level_surfaces is None: - level_surfaces = { - "coarse": ("s0p25000", "s0p30000", "s0p55000", "s0p80000"), - "medium": ( - "s0p25000", - "s0p30000", - "s0p42500", - "s0p55000", - "s0p80000", - ), - "fine": SURFACE_NAMES, - } - if set(level_surfaces) != {"coarse", "medium", "fine"}: - raise ValueError("radial levels must be coarse, medium, and fine") - if any(not surfaces or surfaces[0] != "s0p25000" for surfaces in level_surfaces.values()): - raise ValueError("every radial level must start at birth surface s = 0.25") - if not ( - set(level_surfaces["coarse"]) < set(level_surfaces["medium"]) - and set(level_surfaces["medium"]) < set(level_surfaces["fine"]) - ): - raise ValueError("radial levels must be strictly nested") - return level_surfaces - - -def _collect_calibration( - atlas_root: Path, - reference: Path, - label_rows: dict[str, dict], - level_surfaces: dict[str, tuple[str, ...]], -) -> tuple[list[str], dict, dict, dict, list[float]]: - reference_by_level = { - level: extract_features(reference, surfaces) - for level, surfaces in level_surfaces.items() - } - reference_features = reference_by_level["fine"] - cases = sorted(label_rows, key=int) - changes: dict[str, list[np.ndarray]] = { - name: [] for name in (*PROMPT_FEATURES, *LATE_FEATURES) - } - prompt = [] - prompt_se = [] - late = [] - late_se = [] - radial_values = { - name: { - level: [np.asarray(reference_by_level[level][name], dtype=float)] - for level in level_surfaces - } - for name in LATE_FEATURES - } - for candidate in cases: - candidate_root = atlas_root / f"candidate{int(candidate):03d}" - candidate_by_level = { - level: extract_features(candidate_root, surfaces) - for level, surfaces in level_surfaces.items() - } - features = candidate_by_level["fine"] - for level in level_surfaces: - if not np.array_equal( - candidate_by_level[level]["surface_values"], - reference_by_level[level]["surface_values"], - ): - raise ValueError(f"candidate {candidate} radial grid differs") - if features["wout_sha256"] != label_rows[candidate]["wout_sha256"]: - raise ValueError(f"candidate {candidate} equilibrium differs from labels") - if features["simple_sha256"] != reference_features["simple_sha256"]: - raise ValueError(f"candidate {candidate} uses another classifier executable") - for name in changes: - changes[name].append(_paired_delta(features, reference_features, name)) - for name in LATE_FEATURES: - for level in level_surfaces: - radial_values[name][level].append( - np.asarray(candidate_by_level[level][name], dtype=float) - ) - aggregate = label_rows[candidate]["aggregate"] - prompt.append(float(aggregate["prompt"]["change"])) - prompt_se.append(float(aggregate["prompt"]["paired_se"])) - late.append(float(aggregate["late"]["change"])) - late_se.append(float(aggregate["late"]["paired_se"])) - labels = { - "prompt_change": prompt, - "prompt_paired_se": prompt_se, - "late_change": late, - "late_paired_se": late_se, - } - return ( - cases, - changes, - radial_values, - labels, - np.asarray(reference_features["surface_values"], dtype=float).tolist(), - ) - - -def calibrate( - atlas_root: Path, - reference: Path, - labels: Path, - level_surfaces: dict[str, tuple[str, ...]] | None = None, -) -> dict: - label_rows, label_document = _label_rows(labels) - levels = _radial_levels(level_surfaces) - ( - cases, - changes, - radial_values, - label_values, - radial_surface_values, - ) = _collect_calibration( - atlas_root, reference, label_rows, levels - ) - fits = {} - for name, target, uncertainty in ( - *((name, label_values["prompt_change"], label_values["prompt_paired_se"]) - for name in PROMPT_FEATURES), - *((name, label_values["late_change"], label_values["late_paired_se"]) - for name in LATE_FEATURES), - ): - shift_delta = np.asarray(changes[name]) - fits[name] = grouped_scalar_fit( - np.mean(shift_delta, axis=1), - shift_delta, - np.asarray(target), - np.asarray(uncertainty), - ) - if name in LATE_FEATURES: - fits[name]["radial"] = radial_convergence( - { - level: np.asarray(values) - for level, values in radial_values[name].items() - } - ) - topology_jpar_identical = all( - np.array_equal(changes[topology], changes[jpar]) - for topology, jpar in ( - ("prompt_topology_nonideal", "prompt_jpar_nonideal"), - ("late_topology_escape", "late_jpar_escape"), - ("late_topology_nonideal", "late_jpar_nonideal"), - ) - ) - return { - "schema_name": "alpha-loss.classifier-proxy-calibration", - "schema_version": 1, - "birth_surface": label_document["birth_surface"], - "radial_levels": { - level: list(surfaces) for level, surfaces in levels.items() - }, - "radial_surface_values": radial_surface_values, - "cases": cases, - "features": { - name: np.asarray(values).tolist() for name, values in changes.items() - }, - "labels": label_values, - "fits": fits, - "topology_jpar_identical": topology_jpar_identical, - "fractal_features": [], - } - - -def predict_case(frozen: dict, candidate: Path, reference: Path) -> dict: - if frozen.get("fractal_features") != []: - raise ValueError("fractal features are forbidden") - radial_surfaces = frozen.get("radial_surfaces") - if ( - not isinstance(radial_surfaces, list) - or len(radial_surfaces) < 2 - or radial_surfaces[0] != "s0p25000" - or len(set(radial_surfaces)) != len(radial_surfaces) - ): - raise ValueError("frozen heads do not define a valid radial grid") - surfaces = tuple(radial_surfaces) - candidate_features = extract_features(candidate, surfaces) - reference_features = extract_features(reference, surfaces) - predictions = {} - feature_deltas = {} - for target in ("prompt", "late"): - head = frozen[target] - feature = head["feature"] - delta = _paired_delta(candidate_features, reference_features, feature) - feature_deltas[target] = delta.tolist() - predictions[target] = (float(head["slope"]) * delta).tolist() - return { - "schema_name": "alpha-loss.classifier-proxy-prediction", - "schema_version": 1, - "wout_sha256": candidate_features["wout_sha256"], - "feature_deltas": feature_deltas, - "predictions": predictions, - "fractal_features": [], - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - commands = root.add_subparsers(dest="command", required=True) - calibration = commands.add_parser("fit") - calibration.add_argument("--atlas-root", type=Path, required=True) - calibration.add_argument("--reference", type=Path, required=True) - calibration.add_argument("--labels", type=Path, required=True) - calibration.add_argument("--radial-levels", type=Path) - calibration.add_argument("--out", type=Path, required=True) - prediction = commands.add_parser("predict") - prediction.add_argument("--frozen-heads", type=Path, required=True) - prediction.add_argument("--candidate", type=Path, required=True) - prediction.add_argument("--reference", type=Path, required=True) - prediction.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - if args.command == "fit": - level_surfaces = None - if args.radial_levels: - document = json.loads(args.radial_levels.read_text()) - level_surfaces = { - level: tuple(str(surface) for surface in surfaces) - for level, surfaces in document.items() - } - result = calibrate( - args.atlas_root.resolve(), - args.reference.resolve(), - args.labels.resolve(), - level_surfaces, - ) - else: - frozen = json.loads(args.frozen_heads.read_text()) - result = predict_case( - frozen, args.candidate.resolve(), args.reference.resolve() - ) - args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() diff --git a/classifier_proxy.py b/classifier_proxy.py deleted file mode 100644 index 1a76e6f..0000000 --- a/classifier_proxy.py +++ /dev/null @@ -1,132 +0,0 @@ -from __future__ import annotations - -from dataclasses import dataclass - -import numpy as np - -from spatial_barrier import periodic_components - - -@dataclass(frozen=True) -class ClassifierSurfaceFeatures: - unclassified_fraction: float - nonideal_fraction: float - jpar_nonideal_fraction: float - passing_fraction: float - unclassified_component_fraction: float - unclassified_component_count: float - aliasing_half_range: float - shift_unclassified_fractions: np.ndarray - shift_nonideal_fractions: np.ndarray - shift_jpar_nonideal_fractions: np.ndarray - - -def _weighted_fraction(mask: np.ndarray, valid: np.ndarray, weight: np.ndarray) -> float: - denominator = float(np.sum(weight[valid])) - if denominator <= 0.0: - raise ValueError("classifier grid has no valid weighted cells") - return float(np.sum(weight[mask & valid]) / denominator) - - -def _prompt_components( - prompt: np.ndarray, - valid: np.ndarray, - angular_weights: np.ndarray, - population_weights: np.ndarray, -) -> tuple[float, float]: - largest = 0.0 - denominator = 0.0 - count_total = 0.0 - count_weight = 0.0 - for mu_index in range(prompt.shape[0]): - for sign_index in range(prompt.shape[1]): - population = float(population_weights[mu_index, sign_index]) - channel_valid = valid[mu_index, sign_index] - channel_weight = angular_weights * population - denominator += float(np.sum(channel_weight[channel_valid])) - components, count = periodic_components( - prompt[mu_index, sign_index] & channel_valid - ) - areas = [ - float(np.sum(channel_weight[components == item])) - for item in range(1, count + 1) - ] - largest += max(areas, default=0.0) - count_total += population * count - count_weight += population - if denominator <= 0.0 or count_weight <= 0.0: - raise ValueError("classifier component weights must be positive") - return largest / denominator, count_total / count_weight - - -def classifier_surface_features( - topology: np.ndarray, - jpar: np.ndarray, - particle_index: np.ndarray, - passing: np.ndarray, - angular_weights: np.ndarray, - population_weights: np.ndarray | None = None, -) -> ClassifierSurfaceFeatures: - topology = np.asarray(topology) - jpar = np.asarray(jpar) - particle_index = np.asarray(particle_index) - passing = np.asarray(passing, dtype=bool) - if topology.ndim != 5 or particle_index.shape != topology.shape: - raise ValueError("classifier arrays must have shape (mu, sign, shift, theta, zeta)") - if passing.shape != topology.shape or jpar.shape != topology.shape: - raise ValueError("passing, J-parallel, and topology arrays differ") - weights = np.asarray(angular_weights, dtype=float) - expected = (topology.shape[2], *topology.shape[-2:]) - if weights.shape != expected or np.any(weights < 0.0): - raise ValueError("angular weights must have shape (shift, theta, zeta)") - population = ( - np.ones(topology.shape[:2], dtype=float) - if population_weights is None - else np.asarray(population_weights, dtype=float) - ) - if population.shape != topology.shape[:2] or np.any(population < 0.0): - raise ValueError("population weights must have shape (mu, sign)") - valid = particle_index >= 0 - shift_prompt = [] - shift_nonideal = [] - shift_jpar_nonideal = [] - shift_passing = [] - component_fraction = [] - component_count = [] - for shift in range(topology.shape[2]): - shift_valid = valid[:, :, shift] - shift_prompt_mask = (topology[:, :, shift] == 0) & ~passing[:, :, shift] - weight = population[:, :, None, None] * weights[shift] - shift_prompt.append( - _weighted_fraction(shift_prompt_mask, shift_valid, weight) - ) - shift_nonideal.append( - _weighted_fraction(topology[:, :, shift] == 2, shift_valid, weight) - ) - shift_jpar_nonideal.append( - _weighted_fraction(jpar[:, :, shift] == 2, shift_valid, weight) - ) - shift_passing.append( - _weighted_fraction(passing[:, :, shift], shift_valid, weight) - ) - largest, count = _prompt_components( - shift_prompt_mask, - shift_valid, - weights[shift], - population, - ) - component_fraction.append(largest) - component_count.append(count) - prompt = np.asarray(shift_prompt) - return ClassifierSurfaceFeatures( - unclassified_fraction=float(np.mean(prompt)), - nonideal_fraction=float(np.mean(shift_nonideal)), - jpar_nonideal_fraction=float(np.mean(shift_jpar_nonideal)), - passing_fraction=float(np.mean(shift_passing)), - unclassified_component_fraction=float(np.mean(component_fraction)), - unclassified_component_count=float(np.mean(component_count)), - aliasing_half_range=float(0.5 * np.ptp(prompt)), - shift_unclassified_fractions=prompt, - shift_nonideal_fractions=np.asarray(shift_nonideal), - shift_jpar_nonideal_fractions=np.asarray(shift_jpar_nonideal), - ) diff --git a/compare_barrier_overlap.py b/compare_barrier_overlap.py deleted file mode 100644 index 9daf0b4..0000000 --- a/compare_barrier_overlap.py +++ /dev/null @@ -1,36 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -from simple_barrier import paired_barrier_bootstrap - - -def main() -> None: - parser = argparse.ArgumentParser() - parser.add_argument("--reference", type=Path, required=True) - parser.add_argument("--candidate", type=Path, required=True) - parser.add_argument("--out", type=Path, required=True) - parser.add_argument("--bins", type=int, default=16) - parser.add_argument("--replicates", type=int, default=1000) - parser.add_argument("--seed", type=int, default=20260712) - parser.add_argument("--classifier", choices=("jpar", "topology"), default="topology") - args = parser.parse_args() - result = paired_barrier_bootstrap( - args.reference / "inner", - args.reference / "outer", - args.candidate / "inner", - args.candidate / "outer", - nbins=args.bins, - col={"jpar": 3, "topology": 4}[args.classifier], - replicates=args.replicates, - seed=args.seed, - ) - result["proxy_resolved"] = result["change"] <= -2.0 * result["paired_standard_error"] - args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() diff --git a/convert_spatial_reference.py b/convert_spatial_reference.py deleted file mode 100644 index a4c9244..0000000 --- a/convert_spatial_reference.py +++ /dev/null @@ -1,21 +0,0 @@ -#!/usr/bin/env python3 -import argparse -from pathlib import Path - -import numpy as np - -from spatial_grid import _to_reference_native - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--field", type=Path, required=True) - root.add_argument("--points", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - points = np.load(args.points) - np.save(args.out, _to_reference_native(args.field.resolve(), points)) diff --git a/evaluate_barrier_proxy.py b/evaluate_barrier_proxy.py deleted file mode 100644 index 9451c19..0000000 --- a/evaluate_barrier_proxy.py +++ /dev/null @@ -1,119 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -import os -import shutil -import socket -from datetime import datetime, timezone -from pathlib import Path - -import simple_barrier - - -def evaluate(args: argparse.Namespace) -> None: - if args.particles <= 0 or args.bins <= 0: - raise ValueError("particles and bins must be positive") - if not 0.0 < args.inner_surface < args.outer_surface < 1.0: - raise ValueError("proxy surfaces must satisfy 0 < inner < outer < 1") - executable = args.simple_executable.resolve() - executable_hash = simple_barrier.file_sha256(executable) - if executable_hash != args.simple_sha256: - raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") - wout = args.wout.resolve() - wout_hash = simple_barrier.file_sha256(wout) - if wout_hash != args.wout_sha256: - raise ValueError(f"unexpected equilibrium hash {wout_hash}") - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - rz_scale, b_scale = simple_barrier.reactor_scale(wout) - metrics = simple_barrier.barrier_metrics( - wout, - s_inner=args.inner_surface, - s_outer=args.outer_surface, - ntestpart=args.particles, - rz_scale=rz_scale, - b_scale=b_scale, - facE_al=1.0, - trace_time=args.trace_time, - seed=args.seed, - classifier="topology", - overlap_bins=args.bins, - simple_executable=executable, - keep_workdir=True, - timeout_s=args.timeout, - ) - workdir = Path(str(metrics.pop("workdir"))) - classification = output / "classification" - shutil.move(str(workdir), classification) - for surface in ("inner", "outer"): - write_execution_record( - classification / surface, - executable, - executable_hash, - wout_hash, - args.seed, - ) - result = { - "status": "ok", - "wout_sha256": wout_hash, - "simple_sha256": executable_hash, - "particles": args.particles, - "seed": args.seed, - "inner_surface": args.inner_surface, - "outer_surface": args.outer_surface, - "overlap_bins": args.bins, - "trace_time": args.trace_time, - "barrier": metrics, - } - (output / "result.json").write_text( - json.dumps(result, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--wout", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--simple-executable", type=Path, required=True) - root.add_argument("--simple-sha256", required=True) - root.add_argument("--wout-sha256", required=True) - root.add_argument("--particles", type=int, default=3000) - root.add_argument("--seed", type=int, default=12345) - root.add_argument("--inner-surface", type=float, default=0.3) - root.add_argument("--outer-surface", type=float, default=0.6) - root.add_argument("--bins", type=int, default=16) - root.add_argument("--trace-time", type=float, default=2.0e-2) - root.add_argument("--timeout", type=float, default=7200.0) - return root - - -def write_execution_record( - run: Path, - executable: Path, - executable_hash: str, - wout_hash: str, - seed: int, -) -> None: - input_hash = simple_barrier.file_sha256(run / "simple.in") - (run / "output_checksums.txt").write_text( - f"{executable_hash} {executable}\n" - f"{wout_hash} wout.nc\n" - f"{input_hash} simple.in\n" - ) - (run / "execution.txt").write_text( - f"simple_bin={executable}\n" - f"host={socket.gethostname()}\n" - f"slurm_job={os.environ.get('SLURM_JOB_ID', '')}\n" - f"seed={seed}\n" - f"completed={datetime.now(timezone.utc).astimezone().isoformat()}\n" - ) - - -def main() -> None: - evaluate(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/evaluate_classifier_proxy.py b/evaluate_classifier_proxy.py deleted file mode 100644 index 98abc8c..0000000 --- a/evaluate_classifier_proxy.py +++ /dev/null @@ -1,74 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np - -from classifier_proxy import classifier_surface_features - - -def _jpar(data, path: Path) -> np.ndarray: - if "jpar" in data.files: - return data["jpar"] - classes = np.loadtxt(path.parent / "class_parts.dat", ndmin=2) - particle_index = data["particle_index"] - selected = particle_index >= 0 - indices = particle_index[selected] - if classes.shape[1] < 4 or np.max(indices, initial=-1) >= len(classes): - raise ValueError("class_parts.dat cannot supply the J-parallel classifier") - jpar = np.zeros(particle_index.shape, dtype=np.int8) - jpar[selected] = classes[indices, 3].astype(np.int8) - return jpar - - -def evaluate(path: Path) -> dict: - data = np.load(path) - result = classifier_surface_features( - data["topology"], - _jpar(data, path), - data["particle_index"], - data["passing"], - data["weights"], - ) - return { - "schema_name": "alpha-loss.classifier-prompt-features", - "schema_version": 1, - "surface": float(data["surface"]), - "unclassified_fraction": result.unclassified_fraction, - "nonideal_fraction": result.nonideal_fraction, - "jpar_nonideal_fraction": result.jpar_nonideal_fraction, - "passing_fraction": result.passing_fraction, - "unclassified_component_fraction": result.unclassified_component_fraction, - "unclassified_component_count": result.unclassified_component_count, - "aliasing_half_range": result.aliasing_half_range, - "shift_unclassified_fractions": ( - result.shift_unclassified_fractions.tolist() - ), - "shift_nonideal_fractions": result.shift_nonideal_fractions.tolist(), - "shift_jpar_nonideal_fractions": ( - result.shift_jpar_nonideal_fractions.tolist() - ), - "simple_sha256": str(data["simple_sha256"]), - "trace_time": float(data["trace_time"]), - "wout_sha256": str(data["wout_sha256"]), - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--topology", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - payload = evaluate(args.topology.resolve()) - args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() diff --git a/evaluate_direct_loss.py b/evaluate_direct_loss.py index dcdb496..761c43e 100644 --- a/evaluate_direct_loss.py +++ b/evaluate_direct_loss.py @@ -6,8 +6,8 @@ import shutil from pathlib import Path -import simple_barrier -from evaluate_barrier_proxy import write_execution_record +import simple_direct +from execution_record import write_execution_record def evaluate(args: argparse.Namespace) -> None: @@ -18,16 +18,16 @@ def evaluate(args: argparse.Namespace) -> None: if not 0.0 < args.prompt_time < args.trace_time: raise ValueError("loss windows must satisfy 0 < prompt < trace") executable = args.simple_executable.resolve() - executable_hash = simple_barrier.file_sha256(executable) + executable_hash = simple_direct.file_sha256(executable) if executable_hash != args.simple_sha256: raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") wout = args.wout.resolve() - wout_hash = simple_barrier.file_sha256(wout) + wout_hash = simple_direct.file_sha256(wout) if wout_hash != args.wout_sha256: raise ValueError(f"unexpected equilibrium hash {wout_hash}") output = args.out.resolve() output.mkdir(parents=True, exist_ok=False) - metrics = simple_barrier.direct_loss_metrics( + metrics = simple_direct.direct_loss_metrics( wout, ntestpart=args.particles, expected_simple_sha256=executable_hash, @@ -66,12 +66,12 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--simple-executable", type=Path, required=True) root.add_argument("--simple-sha256", required=True) root.add_argument("--wout-sha256", required=True) - root.add_argument("--particles", type=int, default=1024) + root.add_argument("--particles", type=int, default=256) root.add_argument("--seed", type=int, default=12345) - root.add_argument("--birth-surface", type=float, default=0.3) + root.add_argument("--birth-surface", type=float, default=0.25) root.add_argument("--prompt-time", type=float, default=1.0e-3) - root.add_argument("--trace-time", type=float, default=3.0e-1) - root.add_argument("--timeout", type=float, default=86400.0) + root.add_argument("--trace-time", type=float, default=1.0e-1) + root.add_argument("--timeout", type=float, default=900.0) return root diff --git a/evaluate_spatial_atlas.py b/evaluate_spatial_atlas.py deleted file mode 100644 index 6ad0aab..0000000 --- a/evaluate_spatial_atlas.py +++ /dev/null @@ -1,77 +0,0 @@ -#!/usr/bin/env python3 -import argparse -import json -from pathlib import Path - -import numpy as np - -from spatial_atlas import ( - fixed_shell_nonideal_volumes, - load_spatial_atlas, - score_spatial_atlas, -) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--topology", type=Path, nargs="+", required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--risk-out", type=Path, required=True) - root.add_argument("--sigma-cells", type=float, default=1.0) - root.add_argument("--classifier", choices=("topology", "jpar"), default="topology") - root.add_argument("--shell-inner", type=float) - root.add_argument("--shell-outer", type=float) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - atlas = load_spatial_atlas([path.resolve() for path in args.topology]) - result = score_spatial_atlas( - atlas, sigma_cells=args.sigma_cells, classifier=args.classifier - ) - payload = { - "aliasing_half_range": result.aliasing_half_range, - "refinement_changes": result.refinement_changes.tolist(), - "refinement_interval": result.refinement_interval, - "schema_name": "alpha-loss.spatial-barrier-score", - "schema_version": 2, - "classifier": args.classifier, - "score": result.score, - "shift_escape_volumes": result.shift_escape_volumes.tolist(), - "shift_minimum_separator_widths": ( - result.shift_minimum_separator_widths.tolist() - ), - "shift_mean_separator_widths": result.shift_mean_separator_widths.tolist(), - "shift_nonideal_volumes": result.shift_nonideal_volumes.tolist(), - "shift_open_channel_fractions": ( - result.shift_open_channel_fractions.tolist() - ), - "shift_scores": result.shift_scores.tolist(), - "shift_worst_channels": result.shift_worst_channels.tolist(), - "sigma_cells": args.sigma_cells, - "surfaces": result.surfaces.tolist(), - "simple_sha256": str(atlas["simple_sha256"]), - "trace_time": float(atlas["trace_time"]), - "wout_sha256": str(atlas["wout_sha256"]), - } - if (args.shell_inner is None) != (args.shell_outer is None): - raise ValueError("fixed shell requires both bounds") - if args.shell_inner is not None: - payload["shell_inner"] = args.shell_inner - payload["shell_outer"] = args.shell_outer - payload["shift_shell_nonideal_volumes"] = fixed_shell_nonideal_volumes( - atlas, - args.classifier, - args.shell_inner, - args.shell_outer, - ).tolist() - args.out.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") - np.savez_compressed( - args.risk_out, - risk=result.risk, - surfaces=result.surfaces, - shifts=atlas["shifts"], - lambda_values=atlas["lambda_values"], - signs=atlas["signs"], - ) diff --git a/evaluate_spatial_surface.py b/evaluate_spatial_surface.py deleted file mode 100644 index a64eaa4..0000000 --- a/evaluate_spatial_surface.py +++ /dev/null @@ -1,28 +0,0 @@ -#!/usr/bin/env python3 -import argparse -from pathlib import Path - -from spatial_grid import run_surface_classification - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--wout", type=Path, required=True) - root.add_argument("--design", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--simple-executable", type=Path, required=True) - root.add_argument("--trace-time", type=float, default=0.02) - root.add_argument("--timeout", type=float, default=3600.0) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - run_surface_classification( - args.wout.resolve(), - args.design.resolve(), - args.out.resolve(), - args.simple_executable.resolve(), - trace_time=args.trace_time, - timeout_seconds=args.timeout, - ) diff --git a/evaluate_threshold_loss.py b/evaluate_threshold_loss.py deleted file mode 100644 index 81df388..0000000 --- a/evaluate_threshold_loss.py +++ /dev/null @@ -1,117 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -import shutil -from pathlib import Path - -import numpy as np - -import simple_barrier -from evaluate_barrier_proxy import write_execution_record -from loss_threshold_objective import threshold_crossing, threshold_objective - - -def evaluate(args: argparse.Namespace) -> None: - validate(args) - executable = args.simple_executable.resolve() - executable_hash = simple_barrier.file_sha256(executable) - if executable_hash != args.simple_sha256: - raise ValueError(f"unexpected SIMPLE executable hash {executable_hash}") - wout = args.wout.resolve() - wout_hash = simple_barrier.file_sha256(wout) - if wout_hash != args.wout_sha256: - raise ValueError(f"unexpected equilibrium hash {wout_hash}") - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - metrics = simple_barrier.direct_loss_metrics( - wout, - ntestpart=args.particles, - expected_simple_sha256=executable_hash, - trace_time=args.trace_time, - prompt_time=args.prompt_time, - sbeg=args.birth_surface, - seed=args.seed, - simple_executable=executable, - keep_workdir=True, - timeout_s=args.timeout, - ) - workdir = Path(str(metrics.pop("workdir"))) - direct = output / "direct" - shutil.move(str(workdir), direct) - write_execution_record(direct, executable, executable_hash, wout_hash, args.seed) - curve = np.loadtxt(direct / "confined_fraction.dat", ndmin=2) - scores = score_trace(curve, metrics["total_loss"], args) - result = { - "status": "ok", - "wout_sha256": wout_hash, - "simple_sha256": executable_hash, - "particles": args.particles, - "seed": args.seed, - "birth_surface": args.birth_surface, - "prompt_time": args.prompt_time, - "trace_time": args.trace_time, - "loss_threshold": args.loss_threshold, - "epsilon": args.epsilon, - **scores, - "full_trace_completed": True, - "late_constraint_available": True, - "direct": metrics, - } - (output / "result.json").write_text( - json.dumps(result, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def score_trace(curve: np.ndarray, total_loss: float, args: argparse.Namespace) -> dict: - crossing = threshold_crossing(curve, args.loss_threshold) - threshold_score = threshold_objective( - total_loss, - args.trace_time, - args.loss_threshold, - crossing_time=crossing, - epsilon=args.epsilon, - ) - return { - "objective": float(total_loss), - "threshold_score": threshold_score, - "crossing_time": crossing, - } - - -def validate(args: argparse.Namespace) -> None: - if args.particles <= 0: - raise ValueError("particles must be positive") - if not 0.0 < args.birth_surface < 1.0: - raise ValueError("birth surface must satisfy 0 < s < 1") - if not 0.0 < args.prompt_time < args.trace_time: - raise ValueError("prompt time must precede the trace endpoint") - if not 0.0 < args.loss_threshold < 1.0 or args.epsilon <= 0.0: - raise ValueError("loss threshold and epsilon are outside their ranges") - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--wout", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--simple-executable", type=Path, required=True) - root.add_argument("--simple-sha256", required=True) - root.add_argument("--wout-sha256", required=True) - root.add_argument("--particles", type=int, default=1024) - root.add_argument("--seed", type=int, default=12345) - root.add_argument("--birth-surface", type=float, default=0.3) - root.add_argument("--prompt-time", type=float, default=1.0e-3) - root.add_argument("--trace-time", type=float, default=3.0e-1) - root.add_argument("--loss-threshold", type=float, default=0.38) - root.add_argument("--epsilon", type=float, default=1.0e-6) - root.add_argument("--timeout", type=float, default=86400.0) - return root - - -def main() -> None: - evaluate(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/evaluate_vmec_geometry.py b/evaluate_vmec_geometry.py new file mode 100755 index 0000000..1646da6 --- /dev/null +++ b/evaluate_vmec_geometry.py @@ -0,0 +1,71 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from Alan_objectives import MaxElongationPen, MirrorRatioPen + + +def evaluate( + wout: Path, + *, + mirror_limit: float = 0.20, + elongation_limit: float = 6.0, +) -> dict: + from simsopt.mhd import Vmec + + if not 0.0 < mirror_limit < 1.0 or elongation_limit <= 1.0: + raise ValueError("geometry limits are outside their physical ranges") + vmec = Vmec(str(wout.resolve()), verbose=False) + metrics = { + "aspect": float(vmec.aspect()), + "mean_iota": float(vmec.mean_iota()), + "vacuum_well": float(vmec.vacuum_well()), + "mirror_ratio": float(MirrorRatioPen(v=vmec, output_mirror=True)), + "max_elongation": float(MaxElongationPen(vmec=vmec, return_elongation=True)), + } + if not np.isfinite(list(metrics.values())).all(): + raise ValueError("VMEC geometry metrics must be finite") + constraints = [ + metrics["mirror_ratio"] / mirror_limit - 1.0, + metrics["max_elongation"] / elongation_limit - 1.0, + ] + return { + "schema_name": "alpha-loss.direct-geometry", + "schema_version": 1, + "wout": str(wout.resolve()), + "metrics": metrics, + "constraint_names": ["mirror_ratio", "max_elongation"], + "constraint_limits": [mirror_limit, elongation_limit], + "constraints": constraints, + "feasible": bool(max(constraints) <= 0.0), + } + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--mirror-limit", type=float, default=0.20) + root.add_argument("--elongation-limit", type=float, default=6.0) + return root + + +def main() -> None: + args = parser().parse_args() + document = evaluate( + args.wout, + mirror_limit=args.mirror_limit, + elongation_limit=args.elongation_limit, + ) + args.out.write_text( + json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/execution_record.py b/execution_record.py new file mode 100644 index 0000000..ee2decd --- /dev/null +++ b/execution_record.py @@ -0,0 +1,30 @@ +from __future__ import annotations + +import os +import socket +from datetime import datetime, timezone +from pathlib import Path + +from simple_direct import file_sha256 + + +def write_execution_record( + run: Path, + executable: Path, + executable_hash: str, + wout_hash: str, + seed: int, +) -> None: + input_hash = file_sha256(run / "simple.in") + (run / "output_checksums.txt").write_text( + f"{executable_hash} {executable}\n" + f"{wout_hash} wout.nc\n" + f"{input_hash} simple.in\n" + ) + (run / "execution.txt").write_text( + f"simple_bin={executable}\n" + f"host={socket.gethostname()}\n" + f"slurm_job={os.environ.get('SLURM_JOB_ID', '')}\n" + f"seed={seed}\n" + f"completed={datetime.now(timezone.utc).astimezone().isoformat()}\n" + ) diff --git a/freeze_classifier_heads.py b/freeze_classifier_heads.py deleted file mode 100644 index 12f0cf1..0000000 --- a/freeze_classifier_heads.py +++ /dev/null @@ -1,93 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -PROMPT_ORDER = ( - "prompt_topology_nonideal", - "prompt_jpar_nonideal", - "prompt_unclassified", -) -LATE_ORDER = ( - "late_topology_escape", - "late_jpar_escape", - "late_topology_nonideal", - "late_jpar_nonideal", -) - - -def _select( - fits: dict, order: tuple[str, ...], target: str, require_radial: bool = False -) -> dict: - for name in order: - result = fits[name] - radial_passes = not require_radial or result.get("radial", {}).get("passes") - if result["passes"] and radial_passes: - return { - "feature": name, - "slope": float(result["slope"]), - "training_spearman": float(result["spearman"]), - } - raise ValueError(f"no {target} classifier head passes the frozen training gates") - - -def freeze(calibration: dict) -> dict: - if calibration.get("fractal_features") != []: - raise ValueError("fractal features are forbidden") - radial_surfaces = calibration.get("radial_levels", {}).get("fine") - radial_surface_values = calibration.get("radial_surface_values") - if ( - not isinstance(radial_surfaces, list) - or len(radial_surfaces) < 2 - or radial_surfaces[0] != "s0p25000" - or len(set(radial_surfaces)) != len(radial_surfaces) - or not isinstance(radial_surface_values, list) - or len(radial_surface_values) != len(radial_surfaces) - or radial_surface_values[0] != 0.25 - or any( - right <= left - for left, right in zip( - radial_surface_values[:-1], radial_surface_values[1:], strict=True - ) - ) - ): - raise ValueError("calibration must define the converged fine radial grid") - fits = calibration["fits"] - prompt = _select(fits, PROMPT_ORDER, "prompt") - late = _select(fits, LATE_ORDER, "late", require_radial=True) - return { - "schema_name": "alpha-loss.frozen-classifier-heads", - "schema_version": 1, - "birth_surface": 0.25, - "trace_time": 0.02, - "prompt": prompt, - "late": late, - "radial_surfaces": radial_surfaces, - "radial_surface_values": radial_surface_values, - "gamma_c_role": "independent_guard", - "fractal_features": [], - "heldout_status": "pending", - "horizon_status": "pending", - "radial_status": "passed", - "angular_status": "pending", - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--calibration", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - calibration = json.loads(args.calibration.read_text()) - args.out.write_text(json.dumps(freeze(calibration), indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() diff --git a/generate_spatial_grid.py b/generate_spatial_grid.py deleted file mode 100644 index a3b113d..0000000 --- a/generate_spatial_grid.py +++ /dev/null @@ -1,34 +0,0 @@ -#!/usr/bin/env python3 -import argparse -from pathlib import Path - -import numpy as np - -from spatial_grid import generate_design - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--wout", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--surfaces", type=float, nargs="+", required=True) - root.add_argument("--ntheta", type=int, default=16) - root.add_argument("--nzeta", type=int, default=16) - root.add_argument("--nmu", type=int, default=9) - root.add_argument("--rz-scale", type=float) - root.add_argument("--b-scale", type=float) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - generate_design( - args.wout.resolve(), - args.out.resolve(), - np.asarray(args.surfaces), - ntheta=args.ntheta, - nzeta=args.nzeta, - nmu=args.nmu, - rz_scale=args.rz_scale, - b_scale=args.b_scale, - ) diff --git a/loss_threshold_objective.py b/loss_threshold_objective.py deleted file mode 100644 index ea55e25..0000000 --- a/loss_threshold_objective.py +++ /dev/null @@ -1,60 +0,0 @@ -from __future__ import annotations - -import numpy as np - - -def threshold_crossing(curve: np.ndarray, threshold: float) -> float | None: - values = np.asarray(curve, dtype=float) - if values.ndim != 2 or values.shape[1] < 3 or len(values) == 0: - raise ValueError("confinement curve must have time and two confined fractions") - if not 0.0 < threshold < 1.0: - raise ValueError("loss threshold must lie in (0,1)") - time = values[:, 0] - loss = 1.0 - values[:, 1] - values[:, 2] - if ( - not np.isfinite(time).all() - or not np.isfinite(loss).all() - or time[0] < 0.0 - or np.any(np.diff(time) <= 0.0) - or np.any((loss < -1.0e-12) | (loss > 1.0 + 1.0e-12)) - or np.any(np.diff(loss) < -1.0e-12) - ): - raise ValueError("confinement curve is not finite and monotone") - reached = np.flatnonzero(loss >= threshold) - if not len(reached): - return None - upper = int(reached[0]) - lower_time, lower_loss = (0.0, 0.0) if upper == 0 else (time[upper - 1], loss[upper - 1]) - upper_time, upper_loss = time[upper], loss[upper] - if upper_loss == lower_loss: - return float(upper_time) - fraction = (threshold - lower_loss) / (upper_loss - lower_loss) - return float(lower_time + fraction * (upper_time - lower_time)) - - -def threshold_objective( - loss: float, - trace_time: float, - threshold: float, - *, - crossing_time: float | None, - epsilon: float = 1.0e-6, -) -> float: - values = np.asarray([loss, trace_time, threshold, epsilon], dtype=float) - if not np.isfinite(values).all(): - raise ValueError("threshold-objective inputs must be finite") - if not 0.0 <= loss <= 1.0 or trace_time <= 0.0: - raise ValueError("loss and trace time are outside their ranges") - if not 0.0 < threshold < 1.0 or epsilon <= 0.0: - raise ValueError("threshold and epsilon are outside their ranges") - if crossing_time is not None: - if not 0.0 < crossing_time <= trace_time or loss < threshold: - raise ValueError("threshold crossing is inconsistent with the trace") - return float(-np.log10(crossing_time)) - if loss > threshold: - raise ValueError("a trace above threshold requires a crossing time") - return float( - np.log10(loss + epsilon) - - np.log10(trace_time) - - np.log10(threshold + epsilon) - ) diff --git a/main.py b/main.py index d1b08e4..97e5381 100644 --- a/main.py +++ b/main.py @@ -1,564 +1,8 @@ -#!/usr/bin/env python -import os -import glob -import time -import shutil -import vmecPlot2 -import numpy as np -import pandas as pd -from mpi4py import MPI -import booz_xform as bx -from pathlib import Path -import matplotlib.pyplot as plt -from simsopt import make_optimizable -from simsopt.mhd import Vmec, Boozer -from simsopt.util import MpiPartition -from simsopt.solve import least_squares_mpi_solve, least_squares_serial_solve -from simsopt.mhd import QuasisymmetryRatioResidual -from simsopt.objectives import LeastSquaresProblem -import simple_barrier -from scipy.optimize import minimize, basinhopping, differential_evolution, dual_annealing -from Alan_objectives import MaxElongationPen, MirrorRatioPen -mpi = MpiPartition() -this_path = Path(__file__).parent.resolve() -def pprint(*args, **kwargs): - if MPI.COMM_WORLD.rank == 0: - print(*args, **kwargs) -############################################################################ -#### Input Parameters -############################################################################ -MAXITER = 500 -max_modes = [1, 2] -QA_or_QH_or_QI = 'QA' -opt_quasisymmetry = False -opt_EP = True -opt_well = False -opt_iota = False -opt_Mirror = True -opt_Elongation = True -plot_result = True -optimizer = 'dual_annealing' # least_squares_diff, least_squares, basinhopping, differential_evolution, dual_annealing -use_previous_results_if_available = os.environ.get("EP_OPT_RESUME", "0") == "1" -objective_mode = os.environ.get("EP_OPT_OBJECTIVE", "barrier") -if objective_mode not in ("barrier", "barrier_early", "neat"): - raise ValueError( - "EP_OPT_OBJECTIVE must be 'barrier', 'barrier_early', or 'neat', " - f"got {objective_mode}" - ) -if os.environ.get("EP_OPT_SCALE_MODEL", "0") == "1": - raise ValueError( - "EP_OPT_SCALE_MODEL is not supported: evaluate 3.5 MeV alphas on the " - "reactor-scaled equilibrium" - ) -if float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) != 1.0: - raise ValueError("EP_OPT_FAC_E_AL must be 1 for 3.5 MeV alpha evaluation") +#!/usr/bin/env python3 +"""Prime the direct 100 ms constrained-TuRBO alpha-loss study.""" -weight_optEP = 100.0 -weight_opt_Mirror = 100.0 -weight_opt_Elongation = 10.0 -weight_opt_well = 0.1 -if QA_or_QH_or_QI == 'QA': aspect_ratio_target = 6 -elif QA_or_QH_or_QI == 'QH': aspect_ratio_target = 7 -elif QA_or_QH_or_QI == 'QI': aspect_ratio_target = 8 +from prime_direct_scbo import main -s_initial = 0.3 # initial normalized toroidal magnetic flux (radial VMEC coordinate) -nparticles = 600 # number of particles -tfinal = 1e-2 # total time of tracing in seconds -nsamples = 1500 # number of time steps -multharm = 3 # angular grid factor -ns_s = 3 # spline order over s -ns_tp = 3 # spline order over theta and phi -nper = 400 # number of periods for initial field line -npoiper = 150 # number of points per period on this field line -npoiper2 = 120 # points per period for integrator step -notrace_passing = 0 # if 1 skips tracing of passing particles, else traces them -nruns_opt_average = 1 # number of particle tracing runs to average over in cost function -iota_target = -0.42 -well_target = 0.1 - -diff_rel_step = 1e-1 -diff_abs_step = 1e-2 - -output_path_parameters=f'output_{optimizer}_{QA_or_QH_or_QI}.csv' -###################################### -###################################### -fast_mode = os.environ.get('EP_OPT_FAST', '0') == '1' -if fast_mode: - MAXITER = int(os.environ.get('EP_OPT_FAST_MAXITER', '2')) - max_modes = [int(os.environ.get('EP_OPT_FAST_MAXMODE', '1'))] - plot_result = False - s_initial = float(os.environ.get('EP_OPT_FAST_S_INITIAL', str(s_initial))) - nparticles = int(os.environ.get('EP_OPT_FAST_NPARTICLES', '50')) - nsamples = int(os.environ.get('EP_OPT_FAST_NSAMPLES', '200')) - tfinal = float(os.environ.get('EP_OPT_FAST_TFINAL', '1e-5')) - nper = int(os.environ.get('EP_OPT_FAST_NPER', '40')) - npoiper = int(os.environ.get('EP_OPT_FAST_NPOIPER', '40')) - npoiper2 = int(os.environ.get('EP_OPT_FAST_NPOIPER2', '30')) - notrace_passing = int(os.environ.get('EP_OPT_FAST_NOTRACE_PASSING', '0')) -else: - MAXITER = int(os.environ.get("EP_OPT_MAXITER", str(MAXITER))) - nparticles = int(os.environ.get("EP_OPT_NPARTICLES", str(nparticles))) - nsamples = int(os.environ.get("EP_OPT_NSAMPLES", str(nsamples))) - tfinal = float(os.environ.get("EP_OPT_TFINAL", str(tfinal))) - multharm = int(os.environ.get("EP_OPT_MULTHARM", str(multharm))) - ns_s = int(os.environ.get("EP_OPT_NS_S", str(ns_s))) - ns_tp = int(os.environ.get("EP_OPT_NS_TP", str(ns_tp))) - nper = int(os.environ.get("EP_OPT_NPER", str(nper))) - npoiper = int(os.environ.get("EP_OPT_NPOIPER", str(npoiper))) - npoiper2 = int(os.environ.get("EP_OPT_NPOIPER2", str(npoiper2))) - notrace_passing = int(os.environ.get("EP_OPT_NOTRACE_PASSING", str(notrace_passing))) - plot_result = os.environ.get("EP_OPT_PLOT", "1") == "1" - if objective_mode in ('barrier', 'barrier_early') and "EP_OPT_TFINAL" not in os.environ: - tfinal = 2e-2 -barrier_s_outer = float(os.environ.get("EP_OPT_BARRIER_S_OUTER", "0.6")) -short_loss_weight = float(os.environ.get("EP_OPT_SHORT_LOSS_WEIGHT", "0.25")) -short_loss_limit_text = os.environ.get("EP_OPT_SHORT_LOSS_LIMIT", "").strip() -short_loss_limit = float(short_loss_limit_text) if short_loss_limit_text else None -short_loss_excess_penalty = float( - os.environ.get("EP_OPT_SHORT_LOSS_EXCESS_PENALTY", "100.0") -) - -if QA_or_QH_or_QI == 'QA': nfp=2 -elif QA_or_QH_or_QI == 'QH': nfp=4 -elif QA_or_QH_or_QI == 'QI': nfp=3 # Change it later to vmec.indata.nfp -OUT_DIR_APPENDIX=f'out_s{s_initial}_NFP{nfp}' -if opt_quasisymmetry: OUT_DIR_APPENDIX+=f'_{QA_or_QH_or_QI}' -if opt_well: OUT_DIR_APPENDIX+=f'_well' -if fast_mode: - out_base = os.environ.get('EP_OPT_FAST_OUTDIR_BASE', '/tmp') - OUT_DIR = os.path.join(out_base, OUT_DIR_APPENDIX + '_smoke') -else: - OUT_DIR = os.path.join(this_path, OUT_DIR_APPENDIX) -os.makedirs(OUT_DIR, exist_ok=True) -###################################### -dest = os.path.join(OUT_DIR,OUT_DIR_APPENDIX+'_previous') -checkpoint_name = "input.checkpoint" -checkpoint_path = os.path.join(OUT_DIR, checkpoint_name) -final_path = os.path.join(OUT_DIR, "input.final") -resume_candidates = [ - final_path, - checkpoint_path, - os.path.join(dest, "input.final"), - os.path.join(dest, checkpoint_name), -] -if use_previous_results_if_available and any(os.path.isfile(p) for p in resume_candidates): - archive_previous = os.environ.get("EP_OPT_ARCHIVE_PREVIOUS", "0") == "1" - if archive_previous: - if MPI.COMM_WORLD.rank == 0: - os.makedirs(dest, exist_ok=True) - if os.path.isfile(final_path) and not os.path.isfile(os.path.join(dest, "input.final")): - files = os.listdir(OUT_DIR) - for f in files: - shutil.move(os.path.join(OUT_DIR, f), dest) - else: - time.sleep(0.5) - filename = ( - os.path.join(dest, "input.final") - if os.path.isfile(os.path.join(dest, "input.final")) - else os.path.join(dest, checkpoint_name) - ) - else: - filename = final_path if os.path.isfile(final_path) else checkpoint_path -else: - input_override = os.environ.get("EP_OPT_VMEC_INPUT", "").strip() - if input_override: - filename = input_override if os.path.isabs(input_override) else os.path.join(this_path, input_override) - else: - if QA_or_QH_or_QI == 'QA': filename = os.path.join(this_path, 'initial_configs', 'input.nfp2_QA') - elif QA_or_QH_or_QI == 'QH': filename = os.path.join(this_path, 'initial_configs', 'input.nfp4_QH') - elif QA_or_QH_or_QI == 'QI': filename = os.path.join(this_path, 'initial_configs', 'input.QI') -os.chdir(OUT_DIR) -if MPI.COMM_WORLD.rank == 0: - pprint(f"VMEC input: {filename}") -vmec = Vmec(filename, mpi=mpi, verbose=False) -vmec.keep_all_files = os.environ.get("EP_OPT_KEEP_ALL_FILES", "1") == "1" -surf = vmec.boundary -###################################### -def output_dofs_to_csv(dofs,mean_iota,aspect,classification_loss_fraction,eff_time,mirror_ratio,max_elongation,barrier_overlap=np.nan,prompt_loss=np.nan,ep_objective=np.nan): - keys=np.concatenate([[f'x({i})' for i, dof in enumerate(dofs)],['mean_iota'],['aspect'],['classification_loss_fraction'],['eff_time'],['mirror_ratio'],['max_elongation'],['barrier_overlap'],['prompt_loss'],['ep_objective']]) - values=np.concatenate([dofs,[mean_iota],[aspect],[classification_loss_fraction],[eff_time],[mirror_ratio],[max_elongation],[barrier_overlap],[prompt_loss],[ep_objective]]) - dictionary = dict(zip(keys, values)) - df = pd.DataFrame(data=[dictionary]) - if not os.path.exists(output_path_parameters): pd.DataFrame(columns=df.columns).to_csv(output_path_parameters, index=False) - df.to_csv(output_path_parameters, mode='a', header=False, index=False) -###################################### -optElongation = make_optimizable(MaxElongationPen, vmec) -optMirror = make_optimizable(MirrorRatioPen, vmec) -###################################### -def run_simple_metrics_for_vmec(v: Vmec, *, nparticles_: int, tfinal_: float, nsamples_: int): - from neat.simple_classification import ( - default_fast_classification_config, - run_simple_fast_classification, - run_simple_loss, - ) - simple_executable = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") - if simple_executable is None: - candidates = [ - Path("/home/ert/code/SIMPLE/build/simple.x"), - (this_path / ".." / "NEAT" / "external" / "simple" / "build" / "simple.x").resolve(), - ] - for candidate in candidates: - if candidate.exists(): - simple_executable = str(candidate) - break - - base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) - Aminor_scale, B_scale = simple_barrier.reactor_scale(v.output_file) - facE_al = base_facE_al - - # Generate a trapped-focused starting distribution: - # SIMPLE's default pitch sampling can yield mostly passing particles for some equilibria. - # We run a very short sampling pass (writes start.dat), then overwrite pitch to be small. - pitch_max = float(os.environ.get("EP_OPT_PITCH_MAX", "0.05")) - sample_cfg = { - "ntestpart": int(nparticles_), - "trace_time": 1.0e-6, - "ntimstep": 2, - "sbeg": float(s_initial), - "multharm": int(multharm), - "ns_s": int(ns_s), - "ns_tp": int(ns_tp), - "npoiper": int(npoiper), - "npoiper2": int(npoiper2), - "nper": int(nper), - "vmec_B_scale": float(B_scale), - "vmec_RZ_scale": float(Aminor_scale), - "facE_al": float(facE_al), - "deterministic": True, - "startmode": 1, - } - sample_result = run_simple_loss( - wout_path=v.output_file, - config=sample_cfg, - simple_executable=simple_executable, - keep_workdir=True, - timeout_s=300.0, - ) - start_path = sample_result.workdir / "start.dat" - if not start_path.exists(): - raise FileNotFoundError(start_path) - start = np.loadtxt(start_path, ndmin=2) - if start.shape[0] != int(nparticles_) or start.shape[1] < 5: - raise ValueError(f"Unexpected start.dat shape: {start.shape}") - rng = np.random.default_rng(0) - if pitch_max <= 0.0: - start[:, 4] = 0.0 - else: - start[:, 4] = rng.uniform(-pitch_max, pitch_max, size=start.shape[0]) - trapped_start_path = sample_result.workdir / "start_trapped.dat" - np.savetxt(trapped_start_path, start) - - cfg = default_fast_classification_config( - ntestpart=nparticles_, - trace_time_s=tfinal_, - tcut_s=-1.0, - multharm=multharm, - ns_s=ns_s, - ns_tp=ns_tp, - class_plot=True, - fast_class=False, - deterministic=True, - notrace_passing=notrace_passing, - ) - cfg["sbeg"] = float(s_initial) - cfg["ntimstep"] = int(nsamples_) - cfg["npoiper"] = int(npoiper) - cfg["npoiper2"] = int(npoiper2) - cfg["nper"] = int(nper) - cfg["vmec_B_scale"] = float(B_scale) - cfg["vmec_RZ_scale"] = float(Aminor_scale) - cfg["facE_al"] = float(facE_al) - - weights = { - "confined_trapped": 1.0, - "ideal_trapped": 1.0, - "jpar_trapped": 1.0, - } - - result = run_simple_fast_classification( - wout_path=v.output_file, - config=cfg, - simple_executable=simple_executable, - start_dat_path=trapped_start_path, - weights=weights, - w_prompt=0.0, - ) - - shutil.rmtree(sample_result.workdir, ignore_errors=True) - - if result.confined_fraction is None or result.confined_fraction.size == 0: - loss_fraction = 0.0 - else: - loss_fraction = float(1.0 - (result.confined_fraction[-1, 1] + result.confined_fraction[-1, 2])) - - lost_times_array = tfinal_ - result.times_lost[:, 1] - lost_times_array = lost_times_array[lost_times_array != 0.0] - if np.asarray(lost_times_array).size == 0: - lost_times_array = np.array([tfinal_]) - effective_time = float(np.mean(lost_times_array) / (np.max(lost_times_array) + 1e-9)) - effective_time = float(np.min([np.max([effective_time, 0.0]), 10.0])) - - objective = 1.0 - float(result.score) - - return { - "classification_loss_fraction": loss_fraction, - "effective_time": effective_time, - "vmec_B_scale": float(B_scale), - "vmec_RZ_scale": float(Aminor_scale), - "facE_al": float(facE_al), - "trapped_confined_fraction": float(result.trapped_confined_fraction), - "ideal_fraction": float(result.ideal_fraction), - "jpar_good_fraction": float(result.jpar_good_fraction), - "score": float(result.score), - "objective": float(objective), - } - - -def run_barrier_metrics_for_vmec(v: Vmec, *, ntestpart_: int, trace_time_: float): - base_facE_al = float(os.environ.get("EP_OPT_FAC_E_AL", "1.0")) - rz_scale, b_scale = simple_barrier.reactor_scale(v.output_file) - facE_al = base_facE_al - metrics = simple_barrier.barrier_metrics( - v.output_file, - s_inner=s_initial, - s_outer=barrier_s_outer, - ntestpart=ntestpart_, - rz_scale=rz_scale, - b_scale=b_scale, - facE_al=facE_al, - trace_time=trace_time_, - timeout_s=float(os.environ.get("EP_OPT_SIMPLE_TIMEOUT", "3600")), - ) - if not np.isfinite(metrics["barrier_overlap"]): - raise RuntimeError("barrier_overlap is NaN: no classified trapped particles on a surface") - if objective_mode == "barrier_early": - metrics["objective"] = simple_barrier.composite_proxy( - metrics["barrier_overlap"], - metrics["short_loss_inner"], - short_weight=short_loss_weight, - short_limit=short_loss_limit, - excess_penalty=short_loss_excess_penalty, - ) - else: - metrics["objective"] = float(metrics["barrier_overlap"]) - metrics["classification_loss_fraction"] = metrics["proxy_loss_inner"] - metrics["effective_time"] = float("nan") - return metrics - - -def run_metrics_for_vmec(v: Vmec): - if objective_mode in ('barrier', 'barrier_early'): - return run_barrier_metrics_for_vmec(v, ntestpart_=nparticles, trace_time_=tfinal) - return run_simple_metrics_for_vmec(v, nparticles_=nparticles, tfinal_=tfinal, nsamples_=nsamples) - - -def EPcostFunction(v: Vmec): - start_time = time.time() - try: v.run() - except Exception as e: - print(e) - return 1e3 - try: - metrics = run_metrics_for_vmec(v) - except Exception as e: - print(f"SIMPLE metrics failed: {e}") - return 1e3 - classification_loss_fraction = metrics["classification_loss_fraction"] - final_effective_time = metrics["effective_time"] - mirror_ratio = MirrorRatioPen(v=v, output_mirror=True) - max_elongation = MaxElongationPen(vmec=v, return_elongation=True) - print(f'Classification loss = {(100*classification_loss_fraction):1f}% with ' - # + f'eff time = {final_effective_time:1f} and ' - # + 'dofs = {v.x}, mean_iota={v.mean_iota()} and ' - + f'mirror ratio={mirror_ratio:1f}, max elongation={max_elongation:1f} and ' - + f'aspect ratio={v.aspect():1f} took {(time.time()-start_time):1f}s') - if objective_mode in ('barrier', 'barrier_early'): - print( - "Barrier proxy metrics: " - f"facE_al={metrics['facE_al']:.6g}, " - f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " - f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " - f"chaotic_inner={metrics['chaotic_trapped_inner']:.6f}, " - f"chaotic_outer={metrics['chaotic_trapped_outer']:.6f}, " - f"barrier_overlap={metrics['barrier_overlap']:.6f}, " - f"prompt_loss={metrics['prompt_loss_inner']:.6f}, " - f"short_loss={metrics['short_loss_inner']:.6f}, " - f"objective={metrics['objective']:.6f}" - ) - else: - print( - "SIMPLE proxy metrics: " - f"facE_al={metrics['facE_al']:.6g}, " - f"vmec_B_scale={metrics['vmec_B_scale']:.6g}, " - f"vmec_RZ_scale={metrics['vmec_RZ_scale']:.6g}, " - f"confined_trapped={metrics['trapped_confined_fraction']:.6f}, " - f"ideal={metrics['ideal_fraction']:.6f}, " - f"jpar={metrics['jpar_good_fraction']:.6f}, " - f"score={metrics['score']:.6f}, objective={metrics['objective']:.6f}" - ) - output_dofs_to_csv(v.x,v.mean_iota(),v.aspect(),classification_loss_fraction,final_effective_time,mirror_ratio,max_elongation,metrics.get("barrier_overlap", np.nan),metrics.get("prompt_loss_inner", np.nan),metrics["objective"]) - return metrics["objective"] -optEP = make_optimizable(EPcostFunction, vmec) -###################################### -try: - pprint("Initial aspect ratio:", vmec.aspect()) - pprint("Initial mean iota:", vmec.mean_iota()) - pprint("Initial magnetic well:", vmec.vacuum_well()) - pprint("Initial mirror ratio:", MirrorRatioPen(v=vmec, output_mirror=True)) - pprint("Initial max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) -except Exception as e: pprint(e) -if MPI.COMM_WORLD.rank == 0: - initial_metrics = run_metrics_for_vmec(vmec) - pprint("Initial objective:", initial_metrics["objective"]) - pprint("Initial classification loss fraction:", initial_metrics["classification_loss_fraction"]) -###################################### -if QA_or_QH_or_QI == 'QA': qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=0) -else: qs = QuasisymmetryRatioResidual(vmec, np.arange(0, 1.01, 0.1), helicity_m=1, helicity_n=-1) -opt_tuple = [(vmec.aspect, aspect_ratio_target, 1)] -if opt_well: opt_tuple.append((vmec.vacuum_well, well_target, weight_opt_well)) -if opt_iota: opt_tuple.append((vmec.mean_iota, iota_target, 1)) -if opt_EP: opt_tuple.append((optEP.J, 0, weight_optEP)) -if opt_quasisymmetry: opt_tuple.append((qs.residuals, 0, 1)) -if opt_Mirror: opt_tuple.append((optMirror.J, 0, weight_opt_Mirror)) -if opt_Elongation: opt_tuple.append((optElongation.J, 0, weight_opt_Elongation)) -try: pprint("Quasisymmetry objective before optimization:", qs.total()) -except Exception as e: pprint(e) -###################################### -initial_dofs=np.copy(surf.x) -def fun(dofss): - # prob.x = initial_dofs - prob.x = dofss - objective = prob.objective() - checkpoint_enable_eval = os.environ.get("EP_OPT_CHECKPOINT", "1") == "1" - checkpoint_eval_every = int(os.environ.get("EP_OPT_CHECKPOINT_EVAL_EVERY", "5")) - if checkpoint_enable_eval and MPI.COMM_WORLD.rank == 0: - if not hasattr(fun, "_best"): - fun._best = {"f": float("inf"), "n": 0} # type: ignore[attr-defined] - fun._best["n"] += 1 # type: ignore[attr-defined] - if objective < fun._best["f"] and (fun._best["n"] % checkpoint_eval_every) == 0: # type: ignore[attr-defined] - fun._best["f"] = float(objective) # type: ignore[attr-defined] - try: - surf.x = np.asarray(dofss) - vmec.write_input(checkpoint_path) - pprint(f"Wrote {checkpoint_name} with objective={fun._best['f']:.6g}") # type: ignore[attr-defined] - except Exception as e: - pprint(f"Checkpoint write failed: {e}") - return objective -for max_mode in max_modes: - output_path_parameters=f'output_{optimizer}_{QA_or_QH_or_QI}_maxmode{max_mode}.csv' - surf.fix_all() - surf.fixed_range(mmin=0, mmax=max_mode, nmin=-max_mode, nmax=max_mode, fixed=False) - surf.fix("rc(0,0)") - initial_dofs=np.copy(surf.x) - dofs=surf.x - ###################################### - prob = LeastSquaresProblem.from_tuples(opt_tuple) - if MPI.COMM_WORLD.rank == 0: pprint("Total objective before optimization:", prob.objective()) - pprint('-------------------------') - pprint(f'Optimizing with max_mode = {max_mode}') - pprint('-------------------------') - if optimizer == 'minimize': - res = minimize(fun, dofs, method='BFGS', options={'maxiter': MAXITER}, tol=1e-9) - elif optimizer == 'dual_annealing': - initial_temp = 1000 - visit = 2.0 - no_local_search = (os.environ.get('EP_OPT_NO_LOCAL_SEARCH', '0') == '1') or fast_mode - # bounds = [(np.max([-10*np.abs(dof),-0.21]),np.min([0.21,10*np.abs(dof)])) for dof in dofs] - bounds = [(-0.25,0.25) for _ in dofs] - res = dual_annealing( - fun, - bounds=bounds, - maxiter=MAXITER, - initial_temp=initial_temp, - visit=visit, - no_local_search=no_local_search, - x0=dofs, - ) - elif optimizer == 'basinhopping': - stepsize_minimizer = 0.5 - T_minimizer = 1.0 - res = basinhopping(fun, dofs, niter=MAXITER, stepsize=stepsize_minimizer, T=T_minimizer, disp=True, minimizer_kwargs={"method": "BFGS"}) - elif optimizer =='differential_evolution': - bounds = [(-0.25,0.25) for _ in dofs] - # bounds = [(np.max([-10*np.abs(dof),-0.21]),np.min([0.21,10*np.abs(dof)])) for dof in dofs] - res = differential_evolution(fun, bounds, maxiter=MAXITER, disp=True, x0=dofs) - elif optimizer == 'least_squares_diff': - least_squares_mpi_solve(prob, mpi, grad=True, rel_step=diff_rel_step, abs_step=diff_abs_step, max_nfev=MAXITER) - elif optimizer == 'least_squares': - least_squares_serial_solve(prob, rel_step=diff_rel_step, abs_step=diff_abs_step, max_nfev=MAXITER) - if optimizer in ['dual_annealing','minimize','basinhopping','differential_evolution']: - pprint(f"global minimum: x = {res.x}, f(x) = {res.fun}") - vmec.x = res.x - ###################################### - if MPI.COMM_WORLD.rank == 0: - try: - pprint("Final aspect ratio:", vmec.aspect()) - pprint("Final mean iota:", vmec.mean_iota()) - pprint("Final magnetic well:", vmec.vacuum_well()) - pprint("Final mirror ratio:", MirrorRatioPen(v=vmec, output_mirror=True)) - pprint("Final max elongation:", MaxElongationPen(vmec=vmec, return_elongation=True)) - pprint("Quasisymmetry objective after optimization:", qs.total()) - final_metrics = run_metrics_for_vmec(vmec) - pprint("Final objective:", final_metrics["objective"]) - pprint("Final classification loss fraction:", final_metrics["classification_loss_fraction"]) - pprint("Total objective after optimization:", prob.objective()) - except Exception as e: pprint(e) - ###################################### -if MPI.COMM_WORLD.rank == 0: - try: - for objective_file in glob.glob("objective_*"): - os.remove(objective_file) - for residuals_file in glob.glob("residuals_*"): - os.remove(residuals_file) - for jac_file in glob.glob("jac_log_*"): - os.remove(jac_file) - for threed_file in glob.glob("threed1.*"): - os.remove(threed_file) - for threed_file in glob.glob("wout_*"): - os.remove(threed_file) - for threed_file in glob.glob("input.*"): - base = os.path.basename(threed_file) - if base in ("input.final", checkpoint_name): - continue - os.remove(threed_file) - if os.path.isfile('fort.6601'): - os.remove('fort.6601') - except Exception as e: - pprint(e) - ################################################## - vmec.write_input(final_path) -###################################### -if plot_result and MPI.COMM_WORLD.rank==0: - vmec_final = Vmec(os.path.join(OUT_DIR, f'input.final'), mpi=mpi) - vmec_final.indata.ns_array[:3] = [ 16, 51, 101]#, 151, 201] - vmec_final.indata.niter_array[:3] = [ 4000, 10000, 4000]#, 5000, 10000] - vmec_final.indata.ftol_array[:3] = [1e-12, 1e-13, 1e-14]#, 1e-15, 1e-15] - vmec_final.run() - shutil.move(os.path.join(OUT_DIR, f"wout_final_000_000000.nc"), os.path.join(OUT_DIR, f"wout_final.nc")) - os.remove(os.path.join(OUT_DIR, f'input.final_000_000000')) - try: vmecPlot2.main(file=os.path.join(OUT_DIR, f"wout_final.nc"), name='EP_opt', figures_folder=OUT_DIR) - except Exception as e: print(e) - pprint('Creating Boozer class for vmec_final') - b1 = Boozer(vmec_final, mpol=64, ntor=64) - boozxform_nsurfaces=10 - pprint('Defining surfaces where to compute Boozer coordinates') - booz_surfaces = np.linspace(0,1,boozxform_nsurfaces,endpoint=False) - pprint(f' booz_surfaces={booz_surfaces}') - b1.register(booz_surfaces) - pprint('Running BOOZ_XFORM') - b1.run() - b1.bx.write_boozmn(os.path.join(OUT_DIR,"boozmn_single_stage.nc")) - pprint("Plot BOOZ_XFORM") - fig = plt.figure(); bx.surfplot(b1.bx, js=1, fill=False, ncontours=35) - plt.savefig(os.path.join(OUT_DIR, "Boozxform_surfplot_1_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() - fig = plt.figure(); bx.surfplot(b1.bx, js=int(boozxform_nsurfaces/2), fill=False, ncontours=35) - plt.savefig(os.path.join(OUT_DIR, "Boozxform_surfplot_2_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() - fig = plt.figure(); bx.surfplot(b1.bx, js=boozxform_nsurfaces-1, fill=False, ncontours=35) - plt.savefig(os.path.join(OUT_DIR, "Boozxform_surfplot_3_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() - fig = plt.figure(); bx.symplot(b1.bx, helical_detail = True, sqrts=True) - plt.savefig(os.path.join(OUT_DIR, "Boozxform_symplot_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() - fig = plt.figure(); bx.modeplot(b1.bx, sqrts=True); plt.xlabel(r'$s=\psi/\psi_b$') - plt.savefig(os.path.join(OUT_DIR, "Boozxform_modeplot_single_stage.pdf"), bbox_inches = 'tight', pad_inches = 0); plt.close() -############################################################################ -############################################################################ +if __name__ == "__main__": + main() diff --git a/plot_s025_promotion.py b/plot_s025_promotion.py deleted file mode 100644 index 0235ded..0000000 --- a/plot_s025_promotion.py +++ /dev/null @@ -1,68 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np - - -def promotion_points(summary: dict) -> dict[str, np.ndarray]: - labels = summary["ranked_candidates"] - candidates = summary["candidates"] - points: dict[str, np.ndarray] = {"labels": np.asarray(labels)} - for metric in ("total", "prompt", "late"): - rows = [candidates[label]["aggregate"][metric] for label in labels] - points[metric] = np.asarray([row["change"] for row in rows], dtype=float) - points[f"{metric}_error"] = 2.0 * np.asarray( - [row["paired_se"] for row in rows], dtype=float - ) - return points - - -def plot_promotion(summary_path: Path, out: Path) -> None: - summary = json.loads(summary_path.read_text()) - points = promotion_points(summary) - x = np.arange(len(points["labels"])) - figure, axis = plt.subplots(figsize=(7.2, 4.8), layout="constrained") - styles = ( - ("total", "#276FBF", "total"), - ("prompt", "#F28E2B", "prompt, $t \\leq 1$ ms"), - ("late", "#D1495B", "late, $1$ ms $< t < 0.3$ s"), - ) - for offset, (metric, color, label) in zip((-0.16, 0.0, 0.16), styles): - axis.errorbar( - x + offset, - points[metric], - yerr=points[f"{metric}_error"], - fmt="o", - color=color, - capsize=3, - label=label, - ) - axis.axhline(0.0, color="#555555", linewidth=0.9) - axis.axhline(-0.02, color="#276FBF", linestyle=":", linewidth=0.9) - axis.axhline(-0.01, color="#D1495B", linestyle=":", linewidth=0.9) - axis.set_xticks(x, points["labels"]) - axis.set_xlabel("candidate ID, ranked by total loss") - axis.set_ylabel("paired loss-fraction change from ALPES") - axis.set_title(r"$s=0.25$: late-loss reductions transfer into prompt loss") - axis.grid(axis="y", alpha=0.2) - axis.legend(ncols=3, loc="upper center") - out.parent.mkdir(parents=True, exist_ok=True) - figure.savefig(out, dpi=200, facecolor="white") - plt.close(figure) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--summary", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - plot_promotion(args.summary, args.out) diff --git a/plot_spatial_evolution.py b/plot_spatial_evolution.py deleted file mode 100644 index 218eb1e..0000000 --- a/plot_spatial_evolution.py +++ /dev/null @@ -1,167 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np - -from spatial_atlas import load_spatial_atlas -from spatial_barrier import periodic_components, periodic_kernel_risk, strongest_channel - - -def evolution_fields( - topology: np.ndarray, weights: np.ndarray, shift: int -) -> tuple[np.ndarray, np.ndarray, np.ndarray]: - topology = np.asarray(topology) - weights = np.asarray(weights, dtype=float) - if topology.ndim != 6: - raise ValueError( - "topology must have shape (surface, mu, sign, shift, theta, zeta)" - ) - expected_weights = (topology.shape[0], topology.shape[3], *topology.shape[-2:]) - if weights.shape != expected_weights: - raise ValueError("angular weights do not match topology") - if not 0 <= shift < topology.shape[3]: - raise ValueError("shift index is outside the topology grid") - - selected = topology[:, :, :, shift] - angular_weights = weights[:, shift] - valid = selected > 0 - nonideal = selected == 2 - support = valid * angular_weights[:, None, None] - denominator = np.sum(support, axis=(-2, -1)) - area = np.divide( - np.sum(nonideal * support, axis=(-2, -1)), - denominator, - out=np.zeros_like(denominator), - where=denominator > 0.0, - ) - components = np.zeros(selected.shape[:3], dtype=int) - for surface in range(selected.shape[0]): - for mu_index in range(selected.shape[1]): - for sign_index in range(selected.shape[2]): - _, components[surface, mu_index, sign_index] = periodic_components( - nonideal[surface, mu_index, sign_index] - ) - - risk = periodic_kernel_risk( - nonideal, - valid, - angular_weights[:, None, None], - ) - capacity = np.zeros(selected.shape[:3]) - for stop in range(1, selected.shape[0] + 1): - for mu_index in range(selected.shape[1]): - for sign_index in range(selected.shape[2]): - capacity[stop - 1, mu_index, sign_index] = strongest_channel( - nonideal[:stop, mu_index, sign_index], - risk[:stop, mu_index, sign_index], - angular_weights[:stop], - ) - return area, components, capacity - - -def _edges(centers: np.ndarray) -> np.ndarray: - centers = np.asarray(centers, dtype=float) - if centers.ndim != 1 or not len(centers): - raise ValueError("grid centers must be a nonempty vector") - if len(centers) == 1: - width = max(abs(float(centers[0])) * 0.1, 0.05) - return np.array([centers[0] - width, centers[0] + width]) - midpoints = 0.5 * (centers[:-1] + centers[1:]) - return np.concatenate( - ([centers[0] - (midpoints[0] - centers[0])], midpoints, [centers[-1] + (centers[-1] - midpoints[-1])]) - ) - - -def plot_evolution( - topology_files: list[Path], out: Path, label: str, shift: int = 0 -) -> None: - atlas = load_spatial_atlas(topology_files) - area, components, capacity = evolution_fields( - atlas["topology"], atlas["weights"], shift - ) - surfaces = atlas["surfaces"] - lambdas = atlas["lambda_values"] - signs = atlas["signs"] - fields = ( - (area, "non-ideal trapped fraction", "magma", 0.0, 1.0), - (components, "periodic hole components", "viridis", 0.0, None), - (capacity, "inner-to-radius path capacity", "cividis", 0.0, None), - ) - figure, axes = plt.subplots( - 3, - len(signs), - figsize=(5.0 * len(signs), 9.2), - sharex=True, - sharey=True, - squeeze=False, - layout="constrained", - ) - xedges = _edges(surfaces) - yedges = _edges(lambdas) - tick_indices = np.unique( - np.linspace(0, len(lambdas) - 1, min(5, len(lambdas)), dtype=int) - ) - for row, (field, name, cmap, lower, upper) in enumerate(fields): - images = [] - if upper is None: - upper = max(float(np.max(field)), 1.0e-12) - for sign_index, sign_value in enumerate(signs): - axis = axes[row, sign_index] - image = axis.pcolormesh( - xedges, - yedges, - field[:, :, sign_index].T, - cmap=cmap, - vmin=lower, - vmax=upper, - shading="flat", - ) - images.append(image) - sign = "> 0" if sign_value > 0.0 else "< 0" - axis.set_title(rf"$v_\parallel {sign}$") - if len(surfaces) > 4: - axis.set_xticks( - surfaces, - [f"{surface:g}" for surface in surfaces], - rotation=45, - ha="right", - ) - else: - axis.set_xticks(surfaces) - axis.set_yticks(lambdas[tick_indices]) - if sign_index == 0: - axis.set_ylabel(r"$\mu B_0/E$") - figure.colorbar( - images[-1], ax=axes[row].tolist(), label=name, pad=0.02, shrink=0.85 - ) - for axis in axes[-1]: - axis.set_xlabel("barrier surface s") - figure.suptitle( - f"{label}: radial evolution of non-ideal topology (lattice shift {shift})" - ) - out.parent.mkdir(parents=True, exist_ok=True) - figure.savefig(out, dpi=200, facecolor="white") - plt.close(figure) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--topology", type=Path, nargs="+", required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--label", default="configuration") - root.add_argument("--shift-index", type=int, default=0) - return root - - -if __name__ == "__main__": - args = parser().parse_args() - plot_evolution( - [path.resolve() for path in args.topology], - args.out, - args.label, - args.shift_index, - ) diff --git a/plot_spatial_validation.py b/plot_spatial_validation.py deleted file mode 100644 index e5a4d44..0000000 --- a/plot_spatial_validation.py +++ /dev/null @@ -1,80 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np - - -def validation_points(summary: dict) -> dict[str, np.ndarray]: - configurations = summary["configurations"] - labels = sorted(configurations, key=lambda label: (label.lower() != "alpes", label)) - x = np.array([configurations[label]["spatial_score_change"] for label in labels]) - y = np.array([configurations[label]["direct_late_change"] for label in labels]) - yerr = np.array( - [configurations[label]["direct_late_paired_se"] for label in labels] - ) - if np.any(yerr < 0.0): - raise ValueError("direct paired standard errors must be nonnegative") - lower = np.zeros(len(labels)) - upper = np.zeros(len(labels)) - shift_changes = summary.get("shift_score_changes", {}) - for index, label in enumerate(labels): - shifts = np.asarray(shift_changes.get(label, [x[index]]), dtype=float) - lower[index] = x[index] - np.min(shifts) - upper[index] = np.max(shifts) - x[index] - if np.any(lower < -1.0e-15) or np.any(upper < -1.0e-15): - raise ValueError("mean spatial change lies outside its lattice-shift range") - return { - "labels": np.asarray( - ["ALPES" if label.lower() == "alpes" else label for label in labels] - ), - "x": x, - "xerr": np.stack((np.maximum(lower, 0.0), np.maximum(upper, 0.0))), - "y": y, - "yerr": yerr, - } - - -def plot_validation(summary_path: Path, out: Path, title: str) -> None: - summary = json.loads(summary_path.read_text()) - points = validation_points(summary) - figure, axis = plt.subplots(figsize=(6.4, 5.2), layout="constrained") - axis.errorbar( - points["x"], - points["y"], - xerr=points["xerr"], - yerr=points["yerr"], - fmt="o", - color="#276FBF", - ecolor="#555555", - capsize=4, - markersize=7, - ) - for label, x, y in zip(points["labels"], points["x"], points["y"]): - axis.annotate(label, (x, y), xytext=(6, 6), textcoords="offset points") - axis.axhline(0.0, color="#777777", linewidth=0.8) - axis.axvline(0.0, color="#777777", linewidth=0.8) - axis.set_xlabel("spatial barrier score change from ALPES (lower is better)") - axis.set_ylabel("direct late-loss change from ALPES (lower is better)") - axis.set_title(title) - axis.grid(alpha=0.2) - out.parent.mkdir(parents=True, exist_ok=True) - figure.savefig(out, dpi=200, facecolor="white") - plt.close(figure) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--summary", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--title", default="Spatial barrier proxy validation") - return root - - -if __name__ == "__main__": - args = parser().parse_args() - plot_validation(args.summary, args.out, args.title) diff --git a/prime_alpha_scbo.py b/prime_alpha_scbo.py deleted file mode 100644 index 20d13f9..0000000 --- a/prime_alpha_scbo.py +++ /dev/null @@ -1,149 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def prime(args: argparse.Namespace) -> None: - from simsopt_dfo.scbo_checkpoint import ( - issue_candidates, - prime_state, - write_checkpoint, - ) - - scout = json.loads(args.scout.read_text()) - extra = load_extra_responses(args.extra_responses) - rows = ( - local_priming_rows(scout, extra) - if args.local_only - else priming_rows(scout, extra) - ) - configuration = campaign_configuration(args, rows) - state = prime_state(configuration, rows) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def campaign_configuration(args: argparse.Namespace, rows: list[dict]) -> dict: - initial_points = ( - max(len(rows), args.workers) - if args.local_only - else max(2 * len(rows[0]["unit_x"]), args.workers) - ) - return { - "dimension": len(rows[0]["unit_x"]), - "constraint_count": 1, - "budget": len(rows) + args.new_calls, - "seed": args.seed, - "workers": args.workers, - "initial_points": initial_points, - "initial_length": args.initial_length, - } - - -def priming_rows(scout: dict, extra: list[dict] | None = None) -> list[dict]: - dimension = len(scout["cases"][0]["unit"]) - target = float(scout["late_reduction_target"]) - rows = [ - evaluation_row( - 0, - [0.5] * dimension, - { - "value": 0.0, - "variance": 0.0, - "constraints": [target], - "constraint_variances": [0.0], - }, - ) - ] - for candidate_id, case in enumerate(scout["cases"], start=1): - if case["status"] == "ok": - observation = dict(case["observation"]) - observation["value"] = case["total"]["change"] - rows.append(evaluation_row(candidate_id, case["unit"], observation)) - else: - rows.append( - evaluation_row( - candidate_id, - case["unit"], - None, - failure_kind=case["failure_kind"], - ) - ) - if extra: - expected = list(range(len(rows), len(rows) + len(extra))) - if [row["candidate_id"] for row in extra] != expected: - raise ValueError("extra SCBO responses are not contiguous with the scout") - rows.extend(extra) - return rows - - -def load_extra_responses(root: Path | None) -> list[dict]: - if root is None: - return [] - rows = [json.loads(path.read_text()) for path in Path(root).glob("*/response.json")] - return sorted(rows, key=lambda row: row["candidate_id"]) - - -def local_priming_rows(scout: dict, extra: list[dict]) -> list[dict]: - if not extra: - raise ValueError("local SCBO priming requires completed responses") - dimension = len(extra[0]["unit_x"]) - rows = [ - evaluation_row( - 0, - [0.5] * dimension, - { - "value": 0.0, - "variance": 0.0, - "constraints": [float(scout["late_reduction_target"])], - "constraint_variances": [0.0], - }, - ) - ] - for candidate_id, response in enumerate(extra, start=1): - row = dict(response) - row["candidate_id"] = candidate_id - rows.append(row) - return rows - - -def evaluation_row(candidate_id, unit_x, observation, failure_kind=None) -> dict: - return { - "candidate_id": candidate_id, - "unit_x": unit_x, - "observation": observation, - "status": "ok" if observation is not None else "failed", - "failure_kind": failure_kind, - "started_seconds": 0.0, - "completed_seconds": 0.0, - "worker_pid": 0, - "worker_thread": 0, - } - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--scout", type=Path, required=True) - root.add_argument("--state", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - root.add_argument("--seed", type=int, required=True) - root.add_argument("--new-calls", type=int, default=128) - root.add_argument("--workers", type=int, default=8) - root.add_argument("--extra-responses", type=Path) - root.add_argument("--local-only", action="store_true") - root.add_argument("--initial-length", type=float, default=0.2) - return root - - -def main() -> None: - prime(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/prime_classifier_scbo.py b/prime_classifier_scbo.py deleted file mode 100644 index e097e60..0000000 --- a/prime_classifier_scbo.py +++ /dev/null @@ -1,69 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def load_responses(root: Path) -> list[dict]: - rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] - rows.sort(key=lambda row: int(row["candidate_id"])) - if [int(row["candidate_id"]) for row in rows] != list(range(len(rows))): - raise ValueError("classifier priming responses must have contiguous IDs from zero") - successful = [row for row in rows if row["observation"] is not None] - if not successful: - raise ValueError("classifier priming requires a successful response") - constraint_counts = { - len(row["observation"]["constraints"]) for row in successful - } - if len(constraint_counts) != 1: - raise ValueError("classifier priming responses have different constraint counts") - return rows - - -def configuration(args: argparse.Namespace, rows: list[dict]) -> dict: - successful = next(row for row in rows if row["observation"] is not None) - dimension = len(successful["unit_x"]) - initial_points = max(len(rows), args.workers, 2 * dimension) - return { - "dimension": dimension, - "constraint_count": len(successful["observation"]["constraints"]), - "budget": len(rows) + args.new_calls, - "seed": args.seed, - "workers": args.workers, - "initial_points": initial_points, - "initial_length": args.initial_length, - } - - -def prime(args: argparse.Namespace) -> None: - from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint - - rows = load_responses(args.responses) - state = prime_state(configuration(args, rows), rows) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--responses", type=Path, required=True) - root.add_argument("--state", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - root.add_argument("--seed", type=int, required=True) - root.add_argument("--new-calls", type=int, default=128) - root.add_argument("--workers", type=int, default=8) - root.add_argument("--initial-length", type=float, default=0.2) - return root - - -def main() -> None: - prime(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/prime_direct_scbo.py b/prime_direct_scbo.py new file mode 100755 index 0000000..b949dee --- /dev/null +++ b/prime_direct_scbo.py @@ -0,0 +1,174 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import argparse +import hashlib +import json +from pathlib import Path + +from build_direct_scbo_response import jeffreys_variance +from evaluate_vmec_geometry import evaluate as evaluate_geometry + + +def file_sha256(path: Path) -> str: + return hashlib.sha256(path.read_bytes()).hexdigest() + + +def observation(value: float, variance: float, geometry: dict) -> dict: + return { + "value": float(value), + "variance": float(variance), + "constraints": [float(value) for value in geometry["constraints"]], + "constraint_variances": [0.0, 0.0], + } + + +def evaluation_row(candidate_id: int, unit_x: list[float], payload: dict) -> dict: + return { + "candidate_id": candidate_id, + "unit_x": [float(value) for value in unit_x], + "observation": payload, + "status": "ok", + "failure_kind": None, + "started_seconds": 0.0, + "completed_seconds": 0.0, + "worker_pid": 0, + "worker_thread": 0, + } + + +def prime(args: argparse.Namespace) -> None: + from simsopt_dfo.scbo_checkpoint import ( + issue_candidates, + prime_state, + write_checkpoint, + ) + + source = json.loads(args.validation_summary.read_text()) + candidates = source["candidates"] + if not candidates: + raise ValueError("validation summary contains no candidates") + campaign = args.validation_summary.resolve().parents[2] + reference_fraction = float(candidates[0]["windows"]["total"]["reference_fraction"]) + reference_particles = int(candidates[0]["windows"]["total"]["particles"]) + reference_losses = round(reference_fraction * reference_particles) + reference_geometry = evaluate_geometry( + args.reference_wout, + mirror_limit=args.mirror_limit, + elongation_limit=args.elongation_limit, + ) + rows = [ + evaluation_row( + 0, + [0.5] * len(candidates[0]["unit_x"]), + observation( + reference_fraction, + jeffreys_variance(reference_losses, reference_particles), + reference_geometry, + ), + ) + ] + provenance = [ + { + "candidate_id": 0, + "source": "reference", + "source_candidate_id": 0, + "wout_sha256": file_sha256(args.reference_wout), + "particles": reference_particles, + "total_loss": reference_fraction, + "geometry": reference_geometry, + } + ] + for candidate_id, candidate in enumerate(candidates, start=1): + wout = campaign / candidate["case_root"] / candidate["wout"] + if file_sha256(wout) != candidate["wout_sha256"]: + raise ValueError(f"candidate {candidate['candidate_id']} wout hash differs") + total = candidate["windows"]["total"] + particles = int(total["particles"]) + value = float(total["candidate_fraction"]) + losses = round(value * particles) + seed_variance = float(total["seed_se"]) ** 2 + geometry = evaluate_geometry( + wout, + mirror_limit=args.mirror_limit, + elongation_limit=args.elongation_limit, + ) + rows.append( + evaluation_row( + candidate_id, + candidate["unit_x"], + observation( + value, + max(seed_variance, jeffreys_variance(losses, particles)), + geometry, + ), + ) + ) + provenance.append( + { + "candidate_id": candidate_id, + "source": "completed_multiseed_direct_validation", + "source_candidate_id": int(candidate["candidate_id"]), + "wout_sha256": candidate["wout_sha256"], + "particles": particles, + "total_loss": value, + "geometry": geometry, + } + ) + + configuration = { + "dimension": len(rows[0]["unit_x"]), + "constraint_count": 2, + "budget": len(rows) + args.new_calls, + "seed": args.seed, + "workers": args.workers, + "initial_points": len(rows), + "initial_length": args.initial_length, + } + state = prime_state(configuration, rows) + state, requests = issue_candidates(state) + write_checkpoint(args.state, state) + args.requests.write_text( + json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" + ) + args.priming.write_text( + json.dumps( + { + "schema_name": "alpha-loss.direct-scbo-priming", + "schema_version": 1, + "configuration": configuration, + "source_summary_sha256": file_sha256(args.validation_summary), + "constraint_names": ["mirror_ratio", "max_elongation"], + "constraint_limits": [args.mirror_limit, args.elongation_limit], + "observations": provenance, + }, + indent=2, + sort_keys=True, + allow_nan=False, + ) + + "\n" + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--validation-summary", type=Path, required=True) + root.add_argument("--reference-wout", type=Path, required=True) + root.add_argument("--state", type=Path, required=True) + root.add_argument("--requests", type=Path, required=True) + root.add_argument("--priming", type=Path, required=True) + root.add_argument("--new-calls", type=int, default=128) + root.add_argument("--workers", type=int, default=8) + root.add_argument("--seed", type=int, default=7301) + root.add_argument("--initial-length", type=float, default=0.4) + root.add_argument("--mirror-limit", type=float, default=0.20) + root.add_argument("--elongation-limit", type=float, default=6.0) + return root + + +def main() -> None: + prime(parser().parse_args()) + + +if __name__ == "__main__": + main() diff --git a/prime_response_nsga2.py b/prime_response_nsga2.py deleted file mode 100644 index 8da96d3..0000000 --- a/prime_response_nsga2.py +++ /dev/null @@ -1,60 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -from prime_response_scbo import load_rows - - -def prime(args: argparse.Namespace) -> None: - from simsopt_dfo.external_nsga2_checkpoint import ( - issue_candidates, - prime_state, - write_checkpoint, - ) - - rows = load_rows(args.responses) - observation = rows[0]["pareto_observation"] - configuration = { - "dimension": len(rows[0]["unit_x"]), - "objective_count": len(observation["values"]), - "constraint_count": len(observation["constraints"]), - "population_size": args.population, - "offspring_generations": args.generations, - "seed": args.seed, - "workers": args.workers, - "objective_scales": args.objective_scales, - "crossover_probability": 0.9, - "crossover_index": 15.0, - "mutation_probability": 1.0 / len(rows[0]["unit_x"]), - "mutation_index": 20.0, - } - state = prime_state(configuration, rows) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--responses", type=Path, required=True) - root.add_argument("--state", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - root.add_argument("--seed", type=int, required=True) - root.add_argument("--objective-scales", type=float, nargs="+", required=True) - root.add_argument("--population", type=int, default=16) - root.add_argument("--generations", type=int, default=4) - root.add_argument("--workers", type=int, default=8) - return root - - -def main() -> None: - prime(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/prime_response_scbo.py b/prime_response_scbo.py deleted file mode 100644 index 1b81329..0000000 --- a/prime_response_scbo.py +++ /dev/null @@ -1,58 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def load_rows(root: Path) -> list[dict]: - rows = [json.loads(path.read_text()) for path in root.glob("*/response.json")] - rows.sort(key=lambda row: row["candidate_id"]) - if [row["candidate_id"] for row in rows] != list(range(len(rows))): - raise ValueError("SCBO priming responses must have contiguous candidate IDs") - if not rows or any(row["observation"] is None for row in rows): - raise ValueError("SCBO priming requires successful scalar observations") - return rows - - -def prime(args: argparse.Namespace) -> None: - from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint - - rows = load_rows(args.responses) - observation = rows[0]["observation"] - configuration = { - "dimension": len(rows[0]["unit_x"]), - "constraint_count": len(observation["constraints"]), - "budget": len(rows) + args.new_calls, - "seed": args.seed, - "workers": args.workers, - "initial_points": max(2 * len(rows[0]["unit_x"]), args.workers), - "initial_length": args.initial_length, - } - state = prime_state(configuration, rows) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--responses", type=Path, required=True) - root.add_argument("--state", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - root.add_argument("--seed", type=int, required=True) - root.add_argument("--new-calls", type=int, required=True) - root.add_argument("--workers", type=int, default=8) - root.add_argument("--initial-length", type=float, default=0.2) - return root - - -def main() -> None: - prime(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/reactor_proxy_calibration.py b/reactor_proxy_calibration.py deleted file mode 100644 index a714749..0000000 --- a/reactor_proxy_calibration.py +++ /dev/null @@ -1,462 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import hashlib -import json -import os -import shutil -import subprocess -import tempfile -from pathlib import Path - -import numpy as np - -import simple_barrier - - -SURFACES = (0.3, 0.6) -DESC_SETTINGS = { - "Y_B": 32, - "num_transit": 1, - "num_well": 15, - "num_quad": 8, - "num_pitch": 5, -} -GEOMETRY_KEYS = ( - "aspect", - "mean_iota", - "vacuum_well", - "mirror_ratio", - "max_elongation", - "qa_residual", -) - - -def write_json(path: Path, data) -> None: - path.write_text( - json.dumps(data, indent=2, sort_keys=True, allow_nan=False) + "\n" - ) - - -def require_finite(values, label: str) -> np.ndarray: - array = np.asarray(values, dtype=float) - if not np.all(np.isfinite(array)): - raise ValueError(f"non-finite {label}") - return array - - -def directory_sha256(path: Path) -> str: - digest = hashlib.sha256() - for source in sorted(path.rglob("*.py")): - digest.update(str(source.relative_to(path)).encode()) - digest.update(b"\0") - digest.update(source.read_bytes()) - return digest.hexdigest() - - -def free_boundary(vmec, max_mode: int) -> tuple[np.ndarray, list[str]]: - surface = vmec.boundary - surface.fix_all() - surface.fixed_range( - mmin=0, - mmax=max_mode, - nmin=-max_mode, - nmax=max_mode, - fixed=False, - ) - surface.fix("rc(0,0)") - return np.asarray(surface.x, dtype=float).copy(), list(surface.dof_names) - - -def geometry_metrics(vmec) -> dict[str, float | int]: - from Alan_objectives import MaxElongationPen, MirrorRatioPen - from simsopt.mhd import QuasisymmetryRatioResidual - - qs = QuasisymmetryRatioResidual( - vmec, - np.arange(0.0, 1.01, 0.1), - helicity_m=1, - helicity_n=0, - ) - metrics = { - "aspect": float(vmec.aspect()), - "mean_iota": float(vmec.mean_iota()), - "vacuum_well": float(vmec.vacuum_well()), - "mirror_ratio": float(MirrorRatioPen(v=vmec, output_mirror=True)), - "max_elongation": float( - MaxElongationPen(vmec=vmec, return_elongation=True) - ), - "qa_residual": float(qs.total()), - "ier_flag": int(vmec.wout.ier_flag), - } - require_finite([metrics[key] for key in GEOMETRY_KEYS], "geometry metrics") - return metrics - - -def geometry_constraints( - metadata: dict, base: dict, args: argparse.Namespace -) -> dict: - require_finite([metadata[key] for key in GEOMETRY_KEYS], "candidate geometry") - require_finite([base[key] for key in GEOMETRY_KEYS], "base geometry") - deltas = { - "aspect_relative": abs(metadata["aspect"] - base["aspect"]) - / abs(base["aspect"]), - "mean_iota_absolute": abs(metadata["mean_iota"] - base["mean_iota"]), - "qa_increase": metadata["qa_residual"] - base["qa_residual"], - "mirror_increase": metadata["mirror_ratio"] - base["mirror_ratio"], - "elongation_increase": metadata["max_elongation"] - - base["max_elongation"], - } - limits = { - "aspect_relative": args.max_aspect_relative, - "mean_iota_absolute": args.max_iota_change, - "qa_increase": args.max_qa_increase, - "mirror_increase": args.max_mirror_increase, - "elongation_increase": args.max_elongation_increase, - } - checks = {key: deltas[key] <= limits[key] for key in limits} - return { - "feasible": bool(all(checks.values())), - "checks": checks, - "deltas": deltas, - "limits": limits, - } - - -def archive_difference(first: Path, second: Path) -> float: - from scipy.io import netcdf_file - - maximum = 0.0 - with netcdf_file(str(first), "r", mmap=False) as left: - with netcdf_file(str(second), "r", mmap=False) as right: - for name in ("rmnc", "zmns", "lmns", "bmnc"): - a = np.asarray(left.variables[name][:]) - b = np.asarray(right.variables[name][:]) - if a.shape != b.shape: - return float("inf") - maximum = max(maximum, float(np.max(np.abs(a - b)))) - return maximum - - -def candidate_specs( - dimension: int, directions: int, amplitude: float, seed: int -) -> list[tuple[str, np.ndarray, int, int]]: - if dimension <= 0 or directions <= 0 or amplitude <= 0.0: - raise ValueError("dimension, directions, and amplitude must be positive") - rng = np.random.default_rng(seed) - specs = [("base", np.zeros(dimension), -1, 0)] - for index in range(directions): - direction = rng.normal(size=dimension) - direction /= np.linalg.norm(direction) - specs.extend( - ( - (f"d{index:02d}_minus", -amplitude * direction, index, -1), - (f"d{index:02d}_plus", amplitude * direction, index, 1), - ) - ) - return specs - - -def generate(args: argparse.Namespace) -> None: - from simsopt.mhd import Vmec - - output = args.out.resolve() - input_source = args.input.resolve() - base_wout = args.base_wout.resolve() - output.mkdir(parents=True, exist_ok=False) - with tempfile.TemporaryDirectory(prefix="reactor_proxy_vmec_") as tmp: - work = Path(tmp) - input_path = work / "input.calibration" - shutil.copyfile(input_source, input_path) - previous = Path.cwd() - os.chdir(work) - try: - vmec = Vmec(input_path.name, verbose=False) - vmec.keep_all_files = True - initial, names = free_boundary(vmec, args.max_mode) - vmec.run() - minor_radius = float(vmec.wout.Aminor_p) - scale = args.amplitude * minor_radius - specs = candidate_specs(len(initial), args.directions, scale, args.seed) - manifest = [] - for name, perturbation, direction, sign in specs: - vmec.boundary.x = initial + perturbation - vmec.run() - if int(vmec.wout.ier_flag) != 0: - raise RuntimeError(f"VMEC failed for {name}: ier_flag={vmec.wout.ier_flag}") - case = output / name - case.mkdir() - generated_wout = Path(vmec.output_file) - target_wout = case / "wout.nc" - if name == "base": - difference = archive_difference(base_wout, generated_wout) - if difference > args.archive_tolerance: - raise RuntimeError( - f"base rerun differs from archive by {difference:.3e}" - ) - shutil.copyfile(base_wout, target_wout) - else: - difference = None - shutil.copyfile(generated_wout, target_wout) - vmec.write_input(str(case / "input.vmec")) - np.save(case / "perturbation.npy", perturbation) - metadata = { - "case": name, - "direction": direction, - "sign": sign, - "amplitude_over_a": float( - np.linalg.norm(perturbation) / minor_radius - ), - "max_mode": args.max_mode, - "generation_seed": args.seed, - "dof_names": names, - "perturbation": perturbation.tolist(), - "archive_rerun_max_difference": difference, - "wout_sha256": simple_barrier.file_sha256(target_wout), - **geometry_metrics(vmec), - } - write_json(case / "metadata.json", metadata) - manifest.append(metadata) - finally: - os.chdir(previous) - write_json(output / "manifest.json", manifest) - - -def desc_worker(args: argparse.Namespace) -> None: - from desc.grid import LinearGrid - from desc.objectives import EffectiveRipple, GammaC - from desc.vmec import VMECIO - - equilibrium = VMECIO.load(args.wout, profile="iota") - grid = LinearGrid( - rho=np.sqrt(SURFACES), - M=equilibrium.M_grid, - N=equilibrium.N_grid, - NFP=equilibrium.NFP, - sym=True, - ) - objective_type = {"gamma_c": GammaC, "effective_ripple": EffectiveRipple}[ - args.metric - ] - objective = objective_type( - equilibrium, - grid=grid, - use_bounce1d=True, - **DESC_SETTINGS, - ) - objective.build(use_jit=False, verbose=0) - values = np.asarray(objective.compute(equilibrium.params_dict), dtype=float) - if values.shape != (2,) or not np.all(np.isfinite(values)): - raise ValueError(f"unexpected {args.metric} output {values}") - provenance = desc_provenance() - print( - json.dumps( - {"values": values.tolist(), **provenance} - ) - ) - - -def desc_provenance() -> dict[str, str]: - import desc - - package = Path(desc.__file__).resolve().parent - return { - "version": desc.__version__, - "source_sha256": directory_sha256(package), - } - - -def print_desc_provenance(args: argparse.Namespace) -> None: - print(json.dumps(desc_provenance(), sort_keys=True)) - - -def desc_metric(metric: str, wout: Path, python: Path) -> dict: - completed = subprocess.run( - [ - str(python), - str(Path(__file__).resolve()), - "desc-worker", - "--metric", - metric, - "--wout", - str(wout), - ], - check=True, - capture_output=True, - text=True, - ) - return json.loads(completed.stdout.strip()) - - -def evaluate(args: argparse.Namespace) -> None: - candidate = args.candidate.resolve() - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - wout = candidate / "wout.nc" - metadata = json.loads((candidate / "metadata.json").read_text()) - wout_hash = simple_barrier.file_sha256(wout) - if wout_hash != metadata["wout_sha256"]: - raise ValueError(f"candidate equilibrium checksum mismatch in {candidate}") - base_metadata = json.loads((candidate.parent / "base" / "metadata.json").read_text()) - constraints = geometry_constraints(metadata, base_metadata, args) - if not constraints["feasible"]: - write_json( - output / "result.json", - { - "case": candidate.name, - "status": "rejected_geometry", - "candidate_wout_sha256": wout_hash, - "candidate_metadata": metadata, - "geometry_constraints": constraints, - }, - ) - return - binary_hash = simple_barrier.file_sha256(args.simple_executable) - if binary_hash != args.simple_sha256: - raise ValueError( - f"unexpected SIMPLE executable hash {binary_hash}; " - f"expected {args.simple_sha256}" - ) - rz_scale, b_scale = simple_barrier.reactor_scale(wout) - barrier = simple_barrier.barrier_metrics( - wout, - s_inner=0.3, - s_outer=0.6, - ntestpart=args.class_particles, - rz_scale=rz_scale, - b_scale=b_scale, - facE_al=1.0, - trace_time=2.0e-2, - seed=args.seed, - classifier="topology", - simple_executable=args.simple_executable, - keep_workdir=True, - timeout_s=args.timeout, - ) - direct = simple_barrier.direct_loss_metrics( - wout, - ntestpart=args.direct_particles, - expected_simple_sha256=args.simple_sha256, - simple_executable=args.simple_executable, - trace_time=args.direct_trace_time, - seed=args.seed, - keep_workdir=True, - timeout_s=args.timeout, - ) - class_workdir = Path(str(barrier.pop("workdir"))) - direct_workdir = Path(str(direct.pop("workdir"))) - shutil.move(str(class_workdir), output / "classification") - shutil.move(str(direct_workdir), output / "direct") - gamma_c = desc_metric("gamma_c", wout, args.desc_python) - effective_ripple = desc_metric("effective_ripple", wout, args.desc_python) - if gamma_c["source_sha256"] != effective_ripple["source_sha256"]: - raise RuntimeError("DESC source changed during candidate evaluation") - if gamma_c["version"] != args.desc_version: - raise ValueError( - f"unexpected DESC version {gamma_c['version']}; expected {args.desc_version}" - ) - if gamma_c["source_sha256"] != args.desc_source_sha256: - raise ValueError("unexpected DESC source hash") - for name, values in ( - ("gamma_c", gamma_c["values"]), - ("effective_ripple", effective_ripple["values"]), - ): - if np.asarray(values).shape != (2,): - raise ValueError(f"unexpected {name} output shape") - require_finite(values, name) - require_finite( - [ - barrier["barrier_overlap_jpar"], - barrier["barrier_overlap_topology"], - direct["prompt_loss"], - direct["late_loss"], - direct["total_loss"], - ], - "orbit metrics", - ) - for key in ( - "n_trapped_inner_jpar", - "n_trapped_outer_jpar", - "n_trapped_inner_topology", - "n_trapped_outer_topology", - ): - if int(barrier[key]) <= 0: - raise ValueError(f"invalid trapped-particle count {key}={barrier[key]}") - if direct["total_count"] != direct["prompt_count"] + direct["late_count"]: - raise ValueError("direct loss windows do not partition total loss") - result = { - "case": candidate.name, - "status": "accepted", - "candidate_wout_sha256": wout_hash, - "simple_sha256": binary_hash, - "candidate_metadata": metadata, - "geometry_constraints": constraints, - "barrier": barrier, - "direct": direct, - "gamma_c": dict(zip(("s03", "s06"), gamma_c["values"])), - "effective_ripple": dict( - zip(("s03", "s06"), effective_ripple["values"]) - ), - "desc_settings": DESC_SETTINGS, - "desc_version": gamma_c["version"], - "desc_source_sha256": gamma_c["source_sha256"], - "desc_python": str(args.desc_python), - } - write_json(output / "result.json", result) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - commands = root.add_subparsers(dest="command", required=True) - generate_parser = commands.add_parser("generate") - generate_parser.add_argument("--input", type=Path, required=True) - generate_parser.add_argument("--base-wout", type=Path, required=True) - generate_parser.add_argument("--out", type=Path, required=True) - generate_parser.add_argument("--directions", type=int, default=4) - generate_parser.add_argument("--amplitude", type=float, default=5.0e-3) - generate_parser.add_argument("--max-mode", type=int, default=2) - generate_parser.add_argument("--seed", type=int, default=20260711) - generate_parser.add_argument("--archive-tolerance", type=float, default=1.0e-12) - generate_parser.set_defaults(function=generate) - - evaluate_parser = commands.add_parser("evaluate") - evaluate_parser.add_argument("--candidate", type=Path, required=True) - evaluate_parser.add_argument("--out", type=Path, required=True) - evaluate_parser.add_argument("--simple-executable", type=Path, required=True) - evaluate_parser.add_argument("--simple-sha256", required=True) - evaluate_parser.add_argument("--desc-python", type=Path, required=True) - evaluate_parser.add_argument("--desc-version", required=True) - evaluate_parser.add_argument("--desc-source-sha256", required=True) - evaluate_parser.add_argument("--class-particles", type=int, default=3000) - evaluate_parser.add_argument("--direct-particles", type=int, default=512) - evaluate_parser.add_argument("--direct-trace-time", type=float, default=3.0e-1) - evaluate_parser.add_argument("--seed", type=int, default=12345) - evaluate_parser.add_argument("--timeout", type=float, default=86400.0) - evaluate_parser.add_argument("--max-aspect-relative", type=float, default=0.02) - evaluate_parser.add_argument("--max-iota-change", type=float, default=0.02) - evaluate_parser.add_argument("--max-qa-increase", type=float, default=0.01) - evaluate_parser.add_argument("--max-mirror-increase", type=float, default=0.02) - evaluate_parser.add_argument( - "--max-elongation-increase", type=float, default=0.2 - ) - evaluate_parser.set_defaults(function=evaluate) - - worker_parser = commands.add_parser("desc-worker") - worker_parser.add_argument("--metric", choices=("gamma_c", "effective_ripple"), required=True) - worker_parser.add_argument("--wout", type=Path, required=True) - worker_parser.set_defaults(function=desc_worker) - - provenance_parser = commands.add_parser("desc-provenance") - provenance_parser.set_defaults(function=print_desc_provenance) - - return root - - -def main() -> None: - args = parser().parse_args() - args.function(args) - - -if __name__ == "__main__": - main() diff --git a/reactor_proxy_slurm.py b/reactor_proxy_slurm.py deleted file mode 100644 index 1e8d290..0000000 --- a/reactor_proxy_slurm.py +++ /dev/null @@ -1,98 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import shutil -from pathlib import Path - -import simple_barrier -from reactor_proxy_calibration import write_json - - -def prepare(args: argparse.Namespace) -> None: - if args.max_concurrent < 1: - raise ValueError("max_concurrent must be positive") - if args.class_particles < 1 or args.direct_particles < 1: - raise ValueError("particle counts must be positive") - candidate_root = args.candidates.resolve() - cases = sorted(path.name for path in candidate_root.iterdir() if path.is_dir()) - if not cases: - raise ValueError(f"no candidate directories in {candidate_root}") - output = args.out.resolve() - output.mkdir(parents=True, exist_ok=False) - (output / "logs").mkdir() - shutil.copytree(candidate_root, output / "candidates") - code = output / "code" - code.mkdir() - source_root = Path(__file__).resolve().parent - source_hashes = {} - for name in ("reactor_proxy_calibration.py", "simple_barrier.py"): - source = source_root / name - target = code / name - shutil.copyfile(source, target) - source_hashes[name] = simple_barrier.file_sha256(target) - write_json(output / "source_checksums.json", source_hashes) - remote = Path(args.remote_root) - rows = [ - "\t".join( - ( - name, - str(remote / "candidates" / name), - str(remote / "results" / name), - ) - ) - for name in cases - ] - (output / "manifest.tsv").write_text("\n".join(rows) + "\n") - sbatch = f"""#!/bin/bash -#SBATCH --job-name=alpha-calibrate -#SBATCH --partition=compute -#SBATCH --nodes=1 -#SBATCH --cpus-per-task=56 -#SBATCH --time={args.walltime} -#SBATCH --array=1-{len(rows)}%{args.max_concurrent} -#SBATCH --chdir={remote} -#SBATCH --output={remote}/logs/%A_%a.out -set -euo pipefail -export OMP_NUM_THREADS=${{SLURM_CPUS_PER_TASK}} -test "$(sha256sum {remote}/code/reactor_proxy_calibration.py | cut -d' ' -f1)" = "{source_hashes['reactor_proxy_calibration.py']}" -test "$(sha256sum {remote}/code/simple_barrier.py | cut -d' ' -f1)" = "{source_hashes['simple_barrier.py']}" -line=$(sed -n "${{SLURM_ARRAY_TASK_ID}}p" {remote}/manifest.tsv) -IFS=$'\t' read -r name candidate result <<< "$line" -{args.python} {remote}/code/reactor_proxy_calibration.py evaluate \\ - --candidate "$candidate" \\ - --out "$result" \\ - --simple-executable {args.simple_executable} \\ - --simple-sha256 {args.simple_sha256} \\ - --desc-python {args.python} \\ - --desc-version {args.desc_version} \\ - --desc-source-sha256 {args.desc_source_sha256} \\ - --class-particles {args.class_particles} \\ - --direct-particles {args.direct_particles} \\ - --direct-trace-time {args.direct_trace_time} \\ - --seed {args.seed} -""" - (output / "run_calibration.sbatch").write_text(sbatch) - - -def main() -> None: - parser = argparse.ArgumentParser() - parser.add_argument("--candidates", type=Path, required=True) - parser.add_argument("--out", type=Path, required=True) - parser.add_argument("--remote-root", required=True) - parser.add_argument("--python", default="/home/ert/desc-env/bin/python") - parser.add_argument("--desc-version", required=True) - parser.add_argument("--desc-source-sha256", required=True) - parser.add_argument("--simple-executable", required=True) - parser.add_argument("--simple-sha256", required=True) - parser.add_argument("--class-particles", type=int, default=3000) - parser.add_argument("--direct-particles", type=int, default=512) - parser.add_argument("--direct-trace-time", type=float, default=3.0e-1) - parser.add_argument("--seed", type=int, default=12345) - parser.add_argument("--max-concurrent", type=int, default=1) - parser.add_argument("--walltime", default="12:00:00") - prepare(parser.parse_args()) - - -if __name__ == "__main__": - main() diff --git a/rebuild_shell_total_scbo.py b/rebuild_shell_total_scbo.py deleted file mode 100644 index 3d114b9..0000000 --- a/rebuild_shell_total_scbo.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - - -def total_loss_row(response: dict) -> dict: - row = dict(response) - observation = response.get("observation") - if observation is None: - return row - row["observation"] = { - "value": float(observation["value"]), - "variance": float(observation["variance"]), - "constraints": [-1.0], - "constraint_variances": [0.0], - } - return row - - -def load_responses(roots: list[Path]) -> list[dict]: - by_id = {} - for root in roots: - for path in root.glob("*/response.json"): - response = json.loads(path.read_text()) - candidate_id = int(response["candidate_id"]) - if candidate_id in by_id and by_id[candidate_id] != response: - raise ValueError(f"conflicting responses for candidate {candidate_id}") - by_id[candidate_id] = response - rows = [total_loss_row(by_id[candidate_id]) for candidate_id in sorted(by_id)] - if [row["candidate_id"] for row in rows] != list(range(len(rows))): - raise ValueError("shell responses must have contiguous candidate IDs") - return rows - - -def rebuild(args: argparse.Namespace) -> None: - from simsopt_dfo.scbo_checkpoint import issue_candidates, prime_state, write_checkpoint - - rows = load_responses(args.responses) - if not rows or len(rows) > args.budget: - raise ValueError("completed response count must be between one and the budget") - configuration = { - "dimension": len(rows[0]["unit_x"]), - "constraint_count": 1, - "budget": args.budget, - "seed": args.seed, - "workers": args.workers, - "initial_points": max(len(rows), 2 * len(rows[0]["unit_x"]), args.workers), - "initial_length": args.initial_length, - } - state = prime_state(configuration, rows) - state, requests = issue_candidates(state) - write_checkpoint(args.state, state) - args.requests.write_text( - json.dumps({"requests": requests}, indent=2, sort_keys=True) + "\n" - ) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--responses", type=Path, nargs="+", required=True) - root.add_argument("--state", type=Path, required=True) - root.add_argument("--requests", type=Path, required=True) - root.add_argument("--budget", type=int, required=True) - root.add_argument("--seed", type=int, required=True) - root.add_argument("--workers", type=int, default=8) - root.add_argument("--initial-length", type=float, default=0.2) - return root - - -def main() -> None: - rebuild(parser().parse_args()) - - -if __name__ == "__main__": - main() diff --git a/run_classifier_candidate.sh b/run_classifier_candidate.sh deleted file mode 100755 index 8401f59..0000000 --- a/run_classifier_candidate.sh +++ /dev/null @@ -1,111 +0,0 @@ -#!/bin/bash -set -Eeuo pipefail - -index=${1:?candidate manifest index required} -: "${FROZEN_HEADS:?}" -wave_root=$CAMPAIGN_ROOT/$WAVE -line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") -IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" -test -n "$case_name" -case_root=$wave_root/candidates/$case_name -input_name=$(basename "$relative_input") - -failure_response() { - if ! test -f "$case_root/response.json"; then - python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ - --request "$case_root/request.json" \ - --out "$case_root/response.json" \ - --failure-kind classifier_proxy_failure - fi -} -trap failure_response ERR - -test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" -test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" -test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" -test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" -(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") - -set +e -(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) -vmec_exit=$? -set -e -if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then - trap - ERR - python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ - --request "$case_root/request.json" \ - --out "$case_root/response.json" \ - --failure-kind equilibrium_failure - exit 0 -fi - -wout=$case_root/wout_${case_name}.nc -proxy=$case_root/classifier_proxy -mapfile -t surface_names < <( - python3 -c 'import json,sys; print("\n".join(json.load(open(sys.argv[1]))["radial_surfaces"]))' "$FROZEN_HEADS" -) -mapfile -t surface_values < <( - python3 -c 'import json,sys; print("\n".join(map(str,json.load(open(sys.argv[1]))["radial_surface_values"])))' "$FROZEN_HEADS" -) -test "${#surface_names[@]}" -eq "${#surface_values[@]}" -test "${surface_names[0]}" = s0p25000 -if ! test -d "$proxy/design"; then - python3 "$CODE_ROOT/generate_spatial_grid.py" \ - --wout "$wout" \ - --out "$proxy/design" \ - --surfaces "${surface_values[@]}" \ - --ntheta 16 \ - --nzeta 16 \ - --nmu 9 -fi - -export OMP_NUM_THREADS=$ALLOCATED_CPUS -for surface in "${surface_names[@]}"; do - if ! test -f "$proxy/surfaces/$surface/topology.npz"; then - python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ - --wout "$wout" \ - --design "$proxy/design/$surface" \ - --out "$proxy/surfaces/$surface" \ - --simple-executable "$SIMPLE_X" \ - --trace-time 0.02 \ - --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" - fi -done - -python3 "$CODE_ROOT/evaluate_classifier_proxy.py" \ - --topology "$proxy/surfaces/s0p25000/topology.npz" \ - --out "$proxy/prompt.json" -topology_files=( -) -for surface in "${surface_names[@]}"; do - topology_files+=("$proxy/surfaces/$surface/topology.npz") -done -python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ - --topology "${topology_files[@]}" \ - --classifier topology \ - --out "$proxy/late-topology.json" \ - --risk-out "$proxy/late-topology-risk.npz" -python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ - --topology "${topology_files[@]}" \ - --classifier jpar \ - --out "$proxy/late-jpar.json" \ - --risk-out "$proxy/late-jpar-risk.npz" -"$DESC_PYTHON" "$CODE_ROOT/reactor_proxy_calibration.py" desc-worker \ - --metric gamma_c \ - --wout "$wout" > "$proxy/gamma-c.json" -gamma_c=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["values"][0])' "$proxy/gamma-c.json") - -trap - ERR -python3 "$CODE_ROOT/build_classifier_scbo_response.py" \ - --request "$case_root/request.json" \ - --topology "$proxy/late-topology.json" \ - --reference-topology "$REFERENCE_TOPOLOGY" \ - --jpar "$proxy/late-jpar.json" \ - --reference-jpar "$REFERENCE_JPAR" \ - --prompt "$proxy/prompt.json" \ - --reference-prompt "$REFERENCE_PROMPT" \ - --frozen-heads "$FROZEN_HEADS" \ - --gamma-c "$gamma_c" \ - --reference-gamma-c "$REFERENCE_GAMMA_C" \ - --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ - --out "$case_root/response.json" diff --git a/run_direct_reference.sh b/run_direct_reference.sh deleted file mode 100755 index e320f73..0000000 --- a/run_direct_reference.sh +++ /dev/null @@ -1,45 +0,0 @@ -#!/bin/bash -set -euo pipefail - -index=${1:?reference manifest index required} -line=$(sed -n "$((index + 1))p" "$REFERENCE_ROOT/manifest.tsv") -IFS=$'\t' read -r -a fields <<< "$line" -case_name=${fields[0]} -if test "${#fields[@]}" -eq 2; then - seed=${fields[1]} - wout_relative= - manifest_wout_sha= -elif test "${#fields[@]}" -eq 5; then - wout_relative=${fields[2]} - manifest_wout_sha=${fields[3]} - seed=${fields[4]} -else - echo "manifest row must have two or five columns" >&2 - exit 2 -fi -test -n "$case_name" -if test -n "$wout_relative"; then - wout=$REFERENCE_ROOT/$wout_relative - wout_sha=$manifest_wout_sha -else - wout=$WOUT - wout_sha=$WOUT_SHA256 -fi -test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" -test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" -test "$(sha256sum "$CODE_ROOT/evaluate_threshold_loss.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" -test "$(sha256sum "$CODE_ROOT/evaluate_barrier_proxy.py" | cut -d' ' -f1)" = "$BARRIER_EVALUATOR_SHA256" -test "$(sha256sum "$CODE_ROOT/loss_threshold_objective.py" | cut -d' ' -f1)" = "$THRESHOLD_OBJECTIVE_SHA256" -test "$(sha256sum "$CODE_ROOT/simple_barrier.py" | cut -d' ' -f1)" = "$SIMPLE_BARRIER_SHA256" -export OMP_NUM_THREADS=$ALLOCATED_CPUS -python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ - --wout "$wout" \ - --wout-sha256 "$wout_sha" \ - --out "$REFERENCE_ROOT/results/$case_name" \ - --simple-executable "$SIMPLE_X" \ - --simple-sha256 "$SIMPLE_SHA256" \ - --particles "${PARTICLES:-1024}" \ - --seed "$seed" \ - --birth-surface "${BIRTH_SURFACE:-0.25}" \ - --trace-time "${TRACE_TIME:-0.3}" \ - --loss-threshold "${LOSS_THRESHOLD:-0.38}" diff --git a/run_direct_scbo_candidate.sh b/run_direct_scbo_candidate.sh new file mode 100755 index 0000000..0e90516 --- /dev/null +++ b/run_direct_scbo_candidate.sh @@ -0,0 +1,75 @@ +#!/bin/bash +set -Eeuo pipefail + +index=${1:?candidate manifest index required} +wave_root=$CAMPAIGN_ROOT/$WAVE +line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") +IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" +test -n "$case_name" +case_root=$wave_root/candidates/$case_name +input_name=$(basename "$relative_input") + +failure_kind=worker_failure +failure_response() { + if ! test -f "$case_root/response.json"; then + python3 "$CODE_ROOT/build_direct_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind "$failure_kind" + fi +} +trap failure_response ERR + +test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" +test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" +test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" +(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") + +failure_kind=equilibrium_failure +set +e +(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) +vmec_exit=$? +set -e +if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then + trap - ERR + failure_response + exit 0 +fi + +wout=$case_root/wout_${case_name}.nc +wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) + +failure_kind=geometry_failure +python3 "$CODE_ROOT/evaluate_vmec_geometry.py" \ + --wout "$wout" \ + --mirror-limit "${MIRROR_LIMIT:-0.20}" \ + --elongation-limit "${ELONGATION_LIMIT:-6.0}" \ + --out "$case_root/geometry.json" + +failure_kind=direct_loss_failure +export OMP_NUM_THREADS=$ALLOCATED_CPUS +python3 "$CODE_ROOT/evaluate_direct_loss.py" \ + --wout "$wout" \ + --wout-sha256 "$wout_sha" \ + --out "$case_root/direct_result" \ + --simple-executable "$SIMPLE_X" \ + --simple-sha256 "$SIMPLE_SHA256" \ + --particles "${PARTICLES:-256}" \ + --seed "${PARTICLE_SEED:-12345}" \ + --birth-surface "${BIRTH_SURFACE:-0.25}" \ + --prompt-time "${PROMPT_TIME:-0.001}" \ + --trace-time "${TRACE_TIME:-0.1}" \ + --timeout "${SIMPLE_TIMEOUT_SECONDS:-900}" + +failure_kind=response_failure +python3 "$CODE_ROOT/build_direct_scbo_response.py" \ + --request "$case_root/request.json" \ + --result "$case_root/direct_result/result.json" \ + --geometry "$case_root/geometry.json" \ + --particles "${PARTICLES:-256}" \ + --seed "${PARTICLE_SEED:-12345}" \ + --birth-surface "${BIRTH_SURFACE:-0.25}" \ + --trace-time "${TRACE_TIME:-0.1}" \ + --out "$case_root/response.json" +trap - ERR diff --git a/run_scbo_candidate.sh b/run_scbo_candidate.sh deleted file mode 100755 index 15ea47f..0000000 --- a/run_scbo_candidate.sh +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/bash -set -euo pipefail - -index=${1:?candidate manifest index required} -wave_root=$CAMPAIGN_ROOT/$WAVE -line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") -IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" -test -n "$case_name" -case_root=$wave_root/candidates/$case_name -input_name=$(basename "$relative_input") -test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" -test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" -test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" - -set +e -(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) -vmec_exit=$? -set -e -if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then - python3 "$CODE_ROOT/build_scbo_response.py" \ - --request "$case_root/request.json" \ - --out "$case_root/response.json" \ - --failure-kind equilibrium_failure - exit 0 -fi - -wout=$case_root/wout_${case_name}.nc -wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) -export OMP_NUM_THREADS=$ALLOCATED_CPUS -python3 "$CODE_ROOT/evaluate_threshold_loss.py" \ - --wout "$wout" \ - --wout-sha256 "$wout_sha" \ - --out "$case_root/direct_result" \ - --simple-executable "$SIMPLE_X" \ - --simple-sha256 "$SIMPLE_SHA256" \ - --particles "${PARTICLES:-256}" \ - --seed "${PARTICLE_SEED:-12345}" \ - --birth-surface "${BIRTH_SURFACE:-0.3}" \ - --trace-time "${TRACE_TIME:-0.3}" \ - --loss-threshold "${LOSS_THRESHOLD:-0.38}" -python3 "$CODE_ROOT/build_scbo_response.py" \ - --request "$case_root/request.json" \ - --result "$case_root/direct_result/result.json" \ - --reference-times "$REFERENCE_TIMES" \ - --out "$case_root/response.json" \ - --late-target "${LATE_TARGET:-0.01}" diff --git a/run_shell_candidate.sh b/run_shell_candidate.sh deleted file mode 100755 index b9ad8c0..0000000 --- a/run_shell_candidate.sh +++ /dev/null @@ -1,123 +0,0 @@ -#!/bin/bash -set -Eeuo pipefail - -index=${1:?candidate manifest index required} -: "${SHELL_HEAD:?}" -wave_root=$CAMPAIGN_ROOT/$WAVE -line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") -IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" -test -n "$case_name" -case_root=$wave_root/candidates/$case_name -input_name=$(basename "$relative_input") - -failure_response() { - if ! test -f "$case_root/response.json"; then - python3 "$CODE_ROOT/build_shell_scbo_response.py" \ - --request "$case_root/request.json" \ - --out "$case_root/response.json" \ - --failure-kind shell_proxy_failure - fi -} -trap failure_response ERR - -test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" -test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" -test "$(sha256sum "$CLASSIFIER_SIMPLE_X" | cut -d' ' -f1)" = "$CLASSIFIER_SIMPLE_SHA256" -test "$(sha256sum "$DIRECT_SIMPLE_X" | cut -d' ' -f1)" = "$DIRECT_SIMPLE_SHA256" -test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" -(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") - -set +e -(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) -vmec_exit=$? -set -e -if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then - trap - ERR - python3 "$CODE_ROOT/build_shell_scbo_response.py" \ - --request "$case_root/request.json" \ - --out "$case_root/response.json" \ - --failure-kind equilibrium_failure - exit 0 -fi - -wout=$case_root/wout_${case_name}.nc -wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) -proxy=$case_root/shell_proxy -if ! test -f "$proxy/design/manifest.json"; then - rm -rf "$proxy/design" - python3 "$CODE_ROOT/generate_spatial_grid.py" \ - --wout "$wout" \ - --out "$proxy/design" \ - --surfaces 0.25 0.675 0.8 \ - --ntheta 16 \ - --nzeta 16 \ - --nmu 9 -fi - -export OMP_NUM_THREADS=$ALLOCATED_CPUS -for surface in s0p25000 s0p67500 s0p80000; do - if ! test -f "$proxy/surfaces/$surface/topology.npz"; then - python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ - --wout "$wout" \ - --design "$proxy/design/$surface" \ - --out "$proxy/surfaces/$surface" \ - --simple-executable "$CLASSIFIER_SIMPLE_X" \ - --trace-time 0.02 \ - --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" - fi -done - -python3 "$CODE_ROOT/evaluate_spatial_atlas.py" \ - --topology \ - "$proxy/surfaces/s0p25000/topology.npz" \ - "$proxy/surfaces/s0p67500/topology.npz" \ - "$proxy/surfaces/s0p80000/topology.npz" \ - --classifier topology \ - --shell-inner 0.675 \ - --shell-outer 0.8 \ - --out "$proxy/shell.json" \ - --risk-out "$proxy/risk.npz" - -python3 "$CODE_ROOT/evaluate_direct_loss.py" \ - --wout "$wout" \ - --wout-sha256 "$wout_sha" \ - --out "$case_root/short_result" \ - --simple-executable "$DIRECT_SIMPLE_X" \ - --simple-sha256 "$DIRECT_SIMPLE_SHA256" \ - --particles "${PROMPT_PARTICLES:-128}" \ - --seed "${PROMPT_SEED:-12345}" \ - --birth-surface 0.25 \ - --prompt-time 0.0001 \ - --trace-time "${PROMPT_TRACE_TIME:-0.0011}" - -"$DESC_PYTHON" "$CODE_ROOT/reactor_proxy_calibration.py" desc-worker \ - --metric gamma_c \ - --wout "$wout" > "$proxy/gamma-c.json" -gamma_c=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["values"][0])' "$proxy/gamma-c.json") - -trap - ERR -python3 "$CODE_ROOT/build_shell_scbo_response.py" \ - --request "$case_root/request.json" \ - --shell "$proxy/shell.json" \ - --reference-shell "$REFERENCE_SHELL" \ - --shell-head "$SHELL_HEAD" \ - --short-result "$case_root/short_result/result.json" \ - --reference-short-times "$REFERENCE_SHORT_TIMES" \ - --gamma-c "$gamma_c" \ - --reference-gamma-c "$REFERENCE_GAMMA_C" \ - --prompt-tolerance "${PROMPT_TOLERANCE:-0.005}" \ - --early-tolerance "${EARLY_TOLERANCE:-0.005}" \ - --late-tolerance "${LATE_TOLERANCE:-0.0}" \ - --out "$case_root/response.json" - -if test "${INCREMENTAL_VALIDATION_SUBMIT:-0}" = 1; then - : "${INCREMENTAL_VALIDATION_SCRIPT:?}" - if ! test -f "$case_root/validation.job.id"; then - candidate_id=$(python3 -c 'import json,sys; print(json.load(open(sys.argv[1]))["candidate_id"])' "$case_root/request.json") - validation_job=$(sbatch --parsable --array=0-3%4 \ - "$INCREMENTAL_VALIDATION_SCRIPT" \ - "$candidate_id" "$case_root" "$(basename "$wout")" "$wout_sha") - validation_job=${validation_job%%;*} - printf '%s\n' "$validation_job" > "$case_root/validation.job.id" - fi -fi diff --git a/run_spatial_surface.sh b/run_spatial_surface.sh deleted file mode 100755 index 837d9ef..0000000 --- a/run_spatial_surface.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/bin/bash -set -euo pipefail - -index=${1:?surface manifest index required} -line=$(sed -n "$((index + 1))p" "$ATLAS_ROOT/manifest.tsv") -IFS=$'\t' read -r case_name design_relative design_sha start_sha wout_relative wout_sha output_relative <<< "$line" -test -n "$case_name" -design=$ATLAS_ROOT/$design_relative -output=$ATLAS_ROOT/$output_relative -wout=$ATLAS_ROOT/$wout_relative -if test -f "$output/topology.npz"; then - exit 0 -fi -test "$(sha256sum "$design/design.npz" | cut -d' ' -f1)" = "$design_sha" -test "$(sha256sum "$design/start.dat" | cut -d' ' -f1)" = "$start_sha" -test "$(sha256sum "$wout" | cut -d' ' -f1)" = "$wout_sha" -test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" -test "$(sha256sum "$CODE_ROOT/evaluate_spatial_surface.py" | cut -d' ' -f1)" = "$EVALUATOR_SHA256" -test "$(sha256sum "$CODE_ROOT/spatial_grid.py" | cut -d' ' -f1)" = "$SPATIAL_GRID_SHA256" -test "$(sha256sum "$CODE_ROOT/simple_barrier.py" | cut -d' ' -f1)" = "$SIMPLE_BARRIER_SHA256" -export OMP_NUM_THREADS=$ALLOCATED_CPUS -python3 "$CODE_ROOT/evaluate_spatial_surface.py" \ - --wout "$wout" \ - --design "$design" \ - --out "$output" \ - --simple-executable "$SIMPLE_X" \ - --trace-time "${TRACE_TIME:-0.02}" \ - --timeout "${SPATIAL_TIMEOUT_SECONDS:-3600}" diff --git a/scripts/compare_simple_neat.py b/scripts/compare_simple_neat.py deleted file mode 100644 index 1734635..0000000 --- a/scripts/compare_simple_neat.py +++ /dev/null @@ -1,236 +0,0 @@ -#!/usr/bin/env python -"""Compare SIMPLE loss runs: direct simple.x namelist vs NEAT wrapper. - -Both runners trace the same deterministic alpha population from one starting -surface of the same wout file, so per-particle loss times are comparable -orbit by orbit. 'direct' uses the sensopt loss conventions (multharm=7, -ns_s=ns_tp=5, npoiper2=256, integmode=1, relerr=1e-13); 'neat' goes through -neat.fields.Simple + neat.tracing.ParticleEnsembleOrbit_Simple, either with -NEAT's default resolution (multharm=3, ns_s=ns_tp=3, npoiper2=128) or with ---matched resolution. Reports prompt/total loss fractions, the maximum -confined-fraction deviation, and per-particle loss-time agreement. - -Example: - .venv/bin/python scripts/compare_simple_neat.py \ - --wout ~/proj/proxima-simple-classification/data/wout_23_1900_fix_bdry.nc \ - --nparticles 128 --trace-time 1e-3 --matched -""" - -import argparse -import json -import subprocess -import sys -import tempfile -from pathlib import Path - -import numpy as np - -sys.path.insert(0, str(Path(__file__).resolve().parents[1])) -import simple_barrier - -LOSS_NAMELIST = """&config - netcdffile = 'wout.nc' - notrace_passing = 0 - ntestpart = {n} - trace_time = {ttime} - ntimstep = {nsamples} - sbeg = {sbeg}d0 - num_surf = 1 - contr_pp = -1.0d10 - n_e = 2 - n_d = 4 - facE_al = {face} - npoiper = 100 - npoiper2 = 256 - ns_s = 5 - ns_tp = 5 - multharm = 7 - isw_field_type = 2 - integmode = 1 - relerr = 1d-13 - nturns = 8 - tcut = -1d0 - vmec_RZ_scale = {rz} - vmec_B_scale = {b} - fast_class = .False. - swcoll = .False. - deterministic = .True. -/ -""" - - -def run_direct( - wout, *, sbeg, n, trace_time, nsamples, rz, b, face, workdir, timeout_s, - simple_executable, -): - import shutil - - workdir.mkdir(parents=True, exist_ok=True) - shutil.copyfile(wout, workdir / "wout.nc") - (workdir / "simple.in").write_text( - LOSS_NAMELIST.format( - n=n, - ttime=f"{trace_time:.16g}".replace("e", "d"), - nsamples=nsamples, - sbeg=sbeg, - face=f"{face:.16g}".replace("e", "d"), - rz=f"{rz:.16g}".replace("e", "d"), - b=f"{b:.16g}".replace("e", "d"), - ) - ) - simple_x = simple_barrier.find_simple_x(simple_executable) - completed = subprocess.run( - [str(simple_x)], cwd=str(workdir), capture_output=True, text=True, - timeout=timeout_s, - ) - if completed.returncode != 0: - raise RuntimeError(f"simple.x failed:\n{completed.stdout}\n{completed.stderr}") - confined = np.loadtxt(workdir / "confined_fraction.dat", ndmin=2) - times_lost = np.loadtxt(workdir / "times_lost.dat", ndmin=2) - return { - "time": confined[:, 0], - "conf_pass": confined[:, 1], - "conf_trap": confined[:, 2], - "times_lost": times_lost[:, 1], - "trap_par": times_lost[:, 2], - } - - -def run_neat( - wout, *, sbeg, n, trace_time, nsamples, rz, b, matched, timeout_s, - simple_executable, -): - from neat.fields import Simple - from neat.tracing import ChargedParticleEnsemble, ParticleEnsembleOrbit_Simple - - field = Simple( - wout_filename=str(wout), - B_scale=b, - Aminor_scale=rz, - multharm=7 if matched else 3, - ns_s=5 if matched else 3, - ns_tp=5 if matched else 3, - simple_executable=str(simple_barrier.find_simple_x(simple_executable)), - ) - particles = ChargedParticleEnsemble(r_initial=sbeg) - orbits = ParticleEnsembleOrbit_Simple( - particles, - field, - tfinal=trace_time, - nsamples=nsamples, - nparticles=n, - notrace_passing=0, - npoiper=100, - npoiper2=256 if matched else 128, - nper=1000, - ) - return { - "time": orbits.time, - "conf_pass": orbits.confpart_pass, - "conf_trap": orbits.confpart_trap, - "times_lost": orbits.lost_times_of_particles, - "trap_par": None, - } - - -def loss_stats(run, trace_time, t_prompt): - loss = 1.0 - run["conf_pass"] - run["conf_trap"] - # SIMPLE writes times_lost = trace_time (to roundoff) for confined particles. - lost_mask = (run["times_lost"] > 0) & (run["times_lost"] < trace_time * (1.0 - 1e-6)) - return { - "loss_total": float(loss[-1]), - "loss_prompt": float(np.interp(t_prompt, run["time"], loss)), - "n_lost": int(lost_mask.sum()), - "lost_mask": lost_mask, - } - - -def main(): - ap = argparse.ArgumentParser(description=__doc__, - formatter_class=argparse.RawDescriptionHelpFormatter) - ap.add_argument("--wout", required=True) - ap.add_argument("--sbeg", type=float, default=0.3) - ap.add_argument("--nparticles", type=int, default=128) - ap.add_argument("--trace-time", type=float, default=1e-3) - ap.add_argument("--nsamples", type=int, default=1000) - ap.add_argument("--t-prompt", type=float, default=1e-4) - ap.add_argument("--scale", choices=["reactor", "none"], default="reactor") - ap.add_argument("--face-al", type=float, default=1.0) - ap.add_argument("--matched", action="store_true", - help="run NEAT at the direct runner's resolution") - ap.add_argument("--timeout", type=float, default=3600.0) - ap.add_argument("--keep-workdir", action="store_true") - ap.add_argument("--simple-executable") - ap.add_argument("--out", type=Path) - args = ap.parse_args() - - wout = Path(args.wout).expanduser() - if args.scale == "reactor": - rz, b = simple_barrier.reactor_scale(wout) - else: - rz, b = 1.0, 1.0 - print(f"wout={wout.name} sbeg={args.sbeg} n={args.nparticles} " - f"trace_time={args.trace_time:g}s rz_scale={rz:.4f} b_scale={b:.4f} " - f"neat_resolution={'matched' if args.matched else 'default'}") - - base = Path(tempfile.mkdtemp(prefix="compare_simple_neat_")) - simple_executable = simple_barrier.find_simple_x(args.simple_executable) - direct = run_direct( - wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, - nsamples=args.nsamples, rz=rz, b=b, face=args.face_al, - workdir=base / "direct", timeout_s=args.timeout, - simple_executable=simple_executable, - ) - neat = run_neat( - wout, sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, - nsamples=args.nsamples, rz=rz, b=b, matched=args.matched, - timeout_s=args.timeout, - simple_executable=simple_executable, - ) - - sd = loss_stats(direct, args.trace_time, args.t_prompt) - sn = loss_stats(neat, args.trace_time, args.t_prompt) - - print(f"{'':14s} {'direct':>10s} {'neat':>10s}") - for key in ("loss_total", "loss_prompt", "n_lost"): - print(f"{key:14s} {sd[key]:10.4f} {sn[key]:10.4f}") - - loss_d = 1.0 - direct["conf_pass"] - direct["conf_trap"] - loss_n = np.interp(direct["time"], neat["time"], 1.0 - neat["conf_pass"] - neat["conf_trap"]) - print(f"max |loss_direct(t) - loss_neat(t)| = {np.max(np.abs(loss_d - loss_n)):.4g}") - - if len(direct["times_lost"]) == len(neat["times_lost"]): - agree = sd["lost_mask"] == sn["lost_mask"] - both_lost = sd["lost_mask"] & sn["lost_mask"] - print(f"per-particle lost/confined agreement: {agree.sum()}/{len(agree)}") - if both_lost.sum(): - dt = np.abs(direct["times_lost"][both_lost] - neat["times_lost"][both_lost]) - print(f"loss-time deltas among both-lost: median {np.median(dt):.3g}s, " - f"max {np.max(dt):.3g}s (n={both_lost.sum()})") - else: - print("particle counts differ; skipping per-particle comparison") - - result = { - "wout_sha256": simple_barrier.file_sha256(wout), - "simple_sha256": simple_barrier.file_sha256(simple_executable), - "particles": args.nparticles, - "trace_time": args.trace_time, - "matched_resolution": args.matched, - "direct": {key: sd[key] for key in ("loss_total", "loss_prompt", "n_lost")}, - "neat": {key: sn[key] for key in ("loss_total", "loss_prompt", "n_lost")}, - "max_confined_fraction_difference": float(np.max(np.abs(loss_d - loss_n))), - "particle_status_agreement": int(agree.sum()) if len(direct["times_lost"]) == len(neat["times_lost"]) else None, - } - if args.out is not None: - args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") - - if args.keep_workdir: - print("direct workdir:", base / "direct") - else: - import shutil - - shutil.rmtree(base, ignore_errors=True) - - -if __name__ == "__main__": - main() diff --git a/scripts/plot_compare_simple_neat.py b/scripts/plot_compare_simple_neat.py deleted file mode 100644 index 799a4cb..0000000 --- a/scripts/plot_compare_simple_neat.py +++ /dev/null @@ -1,103 +0,0 @@ -#!/usr/bin/env python -"""Render the SIMPLE-vs-NEAT comparison figure. - -Runs the direct simple.x reference, NEAT at matched resolution, and NEAT at -its default resolution (multharm=3, ns_s=ns_tp=3, npoiper2=128) on one -equilibrium, then plots the loss-fraction history and the per-orbit loss-time -agreement. Runner conventions live in compare_simple_neat.py. -""" - -import argparse -import sys -import tempfile -from pathlib import Path - -import matplotlib - -matplotlib.use("Agg") -import matplotlib.pyplot as plt -sys.path.insert(0, str(Path(__file__).resolve().parent)) -sys.path.insert(0, str(Path(__file__).resolve().parents[1])) -from compare_simple_neat import loss_stats, run_direct, run_neat - -import simple_barrier - - -def main(): - ap = argparse.ArgumentParser(description=__doc__) - ap.add_argument("--wout", required=True) - ap.add_argument("--sbeg", type=float, default=0.25) - ap.add_argument("--nparticles", type=int, default=256) - ap.add_argument("--trace-time", type=float, default=1e-2) - ap.add_argument("--nsamples", type=int, default=1000) - ap.add_argument("--scale", choices=["reactor", "none"], default="none") - ap.add_argument("--face-al", type=float, default=1.0) - ap.add_argument("--timeout", type=float, default=7200.0) - ap.add_argument("--out", default="compare_simple_neat.png") - ap.add_argument("--simple-executable") - args = ap.parse_args() - - wout = Path(args.wout).expanduser() - if args.scale == "reactor": - rz, b = simple_barrier.reactor_scale(wout) - else: - rz, b = 1.0, 1.0 - - base = Path(tempfile.mkdtemp(prefix="plot_compare_")) - common = dict(sbeg=args.sbeg, n=args.nparticles, trace_time=args.trace_time, - nsamples=args.nsamples, rz=rz, b=b, - simple_executable=args.simple_executable) - direct = run_direct(wout, **common, face=args.face_al, - workdir=base / "direct", timeout_s=args.timeout) - neat_matched = run_neat(wout, **common, matched=True, timeout_s=args.timeout) - neat_default = run_neat(wout, **common, matched=False, timeout_s=args.timeout) - - runs = [ - ("direct simple.x", direct, dict(color="C0", ls="-", lw=2.5)), - ("NEAT, matched resolution", neat_matched, dict(color="C1", ls="--", lw=1.5)), - ("NEAT, default resolution", neat_default, dict(color="C2", ls="-.", lw=1.5)), - ] - - fig, (ax_loss, ax_orbit) = plt.subplots(1, 2, figsize=(10.5, 4.3)) - - for label, run, style in runs: - stats = loss_stats(run, args.trace_time, 1e-4) - loss = 1.0 - run["conf_pass"] - run["conf_trap"] - pos = run["time"] > 0 - ax_loss.semilogx(run["time"][pos], loss[pos], - label=f"{label} ({stats['n_lost']} lost)", **style) - ax_loss.set_xlabel("t [s]") - ax_loss.set_ylabel("loss fraction") - ax_loss.legend(loc="upper left", fontsize=9) - ax_loss.grid(alpha=0.3) - - mask_d = loss_stats(direct, args.trace_time, 1e-4)["lost_mask"] - for label, run, style in runs[1:]: - mask_n = loss_stats(run, args.trace_time, 1e-4)["lost_mask"] - both = mask_d & mask_n - disagree = int((mask_d != mask_n).sum()) - ax_orbit.loglog(direct["times_lost"][both], run["times_lost"][both], - "o", ms=4, alpha=0.6, color=style["color"], - label=f"{label.replace('NEAT, ', '')} " - f"(n={int(both.sum())}, class. disagree={disagree})") - lims = [args.trace_time * 1e-4, args.trace_time] - ax_orbit.plot(lims, lims, color="0.5", lw=1, zorder=0) - ax_orbit.set_xlim(lims) - ax_orbit.set_ylim(lims) - ax_orbit.set_xlabel(r"$t_\mathrm{lost}$ direct simple.x [s]") - ax_orbit.set_ylabel(r"$t_\mathrm{lost}$ NEAT [s]") - ax_orbit.legend(loc="upper left", fontsize=9) - ax_orbit.grid(alpha=0.3, which="both") - - scale_txt = "native scale" if args.scale == "none" else "ARIES-CS scale" - fig.suptitle( - f"{wout.name}: {args.nparticles} alphas from s={args.sbeg:g}, " - f"{scale_txt}, trace {args.trace_time:g} s" - ) - fig.tight_layout() - fig.savefig(args.out, dpi=150) - print("wrote", args.out) - - -if __name__ == "__main__": - main() diff --git a/scripts/plot_metric_history.py b/scripts/plot_metric_history.py deleted file mode 100644 index e791661..0000000 --- a/scripts/plot_metric_history.py +++ /dev/null @@ -1,106 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import re -from pathlib import Path - -import matplotlib.pyplot as plt - - -_RE_LOSS = re.compile(r"Loss =\s*(?P[0-9.]+)%") -_RE_SIMPLE = re.compile( - r"SIMPLE proxy metrics:\s*.*?score=(?P[0-9.]+),\s*objective=(?P[0-9.]+)" -) - - -def parse_log(path: Path) -> dict[str, list[float]]: - text = path.read_text(encoding="utf-8", errors="replace") - loss: list[float] = [] - score: list[float] = [] - objective: list[float] = [] - - for line in text.splitlines(): - m = _RE_LOSS.search(line) - if m: - loss.append(float(m.group("loss"))) - continue - - m = _RE_SIMPLE.search(line) - if m: - score.append(float(m.group("score"))) - objective.append(float(m.group("objective"))) - - return {"loss_pct": loss, "score": score, "objective": objective} - - -def cumulative_best(values: list[float]) -> list[float]: - best: list[float] = [] - current = float("inf") - for v in values: - if v < current: - current = v - best.append(current) - return best - - -def main() -> None: - parser = argparse.ArgumentParser( - description="Plot SIMPLE proxy metric evolution from an EPoptimization stdout log." - ) - parser.add_argument("--log", type=Path, required=True) - parser.add_argument("--out", type=Path, required=True) - parser.add_argument("--title", type=str, default=None) - args = parser.parse_args() - - series = parse_log(args.log) - if not series["objective"]: - raise RuntimeError(f"No SIMPLE proxy metrics found in {args.log}") - - fig, ax1 = plt.subplots(figsize=(10, 5)) - x_obj = list(range(len(series["objective"]))) - best_obj = cumulative_best(series["objective"]) - ax1.plot( - x_obj, - best_obj, - label="best-so-far objective = 1 - score", - linewidth=1.6, - ) - ax1.set_xlabel("Evaluation index") - ax1.set_ylabel("Objective (best-so-far)") - ax1.grid(True, alpha=0.25) - - ax2 = ax1.twinx() - if series["loss_pct"]: - x_loss = list(range(len(series["loss_pct"]))) - best_loss = cumulative_best(series["loss_pct"]) - ax2.plot( - x_loss, - best_loss, - label="best-so-far loss at t_final (%)", - linewidth=1.4, - color="tab:orange", - alpha=0.8, - ) - ax2.set_ylabel("Loss (%)") - ax2.set_ylim(0.0, 100.0) - - best = min(best_obj) - title = args.title or f"{args.log.name} (best objective={best:.6g})" - fig.suptitle(title) - - lines, labels = [], [] - for ax in (ax1, ax2): - l, lab = ax.get_legend_handles_labels() - lines += l - labels += lab - if lines: - ax1.legend(lines, labels, loc="upper right") - - args.out.parent.mkdir(parents=True, exist_ok=True) - fig.tight_layout() - fig.savefig(args.out, dpi=160) - - -if __name__ == "__main__": - main() diff --git a/scripts/plot_topology_surface.py b/scripts/plot_topology_surface.py deleted file mode 100644 index dbff02a..0000000 --- a/scripts/plot_topology_surface.py +++ /dev/null @@ -1,252 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -from pathlib import Path - -import matplotlib.pyplot as plt -from matplotlib.colors import BoundaryNorm, ListedColormap -from matplotlib.lines import Line2D -from matplotlib.patches import Patch -import numpy as np -from scipy.ndimage import maximum_filter, minimum_filter - - -COLORS = ("#8A8A8A", "#276FBF", "#D1495B", "#F28E2B") -TOPOLOGY_LABELS = ( - "passing / unclassified", - "ideal", - "non-ideal", - "lost, no topology", -) -JPAR_LABELS = ( - "passing / unclassified", - "regular", - "stochastic", - "lost, unclassified", -) -B_TARGET = 5.865 - - -def _periodic_edges(count: int) -> np.ndarray: - return np.linspace(0.0, 2.0 * np.pi, count + 1) - - -def periodic_critical_points( - field: np.ndarray, -) -> tuple[np.ndarray, np.ndarray, np.ndarray]: - field = np.asarray(field, dtype=float) - if field.ndim != 2 or min(field.shape) < 3: - raise ValueError("field must be a two-dimensional periodic grid") - maxima = field == maximum_filter(field, size=3, mode="wrap") - minima = field == minimum_filter(field, size=3, mode="wrap") - dtheta = 0.5 * (np.roll(field, -1, axis=0) - np.roll(field, 1, axis=0)) - dzeta = 0.5 * (np.roll(field, -1, axis=1) - np.roll(field, 1, axis=1)) - htheta = np.roll(field, -1, axis=0) - 2.0 * field + np.roll(field, 1, axis=0) - hzeta = np.roll(field, -1, axis=1) - 2.0 * field + np.roll(field, 1, axis=1) - hcross = 0.25 * ( - np.roll(np.roll(field, -1, axis=0), -1, axis=1) - - np.roll(np.roll(field, -1, axis=0), 1, axis=1) - - np.roll(np.roll(field, 1, axis=0), -1, axis=1) - + np.roll(np.roll(field, 1, axis=0), 1, axis=1) - ) - gradient = dtheta**2 + dzeta**2 - stationary = gradient == minimum_filter(gradient, size=3, mode="wrap") - saddles = stationary & (htheta * hzeta - hcross**2 < 0.0) - return np.argwhere(maxima), np.argwhere(minima), np.argwhere(saddles) - - -def _layout(nlambda: int): - if nlambda <= 4: - return 2, nlambda, lambda mu, sign: sign * nlambda + mu - columns = 6 - rows = int(np.ceil(2 * nlambda / columns)) - return rows, columns, lambda mu, sign: 2 * mu + sign - - -def _scatter_points( - axis, points: np.ndarray, theta: np.ndarray, zeta: np.ndarray, **style -) -> None: - if len(points): - axis.scatter(zeta[points[:, 1]], theta[points[:, 0]], **style) - - -def _legend_handles(labels): - return ( - [Patch(facecolor=color, label=label) for color, label in zip(COLORS, labels)] - + [Patch(facecolor="white", edgecolor="black", label="forbidden")] - + [ - Line2D([], [], color="#7A3E9D", linestyle="--", label="turning contour"), - Line2D( - [], [], color="black", marker="^", linestyle="", label="$B$ maximum" - ), - Line2D( - [], [], color="black", marker="v", linestyle="", label="$B$ minimum" - ), - Line2D( - [], [], color="#7A3E9D", marker="x", linestyle="", label="$B$ saddle" - ), - ] - ) - - -def plot_surface( - topology_file: Path, - out: Path, - label: str, - shift: int = 0, - classifier: str = "topology", -) -> None: - data = np.load(topology_file) - if classifier not in ("topology", "jpar"): - raise ValueError("classifier must be topology or jpar") - topology = data[classifier] - particle_index = data["particle_index"] - lost = data["lost"] if "lost" in data else np.zeros_like(topology, dtype=bool) - lambdas = data["lambda_values"] - signs = data["signs"] if "signs" in data else np.array([-1.0, 1.0]) - shifts = data["shifts"] if "shifts" in data else np.arange(topology.shape[2]) - surface = float(data["surface"]) - if topology.ndim != 5 or topology.shape[1:3] != (2, 2): - raise ValueError("topology must have shape (lambda, sign, shift, theta, zeta)") - if not 0 <= shift < topology.shape[2]: - raise ValueError("lattice shift index is outside the topology grid") - field = data["b"][shift] - - nlambda, _, _, ntheta, nzeta = topology.shape - nrows, ncolumns, panel_index = _layout(nlambda) - figure, axes = plt.subplots( - nrows, - ncolumns, - figsize=(2.75 * ncolumns, 2.65 * nrows + 2.0), - sharex=True, - sharey=True, - squeeze=False, - ) - xedges = _periodic_edges(nzeta) - yedges = _periodic_edges(ntheta) - cmap = ListedColormap(COLORS) - cmap.set_bad("white") - norm = BoundaryNorm((-0.5, 0.5, 1.5, 2.5, 3.5), cmap.N) - zeta = np.linspace(0.0, 2.0 * np.pi, nzeta, endpoint=False) - theta = np.linspace(0.0, 2.0 * np.pi, ntheta, endpoint=False) - maxima, minima, saddles = periodic_critical_points(field) - for mu_index, lambda_value in enumerate(lambdas): - for sign_index, sign_value in enumerate(signs): - sign = r"$v_\parallel > 0$" if sign_value > 0.0 else r"$v_\parallel < 0$" - axis = axes.flat[panel_index(mu_index, sign_index)] - values = topology[mu_index, sign_index, shift].copy() - unresolved_loss = lost[mu_index, sign_index, shift] & (values == 0) - values[unresolved_loss] = 3 - values = np.ma.masked_where( - particle_index[mu_index, sign_index, shift] < 0, - values, - ) - axis.pcolormesh( - xedges, yedges, values, cmap=cmap, norm=norm, shading="flat" - ) - if np.ptp(field) > 0.0: - axis.contour( - zeta, - theta, - field, - levels=5, - colors="black", - linewidths=0.35, - alpha=0.45, - ) - turning = B_TARGET / lambda_value - if np.min(field) < turning < np.max(field): - axis.contour( - zeta, - theta, - field, - levels=[turning], - colors="#7A3E9D", - linestyles="--", - linewidths=0.8, - ) - _scatter_points( - axis, - maxima, - theta, - zeta, - marker="^", - facecolors="none", - edgecolors="black", - s=18, - linewidths=0.6, - ) - _scatter_points( - axis, - minima, - theta, - zeta, - marker="v", - facecolors="white", - edgecolors="black", - s=18, - linewidths=0.6, - ) - _scatter_points( - axis, - saddles, - theta, - zeta, - marker="x", - c="#7A3E9D", - s=14, - linewidths=0.6, - ) - axis.set_title(rf"$\mu B_0/E={lambda_value:.3f}$, {sign}", fontsize=9) - axis.set_aspect("equal") - axis.set_xticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) - axis.set_yticks((0.0, np.pi, 2.0 * np.pi), ("0", r"$\pi$", r"$2\pi$")) - for axis in axes.flat[2 * nlambda :]: - axis.set_visible(False) - for axis in axes[-1]: - axis.set_xlabel(r"field-period Boozer angle $N_{FP}\zeta$") - for axis in axes[:, 0]: - axis.set_ylabel(r"Boozer poloidal angle $\theta$") - figure.legend( - handles=_legend_handles( - TOPOLOGY_LABELS if classifier == "topology" else JPAR_LABELS - ), - loc="upper center", - ncol=3, - fontsize=9, - frameon=False, - bbox_to_anchor=(0.5, 0.94), - ) - classifier_label = "topology" if classifier == "topology" else "J-parallel" - figure.suptitle( - rf"{label} {classifier_label} classes on $s={surface:g}$, " - rf"lattice shift {shifts[shift]:g}; solid color: class, contours: $|B|$", - y=0.995, - ) - figure.tight_layout(rect=(0.0, 0.0, 1.0, 0.78)) - figure.subplots_adjust(hspace=0.32, wspace=0.12) - out.parent.mkdir(parents=True, exist_ok=True) - figure.savefig(out, dpi=200, facecolor="white") - plt.close(figure) - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--topology", type=Path, required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--label", default="configuration") - root.add_argument("--shift-index", type=int, default=0) - root.add_argument("--classifier", choices=("topology", "jpar"), default="topology") - return root - - -if __name__ == "__main__": - args = parser().parse_args() - plot_surface( - args.topology, - args.out, - args.label, - args.shift_index, - args.classifier, - ) diff --git a/simple_barrier.py b/simple_barrier.py deleted file mode 100644 index ba93c0d..0000000 --- a/simple_barrier.py +++ /dev/null @@ -1,576 +0,0 @@ -"""Barrier-overlap confinement proxy from SIMPLE fast classification. - -Ported from itpplasma/sensopt (benchmarks/cluster/cluster_eval.py, analyze.py). -Fast-classification runs at the birth and barrier surfaces yield the -mu-resolved barrier-breach fraction: the fraction of birth-chaotic trapped -particles whose magnetic moment lands in a mu region that is also chaotic at -the barrier surface. The birth-surface run traces all particles so its loss -curve also supplies an unbiased short-time alpha-loss metric. The barrier -surface run skips passing particles because only trapped classifications enter -the overlap. - -class_parts.dat columns are idx, s, perp_inv, J-parallel, topology, and fractal. -The classifier codes are 0=unclassified, 1=regular/ideal, and -2=stochastic/non-ideal. The classifier proxy uses only the J-parallel and -topology columns. -""" - -from __future__ import annotations - -import hashlib -import os -import shutil -import subprocess -import tempfile -from pathlib import Path - -import numpy as np - -CLASS_COL = {"jpar": 3, "topology": 4} - -A_TARGET = 1.704 -B_TARGET = 5.865 - -CLASSIFY_NAMELIST = """&config - netcdffile = 'wout.nc' - notrace_passing = {notrace_passing} - ntestpart = {n} - trace_time = {ttime} - sbeg = {sbeg}d0 - num_surf = 1 - contr_pp = -1.0d10 - n_e = 2 - n_d = 4 - facE_al = {face} - npoiper = 100 - npoiper2 = 256 - ns_s = 5 - ns_tp = 5 - multharm = 7 - isw_field_type = 2 - integmode = 1 - relerr = 1d-13 - nturns = 8 - tcut = -1d0 - vmec_RZ_scale = {rz} - vmec_B_scale = {b} - class_plot = .True. - fast_class = .True. - swcoll = .False. - deterministic = .True. - ran_seed = {seed} -/ -""" - -DIRECT_NAMELIST = """&config - netcdffile = 'wout.nc' - startmode = 1 - num_surf = 1 - notrace_passing = 0 - ntestpart = {n} - trace_time = {ttime} - sbeg = {sbeg}d0 - contr_pp = -1.0d10 - n_e = 2 - n_d = 4 - facE_al = 1.0d0 - npoiper = 100 - npoiper2 = 256 - ns_s = 5 - ns_tp = 5 - multharm = 7 - isw_field_type = 2 - integmode = 1 - relerr = 1d-13 - nturns = 8 - tcut = -1d0 - vmec_RZ_scale = {rz} - vmec_B_scale = {b} - fast_class = .False. - swcoll = .False. - deterministic = .True. - ran_seed = {seed} -/ -""" - - -def find_simple_x(explicit: str | os.PathLike | None = None) -> Path: - if explicit is not None: - path = Path(explicit) - if not path.exists(): - raise FileNotFoundError(path) - return path - env = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") - if env: - path = Path(env) - if not path.exists(): - raise FileNotFoundError(path) - return path - for candidate in ( - Path.home() / "code" / "SIMPLE" / "build" / "simple.x", - Path.home() / "bin" / "simple.x", - ): - if candidate.exists(): - return candidate - which = shutil.which("simple.x") - if which: - return Path(which) - raise FileNotFoundError( - "Could not locate SIMPLE executable. Set SIMPLE_X/SIMPLE_EXE or pass a path." - ) - - -def file_sha256(path: str | os.PathLike) -> str: - digest = hashlib.sha256() - with Path(path).open("rb") as handle: - for block in iter(lambda: handle.read(1024 * 1024), b""): - digest.update(block) - return digest.hexdigest() - - -def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: - """(vmec_RZ_scale, vmec_B_scale) putting this wout at the ARIES-CS point.""" - from scipy.io import netcdf_file - - with netcdf_file(str(wout_path), "r", mmap=False) as d: - a = float(d.variables["Aminor_p"][()]) - b = float(d.variables["volavgB"][()]) - return A_TARGET / a, B_TARGET / abs(b) - - -def loss_windows( - lost_times: np.ndarray, - *, - prompt_time: float = 1.0e-3, - final_time: float, -) -> dict[str, float | int]: - times = np.asarray(lost_times, dtype=float) - if times.ndim != 1 or times.size == 0: - raise ValueError("lost_times must be a nonempty one-dimensional array") - if not 0.0 < prompt_time < final_time: - raise ValueError("loss windows require 0 < prompt_time < final_time") - prompt = (times > 0.0) & (times <= prompt_time) - late = (times > prompt_time) & (times < final_time) - total = prompt | late - n = times.size - return { - "particles": int(n), - "prompt_count": int(prompt.sum()), - "late_count": int(late.sum()), - "total_count": int(total.sum()), - "prompt_loss": float(prompt.mean()), - "late_loss": float(late.mean()), - "total_loss": float(total.mean()), - } - - -def direct_loss_metrics( - wout_path: str | os.PathLike, - *, - ntestpart: int, - expected_simple_sha256: str, - trace_time: float = 3.0e-1, - prompt_time: float = 1.0e-3, - sbeg: float = 0.3, - seed: int = 12345, - simple_executable: str | os.PathLike | None = None, - keep_workdir: bool = False, - timeout_s: float = 86400.0, -) -> dict[str, float | int | str]: - if ntestpart <= 0: - raise ValueError("ntestpart must be positive") - if trace_time <= prompt_time: - raise ValueError("direct trace_time must exceed prompt_time") - simple_x = find_simple_x(simple_executable) - binary_hash = file_sha256(simple_x) - if binary_hash != expected_simple_sha256: - raise ValueError( - f"unexpected SIMPLE executable hash {binary_hash}; " - f"expected {expected_simple_sha256}" - ) - rz_scale, b_scale = reactor_scale(wout_path) - base = Path(tempfile.mkdtemp(prefix="direct_loss_")) - try: - shutil.copyfile(wout_path, base / "wout.nc") - (base / "simple.in").write_text( - DIRECT_NAMELIST.format( - n=int(ntestpart), - ttime=_fortran_d(trace_time), - sbeg=_fortran_d(sbeg), - rz=_fortran_d(rz_scale), - b=_fortran_d(b_scale), - seed=int(seed), - ) - ) - log_path = base / "simple_stdout.txt" - with log_path.open("w") as log: - completed = subprocess.run( - [str(simple_x)], - cwd=str(base), - stdout=log, - stderr=subprocess.STDOUT, - text=True, - timeout=timeout_s, - check=False, - ) - if completed.returncode != 0: - raise RuntimeError( - f"SIMPLE failed with exit code {completed.returncode}, " - f"see {base / 'simple_stdout.txt'}" - ) - particle_path = base / "times_lost.dat" - if not particle_path.exists(): - raise FileNotFoundError(particle_path) - curve_path = base / "confined_fraction.dat" - if not curve_path.exists(): - raise FileNotFoundError(curve_path) - particles = np.loadtxt(particle_path, ndmin=2) - curve = np.loadtxt(curve_path, ndmin=2) - if particles.shape[0] != ntestpart or particles.shape[1] < 2: - raise ValueError(f"unexpected times_lost.dat shape {particles.shape}") - if curve.shape[0] == 0 or curve.shape[1] < 3: - raise ValueError(f"unexpected confined_fraction.dat shape {curve.shape}") - expected_ids = np.arange(1, ntestpart + 1) - if not np.array_equal(particles[:, 0].astype(int), expected_ids): - raise ValueError("times_lost.dat particle indices are not sequential") - trace_endpoint = float(curve[-1, 0]) - if not np.isclose(trace_endpoint, trace_time, rtol=0.0, atol=1.0e-12): - raise ValueError( - f"SIMPLE trace endpoint {trace_endpoint} differs from {trace_time}" - ) - metrics = loss_windows( - particles[:, 1], prompt_time=prompt_time, final_time=trace_endpoint - ) - curve_loss_count = int( - round( - (1.0 - float(curve[-1, 1]) - float(curve[-1, 2])) - * ntestpart - ) - ) - if metrics["total_count"] != curve_loss_count: - raise ValueError("particle loss count disagrees with confinement curve") - metrics.update( - { - "vmec_RZ_scale": float(rz_scale), - "vmec_B_scale": float(b_scale), - "facE_al": 1.0, - "simple_sha256": binary_hash, - "wout_sha256": file_sha256(wout_path), - "seed": int(seed), - "trace_endpoint": trace_endpoint, - "workdir": str(base) if keep_workdir else "", - } - ) - return metrics - finally: - if not keep_workdir: - shutil.rmtree(base, ignore_errors=True) - - -def load_classification(run: Path, col: int) -> tuple[np.ndarray, np.ndarray, np.ndarray]: - cp = np.loadtxt(run / "class_parts.dat", ndmin=2) - particles = np.loadtxt(run / "times_lost.dat", ndmin=2) - if cp.shape[0] != particles.shape[0]: - raise ValueError(f"classification particle count mismatch in {run}") - if not np.array_equal(cp[:, 0].astype(int), particles[:, 0].astype(int)): - raise ValueError(f"classification particle indices mismatch in {run}") - return cp[:, 2], cp[:, col].astype(int), particles[:, 2] >= 0.0 - - -def chaotic_fraction(run: Path, col: int = 4) -> tuple[float, float, int]: - """Return (chaotic_trapped, chaotic_all, n_trapped).""" - _, topo, trapped = load_classification(run, col) - n_tr = int(trapped.sum()) - chaotic_trapped = float((topo[trapped] == 2).sum() / n_tr) if n_tr else float("nan") - return chaotic_trapped, float((topo == 2).mean()), n_tr - - -def classification_loss_metrics( - run: Path, *, prompt_time: float = 1.0e-3 -) -> dict[str, float | int]: - particles = np.loadtxt(run / "times_lost.dat", ndmin=2) - curve = np.loadtxt(run / "confined_fraction.dat", ndmin=2) - if particles.shape[1] < 2 or curve.shape[0] == 0 or curve.shape[1] < 3: - raise ValueError(f"invalid classification loss output in {run}") - endpoint = float(curve[-1, 0]) - metrics = loss_windows( - particles[:, 1], prompt_time=prompt_time, final_time=endpoint - ) - curve_loss_count = int( - round((1.0 - float(curve[-1, 1]) - float(curve[-1, 2])) * len(particles)) - ) - if metrics["total_count"] != curve_loss_count: - raise ValueError("classification loss count disagrees with curve") - return {**metrics, "trace_endpoint": endpoint} - - -def composite_proxy( - barrier: float, - short_loss: float, - *, - short_weight: float, - short_limit: float | None = None, - excess_penalty: float = 100.0, -) -> float: - values = np.asarray([barrier, short_loss, short_weight, excess_penalty]) - if not np.all(np.isfinite(values)): - raise ValueError("composite proxy inputs must be finite") - if barrier < 0.0 or not 0.0 <= short_loss <= 1.0: - raise ValueError("composite proxy metrics are outside their ranges") - if short_weight < 0.0 or excess_penalty < 0.0: - raise ValueError("composite proxy weights must be nonnegative") - objective = barrier + short_weight * short_loss - if short_limit is not None: - if not np.isfinite(short_limit) or not 0.0 <= short_limit <= 1.0: - raise ValueError("short loss limit must be in [0,1]") - objective += excess_penalty * max(0.0, short_loss - short_limit) ** 2 - return float(objective) - - -def barrier_overlap(inner: Path, outer: Path, nbins: int = 16, col: int = 4) -> float: - """mu-resolved barrier-breach fraction (lower is better). - - The fraction of birth-surface particles that are chaotic at birth AND land - in a magnetic-moment region that is also chaotic at the barrier surface. - mu is class_parts column 2 (conserved along the orbit, so comparable across - surfaces); bins are taken on the mu range common to both surfaces. - """ - mu_i, topo_i, tr_i = load_classification(inner, col) - mu_o, topo_o, tr_o = load_classification(outer, col) - return barrier_overlap_samples(mu_i, topo_i, tr_i, mu_o, topo_o, tr_o, nbins) - - -def barrier_overlap_samples( - mu_i: np.ndarray, - topo_i: np.ndarray, - tr_i: np.ndarray, - mu_o: np.ndarray, - topo_o: np.ndarray, - tr_o: np.ndarray, - nbins: int = 16, -) -> float: - if nbins <= 0: - raise ValueError("nbins must be positive") - if tr_i.sum() == 0 or tr_o.sum() == 0: - return float("nan") - lo = max(mu_i[tr_i].min(), mu_o[tr_o].min()) - hi = min(mu_i[tr_i].max(), mu_o[tr_o].max()) - edges = np.linspace(lo, hi, nbins + 1) - n_inner = int(tr_i.sum()) - m = 0.0 - for index, (a, b) in enumerate(zip(edges[:-1], edges[1:])): - upper_i = mu_i <= b if index == nbins - 1 else mu_i < b - upper_o = mu_o <= b if index == nbins - 1 else mu_o < b - ii = tr_i & (mu_i >= a) & upper_i - oo = tr_o & (mu_o >= a) & upper_o - if ii.sum() == 0 or oo.sum() == 0: - continue - p_birth_chaotic = (topo_i[ii] == 2).sum() / n_inner - f_barrier_breach = (topo_o[oo] == 2).sum() / oo.sum() - m += p_birth_chaotic * f_barrier_breach - return float(m) - - -def paired_barrier_bootstrap( - reference_inner: Path, - reference_outer: Path, - candidate_inner: Path, - candidate_outer: Path, - *, - nbins: int = 16, - col: int = 4, - replicates: int = 1000, - seed: int = 20260712, -) -> dict[str, float | int]: - if replicates < 2: - raise ValueError("replicates must be at least two") - _require_paired_particle_ids(reference_inner, candidate_inner) - _require_paired_particle_ids(reference_outer, candidate_outer) - reference = ( - load_classification(reference_inner, col), - load_classification(reference_outer, col), - ) - candidate = ( - load_classification(candidate_inner, col), - load_classification(candidate_outer, col), - ) - for ref, cand in zip(reference, candidate, strict=True): - if any(a.shape != b.shape for a, b in zip(ref, cand, strict=True)): - raise ValueError("paired classification arrays have different shapes") - point_reference = barrier_overlap_samples(*reference[0], *reference[1], nbins) - point_candidate = barrier_overlap_samples(*candidate[0], *candidate[1], nbins) - generator = np.random.default_rng(seed) - changes = [] - n_inner = len(reference[0][0]) - n_outer = len(reference[1][0]) - for _ in range(replicates): - inner_index = generator.integers(0, n_inner, size=n_inner) - outer_index = generator.integers(0, n_outer, size=n_outer) - ref_value = barrier_overlap_samples( - *(array[inner_index] for array in reference[0]), - *(array[outer_index] for array in reference[1]), - nbins, - ) - candidate_value = barrier_overlap_samples( - *(array[inner_index] for array in candidate[0]), - *(array[outer_index] for array in candidate[1]), - nbins, - ) - change = candidate_value - ref_value - if np.isfinite(change): - changes.append(change) - if len(changes) < 2: - raise ValueError("paired bootstrap produced fewer than two finite replicates") - return { - "reference": point_reference, - "candidate": point_candidate, - "change": point_candidate - point_reference, - "paired_standard_error": float(np.std(changes, ddof=1)), - "finite_replicates": len(changes), - "requested_replicates": replicates, - "bootstrap_seed": seed, - "bins": nbins, - "classifier_column": col, - } - - -def _require_paired_particle_ids(reference: Path, candidate: Path) -> None: - for name in ("class_parts.dat", "times_lost.dat"): - reference_ids = np.loadtxt(reference / name, ndmin=2)[:, 0].astype(int) - candidate_ids = np.loadtxt(candidate / name, ndmin=2)[:, 0].astype(int) - if not np.array_equal(reference_ids, candidate_ids): - raise ValueError(f"paired {name} particle IDs differ") - - -def _fortran_d(value: float) -> str: - return f"{float(value):.16g}".replace("e", "d").replace("E", "d") - - -def run_classification( - wout_path: str | os.PathLike, - *, - sbeg: float, - ntestpart: int, - rz_scale: float, - b_scale: float, - facE_al: float = 1.0, - trace_time: float = 2.0e-2, - seed: int = 12345, - notrace_passing: bool = True, - workdir: Path, - simple_executable: str | os.PathLike | None = None, - timeout_s: float = 3600.0, -) -> Path: - simple_x = find_simple_x(simple_executable) - workdir.mkdir(parents=True, exist_ok=True) - shutil.copyfile(wout_path, workdir / "wout.nc") - (workdir / "simple.in").write_text( - CLASSIFY_NAMELIST.format( - n=int(ntestpart), - notrace_passing=int(notrace_passing), - ttime=_fortran_d(trace_time), - sbeg=sbeg, - face=_fortran_d(facE_al), - rz=_fortran_d(rz_scale), - b=_fortran_d(b_scale), - seed=int(seed), - ) - ) - completed = subprocess.run( - [str(simple_x)], - cwd=str(workdir), - stdout=subprocess.PIPE, - stderr=subprocess.STDOUT, - text=True, - timeout=timeout_s, - check=False, - ) - (workdir / "simple_stdout.txt").write_text(completed.stdout) - if completed.returncode != 0: - raise RuntimeError( - f"SIMPLE failed with exit code {completed.returncode}, " - f"see {workdir / 'simple_stdout.txt'}" - ) - if not (workdir / "class_parts.dat").exists(): - raise FileNotFoundError(workdir / "class_parts.dat") - return workdir - - -def barrier_metrics( - wout_path: str | os.PathLike, - *, - s_inner: float = 0.3, - s_outer: float = 0.6, - ntestpart: int = 3000, - rz_scale: float, - b_scale: float, - facE_al: float = 1.0, - trace_time: float = 2.0e-2, - seed: int = 12345, - classifier: str = "topology", - overlap_bins: int = 16, - simple_executable: str | os.PathLike | None = None, - keep_workdir: bool = False, - timeout_s: float = 3600.0, -) -> dict: - if classifier not in CLASS_COL: - raise ValueError(f"unknown classifier {classifier}") - base = Path(tempfile.mkdtemp(prefix="barrier_")) - try: - runs = {} - for label, sbeg in (("inner", s_inner), ("outer", s_outer)): - runs[label] = run_classification( - wout_path, - sbeg=sbeg, - ntestpart=ntestpart, - rz_scale=rz_scale, - b_scale=b_scale, - facE_al=facE_al, - trace_time=trace_time, - seed=seed, - notrace_passing=label == "outer", - workdir=base / label, - simple_executable=simple_executable, - timeout_s=timeout_s, - ) - classifier_metrics = {} - for name, col in CLASS_COL.items(): - overlap = barrier_overlap( - runs["inner"], runs["outer"], nbins=overlap_bins, col=col - ) - chaotic_in, _, n_trapped_in = chaotic_fraction(runs["inner"], col=col) - chaotic_out, _, n_trapped_out = chaotic_fraction(runs["outer"], col=col) - classifier_metrics.update( - { - f"barrier_overlap_{name}": overlap, - f"chaotic_trapped_inner_{name}": chaotic_in, - f"chaotic_trapped_outer_{name}": chaotic_out, - f"n_trapped_inner_{name}": n_trapped_in, - f"n_trapped_outer_{name}": n_trapped_out, - } - ) - short_loss = classification_loss_metrics(runs["inner"]) - selected = { - "barrier_overlap": classifier_metrics[f"barrier_overlap_{classifier}"], - "chaotic_trapped_inner": classifier_metrics[ - f"chaotic_trapped_inner_{classifier}" - ], - "chaotic_trapped_outer": classifier_metrics[ - f"chaotic_trapped_outer_{classifier}" - ], - "n_trapped_inner": classifier_metrics[f"n_trapped_inner_{classifier}"], - "n_trapped_outer": classifier_metrics[f"n_trapped_outer_{classifier}"], - "prompt_loss_inner": short_loss["prompt_loss"], - "short_loss_inner": short_loss["total_loss"], - "short_loss_count_inner": short_loss["total_count"], - "classification_trace_endpoint": short_loss["trace_endpoint"], - "proxy_loss_inner": short_loss["total_loss"], - "vmec_RZ_scale": float(rz_scale), - "vmec_B_scale": float(b_scale), - "facE_al": float(facE_al), - "workdir": str(base) if keep_workdir else "", - } - return {**classifier_metrics, **selected} - finally: - if not keep_workdir: - shutil.rmtree(base, ignore_errors=True) diff --git a/simple_direct.py b/simple_direct.py new file mode 100644 index 0000000..2b9c2b9 --- /dev/null +++ b/simple_direct.py @@ -0,0 +1,208 @@ +"""Pinned direct SIMPLE loss evaluation for the optimizer.""" + +from __future__ import annotations + +import hashlib +import os +import shutil +import subprocess +import tempfile +from pathlib import Path + +import numpy as np + +A_TARGET = 1.704 +B_TARGET = 5.865 + +DIRECT_NAMELIST = """&config + netcdffile = 'wout.nc' + startmode = 1 + num_surf = 1 + notrace_passing = 0 + ntestpart = {n} + trace_time = {ttime} + sbeg = {sbeg}d0 + contr_pp = -1.0d10 + n_e = 2 + n_d = 4 + facE_al = 1.0d0 + npoiper = 100 + npoiper2 = 256 + ns_s = 5 + ns_tp = 5 + multharm = 7 + isw_field_type = 2 + integmode = 1 + relerr = 1d-13 + nturns = 8 + tcut = -1d0 + vmec_RZ_scale = {rz} + vmec_B_scale = {b} + fast_class = .False. + swcoll = .False. + deterministic = .True. + ran_seed = {seed} +/ +""" + + +def find_simple_x(explicit: str | os.PathLike | None = None) -> Path: + if explicit is not None: + path = Path(explicit) + if not path.exists(): + raise FileNotFoundError(path) + return path + environment = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") + if environment: + path = Path(environment) + if not path.exists(): + raise FileNotFoundError(path) + return path + for candidate in ( + Path.home() / "code" / "SIMPLE" / "build" / "simple.x", + Path.home() / "bin" / "simple.x", + ): + if candidate.exists(): + return candidate + installed = shutil.which("simple.x") + if installed: + return Path(installed) + raise FileNotFoundError("Could not locate SIMPLE executable") + + +def file_sha256(path: str | os.PathLike) -> str: + digest = hashlib.sha256() + with Path(path).open("rb") as handle: + for block in iter(lambda: handle.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: + """Return scales that put a VMEC equilibrium at the ARIES-CS point.""" + from scipy.io import netcdf_file + + with netcdf_file(str(wout_path), "r", mmap=False) as dataset: + minor_radius = float(dataset.variables["Aminor_p"][()]) + mean_field = float(dataset.variables["volavgB"][()]) + return A_TARGET / minor_radius, B_TARGET / abs(mean_field) + + +def loss_windows( + lost_times: np.ndarray, + *, + prompt_time: float, + final_time: float, +) -> dict[str, float | int]: + times = np.asarray(lost_times, dtype=float) + if times.ndim != 1 or times.size == 0: + raise ValueError("lost_times must be a nonempty vector") + if not 0.0 < prompt_time < final_time: + raise ValueError("loss windows require 0 < prompt < final") + prompt = (times > 0.0) & (times <= prompt_time) + late = (times > prompt_time) & (times < final_time) + total = prompt | late + particles = times.size + return { + "particles": int(particles), + "prompt_count": int(prompt.sum()), + "late_count": int(late.sum()), + "total_count": int(total.sum()), + "prompt_loss": float(prompt.mean()), + "late_loss": float(late.mean()), + "total_loss": float(total.mean()), + } + + +def direct_loss_metrics( + wout_path: str | os.PathLike, + *, + ntestpart: int, + expected_simple_sha256: str, + trace_time: float, + prompt_time: float, + sbeg: float, + seed: int, + simple_executable: str | os.PathLike | None = None, + keep_workdir: bool = False, + timeout_s: float = 900.0, +) -> dict[str, float | int | str]: + if ntestpart <= 0 or not 0.0 < sbeg < 1.0: + raise ValueError("particle count and birth surface are invalid") + if trace_time <= prompt_time: + raise ValueError("trace time must exceed prompt time") + simple_x = find_simple_x(simple_executable) + binary_hash = file_sha256(simple_x) + if binary_hash != expected_simple_sha256: + raise ValueError("unexpected SIMPLE executable hash") + rz_scale, b_scale = reactor_scale(wout_path) + workdir = Path(tempfile.mkdtemp(prefix="direct_loss_")) + try: + shutil.copyfile(wout_path, workdir / "wout.nc") + (workdir / "simple.in").write_text( + DIRECT_NAMELIST.format( + n=int(ntestpart), + ttime=_fortran_d(trace_time), + sbeg=_fortran_d(sbeg), + rz=_fortran_d(rz_scale), + b=_fortran_d(b_scale), + seed=int(seed), + ) + ) + log_path = workdir / "simple_stdout.txt" + with log_path.open("w") as log: + completed = subprocess.run( + [str(simple_x)], + cwd=str(workdir), + stdout=log, + stderr=subprocess.STDOUT, + text=True, + timeout=timeout_s, + check=False, + ) + if completed.returncode != 0: + raise RuntimeError( + f"SIMPLE failed with exit code {completed.returncode}; see {log_path}" + ) + particle_path = workdir / "times_lost.dat" + curve_path = workdir / "confined_fraction.dat" + particles = np.loadtxt(particle_path, ndmin=2) + curve = np.loadtxt(curve_path, ndmin=2) + if particles.shape[0] != ntestpart or particles.shape[1] < 2: + raise ValueError(f"unexpected times_lost shape {particles.shape}") + if curve.shape[0] == 0 or curve.shape[1] < 3: + raise ValueError(f"unexpected confined_fraction shape {curve.shape}") + expected_ids = np.arange(1, ntestpart + 1) + if not np.array_equal(particles[:, 0].astype(int), expected_ids): + raise ValueError("particle indices are not sequential") + trace_endpoint = float(curve[-1, 0]) + if not np.isclose(trace_endpoint, trace_time, rtol=0.0, atol=1.0e-12): + raise ValueError("SIMPLE trace endpoint differs from the contract") + metrics = loss_windows( + particles[:, 1], prompt_time=prompt_time, final_time=trace_endpoint + ) + curve_loss_count = int( + round((1.0 - float(curve[-1, 1]) - float(curve[-1, 2])) * ntestpart) + ) + if metrics["total_count"] != curve_loss_count: + raise ValueError("particle losses disagree with the confinement curve") + metrics.update( + { + "vmec_RZ_scale": float(rz_scale), + "vmec_B_scale": float(b_scale), + "facE_al": 1.0, + "simple_sha256": binary_hash, + "wout_sha256": file_sha256(wout_path), + "seed": int(seed), + "trace_endpoint": trace_endpoint, + "workdir": str(workdir) if keep_workdir else "", + } + ) + return metrics + finally: + if not keep_workdir: + shutil.rmtree(workdir, ignore_errors=True) + + +def _fortran_d(value: float) -> str: + return f"{float(value):.16g}".replace("e", "d").replace("E", "d") diff --git a/spatial_atlas.py b/spatial_atlas.py deleted file mode 100644 index 3a46427..0000000 --- a/spatial_atlas.py +++ /dev/null @@ -1,222 +0,0 @@ -from __future__ import annotations - -from dataclasses import dataclass -from pathlib import Path - -import numpy as np - -from spatial_barrier import ( - SpatialBarrierResult, - radial_band_features, - spatial_barrier_score, -) - - -@dataclass(frozen=True) -class SpatialAtlasResult: - score: float - aliasing_half_range: float - shift_scores: np.ndarray - shift_worst_channels: np.ndarray - surfaces: np.ndarray - refinement_interval: tuple[float, float] | None - refinement_changes: np.ndarray - risk: np.ndarray - shift_nonideal_volumes: np.ndarray - shift_escape_volumes: np.ndarray - shift_minimum_separator_widths: np.ndarray - shift_mean_separator_widths: np.ndarray - shift_open_channel_fractions: np.ndarray - - -def _matching(reference: np.ndarray, candidate: np.ndarray, name: str) -> None: - if reference.shape != candidate.shape or not np.allclose( - reference, candidate, rtol=0.0, atol=1.0e-12 - ): - raise ValueError(f"atlas files have inconsistent {name}") - - -def _load_record(path: Path) -> dict[str, np.ndarray]: - record = dict(np.load(path)) - if "jpar" in record: - return record - classes = np.loadtxt(path.parent / "class_parts.dat", ndmin=2) - particle_index = record["particle_index"] - selected = particle_index >= 0 - indices = particle_index[selected] - if classes.shape[1] < 4 or np.max(indices, initial=-1) >= len(classes): - raise ValueError("class_parts.dat cannot supply the J-parallel classifier") - jpar = np.zeros(particle_index.shape, dtype=np.int8) - jpar[selected] = classes[indices, 3].astype(np.int8) - record["jpar"] = jpar - return record - - -def load_spatial_atlas(paths: list[Path]) -> dict[str, np.ndarray]: - if not paths: - raise ValueError("at least one topology file is required") - records = [_load_record(path) for path in paths] - records.sort(key=lambda item: float(item["surface"])) - for name in ("lambda_values", "shifts", "signs"): - reference = records[0][name] - for record in records[1:]: - _matching(reference, record[name], name) - for name in ("simple_sha256", "wout_sha256", "trace_time"): - reference = str(records[0][name]) - if any(str(record[name]) != reference for record in records[1:]): - raise ValueError(f"atlas files have inconsistent {name}") - topology = np.stack([item["topology"] for item in records]) - jpar = np.stack([item["jpar"] for item in records]) - particle_index = np.stack([item["particle_index"] for item in records]) - weights = np.stack([item["weights"] for item in records]) - if topology.shape != particle_index.shape or jpar.shape != topology.shape: - raise ValueError("classifier and particle-index shapes differ") - expected_weights = (topology.shape[0], topology.shape[3], *topology.shape[-2:]) - if weights.shape != expected_weights: - raise ValueError("atlas angular weights differ from classifier grids") - return { - "lambda_values": records[0]["lambda_values"], - "particle_index": particle_index, - "shifts": records[0]["shifts"], - "signs": records[0]["signs"], - "surfaces": np.array([float(item["surface"]) for item in records]), - "topology": topology, - "jpar": jpar, - "weights": weights, - "simple_sha256": records[0]["simple_sha256"], - "wout_sha256": records[0]["wout_sha256"], - "trace_time": records[0]["trace_time"], - } - - -def fixed_shell_nonideal_volumes( - atlas: dict[str, np.ndarray], - classifier: str, - inner: float, - outer: float, -) -> np.ndarray: - if classifier not in ("topology", "jpar"): - raise ValueError("classifier must be topology or jpar") - if not 0.0 < inner < outer < 1.0: - raise ValueError("shell bounds must satisfy 0 < inner < outer < 1") - surfaces = np.asarray(atlas["surfaces"], dtype=float) - selected = (surfaces >= inner - 1.0e-12) & (surfaces <= outer + 1.0e-12) - radial = surfaces[selected] - if ( - len(radial) < 2 - or not np.isclose(radial[0], inner, rtol=0.0, atol=1.0e-12) - or not np.isclose(radial[-1], outer, rtol=0.0, atol=1.0e-12) - ): - raise ValueError("atlas does not contain both fixed shell boundaries") - values = atlas[classifier][selected] - weights = atlas["weights"][selected, None, None] - numerator = np.sum(weights * (values == 2), axis=(-2, -1)) - denominator = np.sum(weights, axis=(-2, -1)) - fractions = np.divide( - numerator, - denominator, - out=np.zeros_like(numerator, dtype=float), - where=denominator > 0.0, - ) - integrated = np.trapezoid(fractions, radial, axis=0) / (outer - inner) - return np.mean(integrated, axis=(0, 1)) - - -def _refinement_changes(risk: np.ndarray, weights: np.ndarray) -> np.ndarray: - mean_risk = np.mean(risk, axis=(1, 2)) - changes = np.zeros(risk.shape[0] - 1) - for surface in range(len(changes)): - interval_weights = 0.5 * (weights[surface] + weights[surface + 1]) - difference = np.abs(mean_risk[surface + 1] - mean_risk[surface]) - changes[surface] = float(np.sum(interval_weights * difference)) - return changes - - -def _radial_band_summary( - topology: np.ndarray, weights: np.ndarray, surfaces: np.ndarray -) -> tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray]: - shape = topology.shape[1:4] - nonideal_volume = np.zeros(shape) - escape_volume = np.zeros(shape) - separator_width = np.zeros(shape) - for mu_index in range(shape[0]): - for sign_index in range(shape[1]): - for shift_index in range(shape[2]): - result = radial_band_features( - topology[:, mu_index, sign_index, shift_index] == 2, - weights[:, shift_index], - surfaces, - ideal=topology[:, mu_index, sign_index, shift_index] == 1, - ) - nonideal_volume[mu_index, sign_index, shift_index] = ( - result.nonideal_volume - ) - escape_volume[mu_index, sign_index, shift_index] = result.escape_volume - separator_width[mu_index, sign_index, shift_index] = ( - result.minimum_separator_width - ) - return ( - np.mean(nonideal_volume, axis=(0, 1)), - np.mean(escape_volume, axis=(0, 1)), - np.min(separator_width, axis=(0, 1)), - np.mean(separator_width, axis=(0, 1)), - np.mean(separator_width <= 1.0e-14, axis=(0, 1)), - ) - - -def score_spatial_atlas( - atlas: dict[str, np.ndarray], sigma_cells: float = 1.0, classifier: str = "topology" -) -> SpatialAtlasResult: - if classifier not in ("topology", "jpar"): - raise ValueError("classifier must be topology or jpar") - topology = atlas[classifier] - weights = atlas["weights"] - surfaces = atlas["surfaces"] - if topology.ndim != 6: - raise ValueError( - "atlas topology must have shape (surface, mu, sign, shift, theta, zeta)" - ) - shift_results: list[SpatialBarrierResult] = [] - for shift in range(topology.shape[3]): - shift_topology = topology[:, :, :, shift] - shift_results.append( - spatial_barrier_score( - shift_topology, - shift_topology > 0, - weights[:, shift], - np.ones(topology.shape[1:3]), - sigma_cells=sigma_cells, - ) - ) - scores = np.array([item.score for item in shift_results]) - worst = np.array([item.worst_channel for item in shift_results]) - risk = np.stack([item.risk for item in shift_results], axis=3) - mean_risk = np.mean(risk, axis=3) - mean_weights = np.mean(weights, axis=1) - changes = _refinement_changes(mean_risk, mean_weights) - ( - nonideal_volume, - escape_volume, - minimum_separator_width, - mean_separator_width, - open_channel_fraction, - ) = _radial_band_summary(topology, weights, surfaces) - interval = None - if len(changes): - index = int(np.argmax(changes)) - interval = (float(surfaces[index]), float(surfaces[index + 1])) - return SpatialAtlasResult( - score=float(np.mean(scores)), - aliasing_half_range=float(0.5 * np.ptp(scores)), - shift_scores=scores, - shift_worst_channels=worst, - surfaces=surfaces, - refinement_interval=interval, - refinement_changes=changes, - risk=risk, - shift_nonideal_volumes=nonideal_volume, - shift_escape_volumes=escape_volume, - shift_minimum_separator_widths=minimum_separator_width, - shift_mean_separator_widths=mean_separator_width, - shift_open_channel_fractions=open_channel_fraction, - ) diff --git a/spatial_barrier.py b/spatial_barrier.py deleted file mode 100644 index 82a57cb..0000000 --- a/spatial_barrier.py +++ /dev/null @@ -1,309 +0,0 @@ -from __future__ import annotations - -from dataclasses import dataclass - -import numpy as np -from scipy.ndimage import gaussian_filter, label - - -@dataclass(frozen=True) -class SpatialBarrierResult: - score: float - worst_channel: float - channel_scores: np.ndarray - risk: np.ndarray - - -@dataclass(frozen=True) -class RadialBandResult: - nonideal_volume: float - escape_volume: float - minimum_separator_width: float - normalized_separator_width: float - - -def periodic_kernel_risk( - nonideal: np.ndarray, - valid: np.ndarray, - weights: np.ndarray, - sigma_cells: float = 1.0, -) -> np.ndarray: - nonideal = np.asarray(nonideal, dtype=bool) - valid = np.asarray(valid, dtype=bool) - weights = np.broadcast_to(np.asarray(weights, dtype=float), nonideal.shape) - if nonideal.shape != valid.shape or nonideal.ndim < 2: - raise ValueError("nonideal and valid must have equal shapes with angular axes") - if sigma_cells <= 0.0 or np.any(weights < 0.0): - raise ValueError("sigma and weights must be nonnegative") - support = valid * weights - axes = tuple(range(nonideal.ndim - 2, nonideal.ndim)) - sigma = tuple( - 0.0 if axis not in axes else sigma_cells for axis in range(nonideal.ndim) - ) - numerator = gaussian_filter(nonideal * support, sigma=sigma, mode="wrap") - denominator = gaussian_filter(support, sigma=sigma, mode="wrap") - return np.divide( - numerator, - denominator, - out=np.zeros_like(numerator, dtype=float), - where=denominator > 0.0, - ) - - -def periodic_components(mask: np.ndarray) -> tuple[np.ndarray, int]: - mask = np.asarray(mask, dtype=bool) - if mask.ndim != 2: - raise ValueError("component mask must be two-dimensional") - labels, count = label(mask) - parent = np.arange(count + 1) - - def root(item: int) -> int: - while parent[item] != item: - parent[item] = parent[parent[item]] - item = parent[item] - return item - - def join(left: int, right: int) -> None: - if left and right: - parent[root(right)] = root(left) - - for column in range(mask.shape[1]): - join(int(labels[0, column]), int(labels[-1, column])) - for row in range(mask.shape[0]): - join(int(labels[row, 0]), int(labels[row, -1])) - roots = sorted({root(item) for item in range(1, count + 1)}) - remap = {item: index + 1 for index, item in enumerate(roots)} - output = np.zeros_like(labels) - for item in range(1, count + 1): - output[labels == item] = remap[root(item)] - return output, len(roots) - - -def periodic_volume_components(mask: np.ndarray) -> tuple[np.ndarray, int]: - mask = np.asarray(mask, dtype=bool) - if mask.ndim != 3: - raise ValueError("volume component mask must be three-dimensional") - labels, count = label(mask) - parent = np.arange(count + 1) - - def root(item: int) -> int: - while parent[item] != item: - parent[item] = parent[parent[item]] - item = parent[item] - return item - - def join(left: int, right: int) -> None: - if left and right: - parent[root(right)] = root(left) - - for surface in range(mask.shape[0]): - for column in range(mask.shape[2]): - join(int(labels[surface, 0, column]), int(labels[surface, -1, column])) - for row in range(mask.shape[1]): - join(int(labels[surface, row, 0]), int(labels[surface, row, -1])) - roots = sorted({root(item) for item in range(1, count + 1)}) - remap = {item: index + 1 for index, item in enumerate(roots)} - output = np.zeros_like(labels) - for item in range(1, count + 1): - output[labels == item] = remap[root(item)] - return output, len(roots) - - -def radial_cell_widths(surfaces: np.ndarray) -> np.ndarray: - surfaces = np.asarray(surfaces, dtype=float) - if surfaces.ndim != 1 or len(surfaces) < 2: - raise ValueError("radial bands require at least two surfaces") - intervals = np.diff(surfaces) - if not np.all(np.isfinite(surfaces)) or np.any(intervals <= 0.0): - raise ValueError("radial surfaces must be finite and strictly increasing") - widths = np.empty_like(surfaces) - widths[0] = 0.5 * intervals[0] - widths[-1] = 0.5 * intervals[-1] - widths[1:-1] = 0.5 * (intervals[:-1] + intervals[1:]) - return widths - - -def _spread_nonideal_cost(cost: np.ndarray, nonideal: np.ndarray) -> np.ndarray: - components, count = periodic_components(nonideal) - output = cost.copy() - for item in range(1, count + 1): - selected = components == item - output[selected] = np.min(cost[selected]) - return output - - -def minimum_radial_separator_width( - nonideal: np.ndarray, - surfaces: np.ndarray, - ideal: np.ndarray | None = None, -) -> float: - nonideal = np.asarray(nonideal, dtype=bool) - ideal = ~nonideal if ideal is None else np.asarray(ideal, dtype=bool) - widths = radial_cell_widths(surfaces) - if ( - nonideal.ndim != 3 - or nonideal.shape[0] != len(widths) - or ideal.shape != nonideal.shape - or np.any(nonideal & ideal) - ): - raise ValueError("radial mask must have shape (surface, theta, zeta)") - cost = np.where(nonideal[0], 0.0, np.where(ideal[0], widths[0], np.inf)) - cost = _spread_nonideal_cost(cost, nonideal[0]) - for index in range(1, len(widths)): - layer = np.where( - nonideal[index], 0.0, np.where(ideal[index], widths[index], np.inf) - ) - cost = cost + layer - cost = _spread_nonideal_cost(cost, nonideal[index]) - minimum = float(np.min(cost)) - return minimum if np.isfinite(minimum) else 0.0 - - -def radial_band_features( - nonideal: np.ndarray, - angular_weights: np.ndarray, - surfaces: np.ndarray, - ideal: np.ndarray | None = None, -) -> RadialBandResult: - nonideal = np.asarray(nonideal, dtype=bool) - weights = np.asarray(angular_weights, dtype=float) - widths = radial_cell_widths(surfaces) - if nonideal.ndim != 3 or weights.shape != nonideal.shape: - raise ValueError("band arrays must have shape (surface, theta, zeta)") - if nonideal.shape[0] != len(widths) or np.any(weights < 0.0): - raise ValueError("band arrays and radial surfaces differ") - totals = np.sum(weights, axis=(1, 2)) - if np.any(totals <= 0.0): - raise ValueError("every radial surface needs positive angular weight") - normalized = weights / totals[:, None, None] - radial_range = float(np.sum(widths)) - volume = float(np.sum(widths[:, None, None] * normalized * nonideal)) - components, count = periodic_volume_components(nonideal) - escape = np.zeros_like(nonideal) - for item in range(1, count + 1): - selected = components == item - if np.any(selected[0]) and np.any(selected[-1]): - escape |= selected - escape_volume = float(np.sum(widths[:, None, None] * normalized * escape)) - separator = minimum_radial_separator_width(nonideal, surfaces, ideal) - return RadialBandResult( - nonideal_volume=volume / radial_range, - escape_volume=escape_volume / radial_range, - minimum_separator_width=separator, - normalized_separator_width=separator / radial_range, - ) - - -def _component_capacities( - components: np.ndarray, count: int, risk: np.ndarray, weights: np.ndarray -) -> np.ndarray: - total = float(np.sum(weights)) - if total <= 0.0: - raise ValueError("angular weights must have positive sum") - values = np.zeros(count + 1) - for item in range(1, count + 1): - selected = components == item - values[item] = float(np.sum(weights[selected] * risk[selected]) / total) - return values - - -def _overlap_capacity( - left_components: np.ndarray, - left_item: int, - right_components: np.ndarray, - right_item: int, - left_risk: np.ndarray, - right_risk: np.ndarray, - weights: np.ndarray, -) -> float: - overlap = (left_components == left_item) & (right_components == right_item) - if not np.any(overlap): - return 0.0 - return float( - np.sum(weights[overlap] * np.minimum(left_risk[overlap], right_risk[overlap])) - / np.sum(weights) - ) - - -def strongest_channel( - nonideal: np.ndarray, risk: np.ndarray, weights: np.ndarray -) -> float: - nonideal = np.asarray(nonideal, dtype=bool) - risk = np.asarray(risk, dtype=float) - weights = np.broadcast_to(np.asarray(weights, dtype=float), nonideal.shape) - if nonideal.ndim != 3 or risk.shape != nonideal.shape: - raise ValueError("channel inputs must have shape (surface, theta, zeta)") - components = [periodic_components(layer) for layer in nonideal] - first_labels, first_count = components[0] - capacity = _component_capacities(first_labels, first_count, risk[0], weights[0]) - for surface in range(1, nonideal.shape[0]): - left_labels, left_count = components[surface - 1] - right_labels, right_count = components[surface] - node = _component_capacities( - right_labels, right_count, risk[surface], weights[surface] - ) - edge_weights = 0.5 * (weights[surface - 1] + weights[surface]) - updated = np.zeros(right_count + 1) - for right_item in range(1, right_count + 1): - for left_item in range(1, left_count + 1): - edge = _overlap_capacity( - left_labels, - left_item, - right_labels, - right_item, - risk[surface - 1], - risk[surface], - edge_weights, - ) - updated[right_item] = max( - updated[right_item], - min(capacity[left_item], edge, node[right_item]), - ) - capacity = updated - return float(np.max(capacity, initial=0.0)) - - -def spatial_barrier_score( - topology: np.ndarray, - valid: np.ndarray, - angular_weights: np.ndarray, - population_weights: np.ndarray, - sigma_cells: float = 1.0, -) -> SpatialBarrierResult: - topology = np.asarray(topology) - valid = np.asarray(valid, dtype=bool) - if topology.shape != valid.shape or topology.ndim != 5: - raise ValueError( - "topology and valid must have shape (surface, mu, sign, theta, zeta)" - ) - angular_weights = np.broadcast_to( - np.asarray(angular_weights, dtype=float), - (topology.shape[0], *topology.shape[-2:]), - ) - population_weights = np.broadcast_to( - np.asarray(population_weights, dtype=float), topology.shape[1:3] - ) - if np.any(population_weights < 0.0) or np.sum(population_weights) <= 0.0: - raise ValueError("population weights must be nonnegative with positive sum") - nonideal = (topology == 2) & valid - risk = periodic_kernel_risk( - nonideal, - valid, - angular_weights[:, None, None], - sigma_cells, - ) - scores = np.zeros(topology.shape[1:3]) - for mu_index in range(topology.shape[1]): - for sign_index in range(topology.shape[2]): - scores[mu_index, sign_index] = strongest_channel( - nonideal[:, mu_index, sign_index], - risk[:, mu_index, sign_index], - angular_weights, - ) - normalized = population_weights / np.sum(population_weights) - return SpatialBarrierResult( - score=float(np.sum(normalized * scores)), - worst_channel=float(np.max(scores)), - channel_scores=scores, - risk=risk, - ) diff --git a/spatial_grid.py b/spatial_grid.py deleted file mode 100644 index 3fd1e0e..0000000 --- a/spatial_grid.py +++ /dev/null @@ -1,717 +0,0 @@ -from __future__ import annotations - -import hashlib -import json -import os -import shutil -import subprocess -import sys -import tempfile -from contextlib import contextmanager -from dataclasses import dataclass -from pathlib import Path - -import numpy as np - -import simple_barrier - - -B_TARGET = 5.865 -LAMBDA_TOLERANCE = 2.0e-6 - - -@dataclass(frozen=True) -class ChartMap: - rho: np.ndarray - theta: np.ndarray - zeta: np.ndarray - xyz: np.ndarray - bmod: np.ndarray - nfp: int - - -def file_sha256(path: Path) -> str: - digest = hashlib.sha256() - with path.open("rb") as handle: - for block in iter(lambda: handle.read(1024 * 1024), b""): - digest.update(block) - return digest.hexdigest() - - -def pitch_quantile_lambdas(count: int) -> np.ndarray: - if count <= 0: - raise ValueError("mu count must be positive") - absolute_pitch = (np.arange(count, dtype=float) + 0.5) / count - return np.sort(1.0 - absolute_pitch**2) - - -def angular_grid( - ntheta: int, nzeta: int, nfp: int, shift: float -) -> tuple[np.ndarray, np.ndarray]: - if ntheta <= 0 or nzeta <= 0 or nfp <= 0: - raise ValueError("angular counts and nfp must be positive") - theta = 2.0 * np.pi * (np.arange(ntheta) + shift) / ntheta - zeta = 2.0 * np.pi * (np.arange(nzeta) + shift) / (nfp * nzeta) - return np.meshgrid(theta, zeta, indexing="ij") - - -def fourier_field( - cosine: np.ndarray, - sine: np.ndarray, - xm: np.ndarray, - xn: np.ndarray, - theta: np.ndarray, - zeta: np.ndarray, -) -> np.ndarray: - phase = xm[:, None, None] * theta - xn[:, None, None] * zeta - value = np.zeros_like(theta, dtype=float) - if cosine.size: - value += np.sum(cosine[:, None, None] * np.cos(phase), axis=0) - if sine.size: - value += np.sum(sine[:, None, None] * np.sin(phase), axis=0) - return value - - -def _surface_xyz(bx, surface: int, theta: np.ndarray, zeta: np.ndarray) -> np.ndarray: - xm = np.asarray(bx.xm_b) - xn = np.asarray(bx.xn_b) - empty = np.empty(0) - r = fourier_field(bx.rmnc_b[:, surface], empty, xm, xn, theta, zeta) - z = fourier_field(empty, bx.zmns_b[:, surface], xm, xn, theta, zeta) - nu = fourier_field(empty, bx.numns_b[:, surface], xm, xn, theta, zeta) - phi = zeta - nu - return np.stack((r * np.cos(phi), r * np.sin(phi), z), axis=0) - - -def surface_weights(xyz: np.ndarray) -> np.ndarray: - dtheta = np.roll(xyz, -1, axis=1) - np.roll(xyz, 1, axis=1) - dzeta = np.roll(xyz, -1, axis=2) - np.roll(xyz, 1, axis=2) - jacobian = np.linalg.norm( - np.cross(dtheta, dzeta, axisa=0, axisb=0, axisc=0), axis=0 - ) - if not np.all(np.isfinite(jacobian)) or np.sum(jacobian) <= 0.0: - raise ValueError("invalid surface Jacobian") - return jacobian / np.sum(jacobian) - - -def _boozer(wout: Path, surfaces: np.ndarray, mpol: int, ntor: int): - from simsopt.mhd import Boozer, Vmec - - transform = Boozer(Vmec(str(wout), verbose=False), mpol=mpol, ntor=ntor) - transform.register(surfaces) - transform.run() - if transform.bx.bmnc_b.shape[1] != len(surfaces): - raise ValueError("Boozer transform did not return every requested surface") - return transform.bx - - -def _chartmap(path: Path) -> ChartMap | None: - try: - import h5py - except ImportError: - return None - - if not h5py.is_hdf5(path): - return None - with h5py.File(path, "r") as handle: - required = {"rho", "theta", "zeta", "x", "y", "z", "Bmod"} - if not required.issubset(handle.keys()): - return None - rho = np.asarray(handle["rho"]) - theta = np.asarray(handle["theta"]) - zeta = np.asarray(handle["zeta"]) - xyz = np.stack([np.asarray(handle[name]) for name in ("x", "y", "z")]) - bmod = np.asarray(handle["Bmod"]) - nfp = int(np.asarray(handle["num_field_periods"])) - expected = (len(zeta), len(theta), len(rho)) - if xyz.shape[1:] != expected: - raise ValueError(f"chartmap geometry shape {xyz.shape[1:]} differs from {expected}") - if bmod.shape[0] == len(zeta) + 1: - bmod = bmod[:-1] - if bmod.shape[1] == len(theta) + 1: - bmod = bmod[:, :-1] - if bmod.shape != expected: - raise ValueError(f"chartmap B shape {bmod.shape} differs from {expected}") - return ChartMap(rho, theta, zeta, xyz, bmod, nfp) - - -def _periodic_sample( - values: np.ndarray, - chartmap: ChartMap, - surface: float, - theta: np.ndarray, - zeta: np.ndarray, -) -> np.ndarray: - from scipy.interpolate import RegularGridInterpolator - - theta_period = 2.0 * np.pi - zeta_period = theta_period / chartmap.nfp - extended = np.concatenate((values, values[:1]), axis=0) - extended = np.concatenate((extended, extended[:, :1]), axis=1) - interpolator = RegularGridInterpolator( - ( - chartmap.rho, - np.append(chartmap.theta, theta_period), - np.append(chartmap.zeta, zeta_period), - ), - np.transpose(extended, (2, 1, 0)), - bounds_error=True, - ) - points = np.column_stack( - ( - np.full(theta.size, np.sqrt(surface)), - np.mod(theta.ravel(), theta_period), - np.mod(zeta.ravel(), zeta_period), - ) - ) - return interpolator(points).reshape(theta.shape) - - -@contextmanager -def _reference_chartmap(path: Path): - from netCDF4 import Dataset - - with Dataset(path) as source: - rho = np.asarray(source.variables["rho"]) - modern = ( - source.variables["A_phi"].dimensions == ("s",) - and source.variables["Bmod"].dimensions == ("zeta", "theta", "rho") - and np.allclose(rho, np.linspace(0.0, 1.0, len(rho))) - ) - if modern: - yield path - return - expected_rho = np.linspace(0.0, 1.0, len(rho)) - if not np.allclose(rho[1:], expected_rho[1:], rtol=0.0, atol=1.0e-12): - raise ValueError("legacy chartmap rho grid cannot be normalized safely") - with tempfile.TemporaryDirectory(prefix="simple_chartmap_") as temporary: - compatible = Path(temporary) / "chartmap.nc" - with Dataset(path) as source, Dataset( - compatible, "w", format="NETCDF4" - ) as target: - for name in ("rho", "theta", "zeta"): - target.createDimension(name, len(source.dimensions[name])) - target.createDimension("s", len(rho)) - for name in ("rho", "theta", "zeta", "x", "y", "z"): - variable = source.variables[name] - output = target.createVariable(name, variable.dtype, variable.dimensions) - output[...] = expected_rho if name == "rho" else variable[...] - for attribute in variable.ncattrs(): - output.setncattr(attribute, variable.getncattr(attribute)) - s_variable = target.createVariable("s", "f8", ("s",)) - s_variable[:] = np.linspace(0.0, 1.0, len(rho)) - a_phi = source.variables["A_phi"] - output = target.createVariable("A_phi", a_phi.dtype, ("s",)) - output[:] = a_phi[:] - output.setncattr("radial_abscissa", "s") - for name in ("B_theta", "B_phi", "num_field_periods"): - variable = source.variables[name] - output = target.createVariable(name, variable.dtype, variable.dimensions) - output[...] = variable[...] - bmod = np.asarray(source.variables["Bmod"]) - bmod = bmod[: len(source.dimensions["zeta"]), : len(source.dimensions["theta"])] - output = target.createVariable( - "Bmod", source.variables["Bmod"].dtype, ("zeta", "theta", "rho") - ) - output[:] = bmod - for attribute in source.ncattrs(): - target.setncattr(attribute, source.getncattr(attribute)) - yield compatible - - -def _chartmap_to_reference(path: Path, points: np.ndarray) -> np.ndarray: - import pysimple - - with _reference_chartmap(path) as compatible: - backend = pysimple._fortran_backend - params = backend.params - filename = str(compatible) - params.netcdffile = filename - if hasattr(params, "coord_input"): - params.coord_input = filename - if hasattr(params, "field_input"): - params.field_input = filename - params.ns_s = 5 - params.ns_tp = 5 - params.multharm = 5 - params.integmode = 3 - backend.velo_mod.isw_field_type = 2 - if hasattr(params, "integ_coords"): - params.integ_coords = 2 - tracer = backend.simple.tracer_t() - pysimple._simple_main.init_field(tracer, filename, 5, 5, 5, 3) - reference = np.zeros_like(points, order="F") - backend.params_wrapper.integ_traj_to_ref( - np.asfortranarray(points), reference - ) - return reference - - -def write_compatible_chartmap(source: Path, out: Path) -> None: - if out.exists(): - raise FileExistsError(out) - with _reference_chartmap(source) as compatible: - shutil.copyfile(compatible, out) - - -def _to_reference_native(wout: Path, points: np.ndarray) -> np.ndarray: - import pysimple - - if _chartmap(wout) is not None: - return _chartmap_to_reference(wout, points) - pysimple.init( - wout, - isw_field_type=2, - ntestpart=1, - num_surf=1, - sbeg=np.array([float(points[0, 0])]), - ) - reference = np.zeros_like(points, order="F") - backend = pysimple._fortran_backend - backend.params_wrapper.integ_traj_to_ref(np.asfortranarray(points), reference) - return reference - - -def _to_reference(wout: Path, points: np.ndarray) -> np.ndarray: - python = os.environ.get("SPATIAL_REFERENCE_PYTHON") - if not python or Path(python).resolve() == Path(sys.executable).resolve(): - return _to_reference_native(wout, points) - with tempfile.TemporaryDirectory(prefix="spatial_reference_") as temporary: - root = Path(temporary) - input_path = root / "points.npy" - output_path = root / "reference.npy" - np.save(input_path, points) - environment = os.environ.copy() - environment.pop("SPATIAL_REFERENCE_PYTHON", None) - reference_pythonpath = environment.pop( - "SPATIAL_REFERENCE_PYTHONPATH", None - ) - if reference_pythonpath: - environment["PYTHONPATH"] = reference_pythonpath - completed = subprocess.run( - [ - python, - str(Path(__file__).with_name("convert_spatial_reference.py")), - "--field", - str(wout), - "--points", - str(input_path), - "--out", - str(output_path), - ], - env=environment, - text=True, - stdout=subprocess.PIPE, - stderr=subprocess.STDOUT, - check=False, - ) - if completed.returncode != 0 or not output_path.exists(): - raise RuntimeError(f"reference conversion failed:\n{completed.stdout}") - return np.load(output_path) - - -def _design_surface( - wout: Path, - bx, - surface_index: int, - surface: float, - ntheta: int, - nzeta: int, - lambdas: np.ndarray, - shifts: np.ndarray, - b_scale: float, -) -> dict[str, np.ndarray]: - shape = (len(lambdas), 2, len(shifts), ntheta, nzeta) - particle_index = np.full(shape, -1, dtype=int) - starts = [] - b_fields = [] - weights = [] - signs = np.array([1.0, -1.0]) - for shift_index, shift in enumerate(shifts): - theta, zeta = angular_grid(ntheta, nzeta, int(bx.nfp), float(shift)) - b_field = ( - fourier_field( - bx.bmnc_b[:, surface_index], - bx.bmns_b[:, surface_index] if bx.bmns_b.size else np.empty(0), - np.asarray(bx.xm_b), - np.asarray(bx.xn_b), - theta, - zeta, - ) - * b_scale - ) - b_fields.append(b_field) - weights.append(surface_weights(_surface_xyz(bx, surface_index, theta, zeta))) - for mu_index, lambda_value in enumerate(lambdas): - for sign_index, sign in enumerate(signs): - for angular_index in np.ndindex(theta.shape): - item = [ - surface, - theta[angular_index], - zeta[angular_index], - 1.0, - sign * 0.5, - ] - index = (mu_index, sign_index, shift_index) + angular_index - particle_index[index] = len(starts) - starts.append(item) - points = np.asarray(starts, dtype=float).T - reference = _to_reference(wout, points).T - return { - "b": np.asarray(b_fields), - "lambda": lambdas, - "particle_index": particle_index, - "shifts": shifts, - "signs": signs, - "start": reference, - "surface": np.array(surface), - "weights": np.asarray(weights), - } - - -def _design_chartmap_surface( - field_map: Path, - chartmap: ChartMap, - surface: float, - ntheta: int, - nzeta: int, - lambdas: np.ndarray, - shifts: np.ndarray, - b_scale: float, - convert_reference: bool = True, -) -> dict[str, np.ndarray]: - shape = (len(lambdas), 2, len(shifts), ntheta, nzeta) - particle_index = np.full(shape, -1, dtype=int) - starts = [] - b_fields = [] - weights = [] - signs = np.array([1.0, -1.0]) - for shift_index, shift in enumerate(shifts): - theta, zeta = angular_grid(ntheta, nzeta, chartmap.nfp, float(shift)) - b_fields.append( - _periodic_sample(chartmap.bmod, chartmap, surface, theta, zeta) - * b_scale - / 1.0e4 - ) - xyz = np.stack( - [ - _periodic_sample(value, chartmap, surface, theta, zeta) - for value in chartmap.xyz - ] - ) - weights.append(surface_weights(xyz)) - for mu_index, lambda_value in enumerate(lambdas): - for sign_index, sign in enumerate(signs): - for angular_index in np.ndindex(theta.shape): - index = (mu_index, sign_index, shift_index) + angular_index - particle_index[index] = len(starts) - starts.append( - [ - surface, - theta[angular_index], - zeta[angular_index], - 1.0, - sign * 0.5, - ] - ) - points = np.asarray(starts, dtype=float).T - start = _to_reference(field_map, points).T if convert_reference else points.T - return { - "b": np.asarray(b_fields), - "lambda": lambdas, - "particle_index": particle_index, - "shifts": shifts, - "signs": signs, - "start": start, - "surface": np.array(surface), - "weights": np.asarray(weights), - } - - -def generate_design( - wout: Path, - out: Path, - surfaces: np.ndarray, - ntheta: int = 16, - nzeta: int = 16, - nmu: int = 9, - shifts: np.ndarray = np.array([0.0, 0.5]), - mpol: int = 16, - ntor: int = 16, - rz_scale: float | None = None, - b_scale: float | None = None, -) -> dict: - if out.exists(): - raise FileExistsError(out) - out.mkdir(parents=True) - chartmap = _chartmap(wout) - if chartmap is None: - bx = _boozer(wout, surfaces, mpol, ntor) - default_rz_scale, default_b_scale = simple_barrier.reactor_scale(wout) - rz_scale = default_rz_scale if rz_scale is None else rz_scale - b_scale = default_b_scale if b_scale is None else b_scale - input_kind = "vmec" - else: - if rz_scale is None or b_scale is None: - raise ValueError("chartmap designs require explicit rz_scale and b_scale") - bx = None - input_kind = "boozer_chartmap" - lambdas = pitch_quantile_lambdas(nmu) - chartmap_designs = None - if chartmap is not None: - chartmap_designs = [ - _design_chartmap_surface( - wout, - chartmap, - float(surface), - ntheta, - nzeta, - lambdas, - shifts, - b_scale, - convert_reference=False, - ) - for surface in surfaces - ] - counts = [len(item["start"]) for item in chartmap_designs] - raw_starts = np.concatenate([item["start"] for item in chartmap_designs]) - reference = _to_reference(wout, raw_starts.T).T - offset = 0 - for design, count in zip(chartmap_designs, counts): - design["start"] = reference[offset : offset + count] - offset += count - records = [] - for index, surface in enumerate(surfaces): - name = f"s{surface:.5f}".replace(".", "p") - directory = out / name - directory.mkdir() - if chartmap is None: - design = _design_surface( - wout, bx, index, float(surface), ntheta, nzeta, lambdas, shifts, b_scale - ) - else: - design = chartmap_designs[index] - design["rz_scale"] = np.array(rz_scale) - design["b_scale"] = np.array(b_scale) - np.savez_compressed(directory / "design.npz", **design) - np.savetxt(directory / "start.dat", design["start"], fmt="%.17e") - records.append( - { - "design_sha256": file_sha256(directory / "design.npz"), - "name": name, - "particles": len(design["start"]), - "start_sha256": file_sha256(directory / "start.dat"), - "surface": float(surface), - } - ) - manifest = { - "b_scale": b_scale, - "coordinate_convention": "SIMPLE Boozer angles mapped to VMEC reference starts", - "input_kind": input_kind, - "invariant_calibration": "same executable, same point, 10 microsecond trace", - "lambda_definition": "mu * 5.865 T / E", - "mpol": mpol, - "nmu": nmu, - "ntheta": ntheta, - "ntor": ntor, - "nzeta": nzeta, - "records": records, - "rz_scale": rz_scale, - "schema_name": "alpha-loss.spatial-topology-design", - "schema_version": 1, - "shifts": shifts.tolist(), - "wout_sha256": file_sha256(wout), - } - (out / "manifest.json").write_text( - json.dumps(manifest, indent=2, sort_keys=True) + "\n" - ) - return manifest - - -def spatial_classify_namelist( - *, - particle_count: int, - surface: float, - wout: Path, - trace_time: float, - rz_scale: float | None = None, - b_scale: float | None = None, -) -> str: - if rz_scale is None or b_scale is None: - default_rz_scale, default_b_scale = simple_barrier.reactor_scale(wout) - rz_scale = default_rz_scale if rz_scale is None else rz_scale - b_scale = default_b_scale if b_scale is None else b_scale - trace = simple_barrier._fortran_d(trace_time) - namelist = simple_barrier.CLASSIFY_NAMELIST.format( - n=particle_count, - notrace_passing=0, - ttime=trace, - sbeg=surface, - face=simple_barrier._fortran_d(1.0), - rz=simple_barrier._fortran_d(rz_scale), - b=simple_barrier._fortran_d(b_scale), - seed=12345, - ) - return namelist.replace("&config\n", "&config\n startmode = 2\n", 1).replace( - "class_plot = .True.", "class_plot = .False." - ) - - -def calibrate_fixed_invariant( - design, calibration_classes: np.ndarray -) -> dict[str, np.ndarray]: - particle_index = design["particle_index"] - particle_count = len(design["start"]) - expected_indices = np.arange(1, particle_count + 1) - if not np.array_equal(calibration_classes[:, 0].astype(int), expected_indices): - raise ValueError("calibration particle indices are incomplete or unordered") - pitch_squared = design["start"][:, 4] ** 2 - field_per_particle = (1.0 - pitch_squared) / calibration_classes[:, 2] - field_grid = field_per_particle[particle_index] - field = np.mean(field_grid, axis=(0, 1)) - if np.max(np.abs(field_grid - field[None, None])) > 1.0e-6: - raise ValueError("calibration field differs across duplicate grid points") - - shape = particle_index.shape - lambda_grid = np.broadcast_to(design["lambda"][:, None, None, None, None], shape) - sign_grid = np.broadcast_to(design["signs"][None, :, None, None, None], shape) - target_pitch_squared = 1.0 - lambda_grid * field_grid / (B_TARGET * 1.0e4) - selected = target_pitch_squared >= 0.0 - calibration_rows = particle_index[selected] - starts = design["start"][calibration_rows].copy() - starts[:, 4] = sign_grid[selected] * np.sqrt(target_pitch_squared[selected]) - final_index = np.full(shape, -1, dtype=int) - final_index[selected] = np.arange(len(starts)) - expected_lambda = lambda_grid[selected] - return { - "b": field / 1.0e4, - "expected_lambda": expected_lambda, - "particle_index": final_index, - "start": starts, - } - - -def _run_simple( - directory: Path, - wout: Path, - starts: np.ndarray, - namelist: str, - simple_executable: Path, - timeout_seconds: float, -) -> np.ndarray: - directory.mkdir(parents=True, exist_ok=True) - shutil.copyfile(wout, directory / "wout.nc") - np.savetxt(directory / "start.dat", starts, fmt="%.17e") - (directory / "simple.in").write_text(namelist) - completed = subprocess.run( - [str(simple_executable)], - cwd=directory, - text=True, - stdout=subprocess.PIPE, - stderr=subprocess.STDOUT, - timeout=timeout_seconds, - check=False, - ) - (directory / "simple.stdout").write_text(completed.stdout) - if completed.returncode != 0 or not (directory / "class_parts.dat").exists(): - raise RuntimeError(f"SIMPLE classification failed with {completed.returncode}") - return np.loadtxt(directory / "class_parts.dat", ndmin=2) - - -def run_surface_classification( - wout: Path, - design_dir: Path, - out: Path, - simple_executable: Path, - trace_time: float = 0.02, - timeout_seconds: float = 3600.0, -) -> Path: - if out.exists(): - raise FileExistsError(out) - out.mkdir(parents=True) - design = np.load(design_dir / "design.npz") - calibration_count = len(design["start"]) - rz_scale = float(design["rz_scale"]) if "rz_scale" in design else None - b_scale = float(design["b_scale"]) if "b_scale" in design else None - calibration_time = min(trace_time, 1.0e-5) - calibration_namelist = spatial_classify_namelist( - particle_count=calibration_count, - surface=float(design["surface"]), - wout=wout, - trace_time=calibration_time, - rz_scale=rz_scale, - b_scale=b_scale, - ) - calibration_classes = _run_simple( - out / "invariant_calibration", - wout, - design["start"], - calibration_namelist, - simple_executable, - timeout_seconds, - ) - calibrated = calibrate_fixed_invariant(design, calibration_classes) - particle_count = len(calibrated["start"]) - namelist = spatial_classify_namelist( - particle_count=particle_count, - surface=float(design["surface"]), - wout=wout, - trace_time=trace_time, - rz_scale=rz_scale, - b_scale=b_scale, - ) - classes = _run_simple( - out, - wout, - calibrated["start"], - namelist, - simple_executable, - timeout_seconds, - ) - times = np.loadtxt(out / "times_lost.dat", ndmin=2) - expected_indices = np.arange(1, particle_count + 1) - if not np.array_equal(classes[:, 0].astype(int), expected_indices): - raise ValueError("class_parts.dat particle indices are incomplete or unordered") - if not np.array_equal(times[:, 0].astype(int), expected_indices): - raise ValueError("times_lost.dat particle indices are incomplete or unordered") - observed_lambda = classes[:, 2] * B_TARGET * 1.0e4 - lambda_error = float( - np.max(np.abs(observed_lambda - calibrated["expected_lambda"])) - ) - if lambda_error > LAMBDA_TOLERANCE: - raise ValueError( - f"fixed mu B0 / E changed by {lambda_error:.6g}; " - f"tolerance is {LAMBDA_TOLERANCE:.6g}" - ) - topology = np.zeros(calibrated["particle_index"].shape, dtype=np.int8) - jpar = np.zeros_like(topology) - passing = np.zeros_like(topology, dtype=bool) - lost = np.zeros_like(topology, dtype=bool) - trap_parameter = np.full_like(topology, np.nan, dtype=float) - selected = calibrated["particle_index"] >= 0 - indices = calibrated["particle_index"][selected] - topology[selected] = classes[indices, 4].astype(np.int8) - jpar[selected] = classes[indices, 3].astype(np.int8) - passing[selected] = times[indices, 2] < 0.0 - lost[selected] = times[indices, 1] < trace_time * (1.0 - 1.0e-12) - trap_parameter[selected] = times[indices, 2] - np.savez_compressed( - out / "topology.npz", - topology=topology, - jpar=jpar, - b=calibrated["b"], - lambda_values=design["lambda"], - lambda_error_max=np.array(lambda_error), - lost=lost, - particle_index=calibrated["particle_index"], - passing=passing, - signs=design["signs"], - simple_sha256=np.array(file_sha256(simple_executable)), - shifts=design["shifts"], - surface=design["surface"], - trap_parameter=trap_parameter, - trace_time=np.array(trace_time), - weights=design["weights"], - wout_sha256=np.array(file_sha256(wout)), - ) - return out / "topology.npz" diff --git a/test_advance_alpha_scbo.py b/test_advance_alpha_scbo.py deleted file mode 100644 index 09d0a8d..0000000 --- a/test_advance_alpha_scbo.py +++ /dev/null @@ -1,29 +0,0 @@ -from __future__ import annotations - -import json - -import pytest - -from advance_alpha_scbo import pending_responses - - -def test_pending_responses_selects_exact_active_wave(tmp_path) -> None: - state = {"pending": [{"candidate_id": 8}, {"candidate_id": 9}]} - for candidate_id in (7, 8, 9): - case = tmp_path / str(candidate_id) - case.mkdir() - (case / "response.json").write_text(json.dumps({"candidate_id": candidate_id})) - - rows = pending_responses(state, tmp_path) - - assert [row["candidate_id"] for row in rows] == [8, 9] - - -def test_pending_responses_rejects_incomplete_wave(tmp_path) -> None: - state = {"pending": [{"candidate_id": 8}, {"candidate_id": 9}]} - case = tmp_path / "8" - case.mkdir() - (case / "response.json").write_text(json.dumps({"candidate_id": 8})) - - with pytest.raises(ValueError, match="every pending"): - pending_responses(state, tmp_path) diff --git a/test_analyze_direct_promotions.py b/test_analyze_direct_promotions.py deleted file mode 100644 index c930015..0000000 --- a/test_analyze_direct_promotions.py +++ /dev/null @@ -1,110 +0,0 @@ -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np - -from analyze_direct_promotions import BASE_WOUT_SHA256, SIMPLE_SHA256, analyze, gate - - -def write_case( - path: Path, - times: list[float], - seed: int, - wout_hash: str, - birth_surface: float = 0.3, -) -> None: - direct = path / "direct" - direct.mkdir(parents=True) - np.savetxt(direct / "times_lost.dat", list(enumerate(times, start=1))) - prompt = sum(0.0 < value <= 0.001 for value in times) - late = sum(0.001 < value < 0.3 and not np.isclose(value, 0.3, atol=1e-12) for value in times) - result = { - "status": "ok", - "particles": len(times), - "seed": seed, - "wout_sha256": wout_hash, - "simple_sha256": SIMPLE_SHA256, - "birth_surface": birth_surface, - "prompt_time": 0.001, - "trace_time": 0.3, - "direct": {"prompt_count": prompt, "late_count": late, "total_count": prompt + late}, - } - (path / "result.json").write_text(json.dumps(result)) - - -def test_analyze_concatenates_seed_pairs_and_applies_both_gates(tmp_path) -> None: - manifest = tmp_path / "manifest.tsv" - results = tmp_path / "results" - references = tmp_path / "references" - candidate_hash = "a" * 64 - seeds = [1, 2] - lines = [] - for seed in seeds: - reference = [0.02, 0.03, 0.04, 0.05, 0.3, 0.3, 0.3, 0.3 - 1e-16] - candidate = [0.3] * 7 + [0.3 - 1e-16] - write_case(references / f"seed{seed}_base", reference, seed, BASE_WOUT_SHA256) - case = f"candidate-7-seed{seed}" - write_case(results / case, candidate, seed, candidate_hash) - lines.append(f"{case}\t7\tunused\t{candidate_hash}\t{seed}") - manifest.write_text("\n".join(lines) + "\n") - args = argparse.Namespace( - manifest=manifest, - results=results, - reference_results=references, - output=tmp_path / "out.json", - particles=8, - seeds=seeds, - base_wout_sha256=BASE_WOUT_SHA256, - total_target=0.02, - late_target=0.01, - birth_surface=0.3, - reference_case_template="seed{seed}_base", - ) - - result = analyze(args) - - aggregate = result["candidates"]["7"]["aggregate"] - assert aggregate["total"]["change"] == -0.5 - assert aggregate["late"]["change"] == -0.5 - assert result["promoted_candidates"] == ["7"] - - -def test_gate_requires_material_and_statistical_reduction() -> None: - assert not gate({"change": -0.019, "paired_se": 0.001}, 0.02) - assert not gate({"change": -0.021, "paired_se": 0.02}, 0.02) - assert gate({"change": -0.04, "paired_se": 0.02}, 0.02) - - -def test_analyze_requires_declared_s025_reference_contract(tmp_path) -> None: - manifest = tmp_path / "manifest.tsv" - results = tmp_path / "results" - references = tmp_path / "references" - candidate_hash = "b" * 64 - reference = [0.02, 0.03, 0.04, 0.05] - candidate = [0.3] * 4 - write_case( - references / "base-seed17", reference, 17, BASE_WOUT_SHA256, 0.25 - ) - write_case(results / "candidate-9-seed17", candidate, 17, candidate_hash, 0.25) - manifest.write_text(f"candidate-9-seed17\t9\tunused\t{candidate_hash}\t17\n") - args = argparse.Namespace( - manifest=manifest, - results=results, - reference_results=references, - output=tmp_path / "out.json", - particles=4, - seeds=[17], - base_wout_sha256=BASE_WOUT_SHA256, - total_target=0.02, - late_target=0.01, - birth_surface=0.25, - reference_case_template="base-seed{seed}", - ) - - result = analyze(args) - - assert result["birth_surface"] == 0.25 - assert result["promoted_candidates"] == ["9"] diff --git a/test_analyze_direct_scout.py b/test_analyze_direct_scout.py deleted file mode 100644 index 10a5259..0000000 --- a/test_analyze_direct_scout.py +++ /dev/null @@ -1,30 +0,0 @@ -from __future__ import annotations - -import numpy as np -import pytest - -from analyze_direct_scout import loss_indicators, paired_summary - - -def test_paired_summary_uses_particle_matched_differences() -> None: - reference = np.array([True, True, False, False]) - candidate = np.array([False, True, True, False]) - - result = paired_summary(reference, candidate) - - assert result["change"] == 0.0 - assert result["paired_se"] == pytest.approx(np.std([-1, 0, 1, 0], ddof=1) / 2) - - -def test_paired_summary_rejects_unmatched_particles() -> None: - with pytest.raises(ValueError, match="differ"): - paired_summary(np.array([True]), np.array([True, False])) - - -def test_loss_indicators_treat_roundoff_at_endpoint_as_confined(tmp_path) -> None: - path = tmp_path / "times.dat" - np.savetxt(path, [[1, 0.3 - 1.0e-16], [2, 0.3 - 1.0e-4]]) - - windows = loss_indicators(path, prompt_time=0.001, trace_time=0.3) - - assert windows["total"].tolist() == [False, True] diff --git a/test_analyze_reactor_calibration.py b/test_analyze_reactor_calibration.py deleted file mode 100644 index ea02622..0000000 --- a/test_analyze_reactor_calibration.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env python3 -import numpy as np - -from analyze_reactor_calibration import cross_validate, fit_ridge, paired_se, proposal - - -def main() -> None: - names = ["base"] + [ - f"d{index:02d}_{sign}" - for index in range(4) - for sign in ("minus", "plus") - ] - x = np.array( - [[0.0, 0.0]] - + [ - [sign * (index + 1), sign * (4 - index)] - for index in range(4) - for sign in (-1.0, 1.0) - ] - ) - y = 0.4 + 0.03 * x[:, 0] + 0.01 * x[:, 1] - model = fit_ridge(x, y, penalty=0.01) - np.testing.assert_allclose(model["prediction"], y, atol=2e-4) - agreements, count = cross_validate(names, x, y, penalty=0.01) - assert (agreements, count) == (4, 4) - - results = {"base": {"candidate_metadata": {"perturbation": [0.0, 0.0, 0.0, 0.0]}}} - for index in range(4): - vector = np.zeros(4) - vector[index] = 0.005 - for sign, factor in (("minus", -1.0), ("plus", 1.0)): - results[f"d{index:02d}_{sign}"] = { - "candidate_metadata": { - "perturbation": (factor * vector).tolist(), - "amplitude_over_a": 0.005, - } - } - step = proposal(names, results, model["prediction"]) - np.testing.assert_allclose(np.linalg.norm(step), 0.005) - - nonorthogonal = np.array( - [[1.0, 0.0, 0.0, 0.0], [1.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 1.0, 1.0]] - ) - nonorthogonal /= np.linalg.norm(nonorthogonal, axis=1)[:, None] - gradient = np.array([0.4, -0.2, 0.1, 0.3]) - predictions = np.zeros(len(names)) - for index, direction in enumerate(nonorthogonal): - for sign, factor in (("minus", -1.0), ("plus", 1.0)): - name = f"d{index:02d}_{sign}" - results[name]["candidate_metadata"]["perturbation"] = ( - factor * 0.005 * direction - ).tolist() - predictions[names.index(name)] = factor * 0.005 * direction @ gradient - step = proposal(names, results, predictions) - np.testing.assert_allclose(step, -0.005 * gradient / np.linalg.norm(gradient)) - - first = np.array([1e-3, 2e-3, 3e-1, -1.0]) - second = np.array([1e-3, -1.0, 3e-1, -1.0]) - assert paired_se(first, second, "late", 3e-1, 3e-1) > 0.0 - print("test_analyze_reactor_calibration: all checks passed") - - -if __name__ == "__main__": - main() diff --git a/test_build_classifier_scbo_response.py b/test_build_classifier_scbo_response.py deleted file mode 100644 index 2488de8..0000000 --- a/test_build_classifier_scbo_response.py +++ /dev/null @@ -1,91 +0,0 @@ -import numpy as np - -from build_classifier_scbo_response import successful_response - - -def test_classifier_response_keeps_late_objective_and_prompt_constraints_separate() -> None: - request = {"candidate_id": 7, "unit_x": [0.2, 0.8]} - common = { - "surfaces": [0.3, 0.425, 0.4875, 0.55, 0.8], - "simple_sha256": "simple-hash", - "trace_time": 0.02, - } - topology = { - **common, - "classifier": "topology", - "shift_escape_volumes": [0.08, 0.07], - "shift_nonideal_volumes": [0.18, 0.17], - "wout_sha256": "candidate-hash", - } - reference_topology = { - **common, - "classifier": "topology", - "shift_escape_volumes": [0.10, 0.09], - "shift_nonideal_volumes": [0.20, 0.19], - "wout_sha256": "reference-hash", - } - jpar = { - **common, - "classifier": "jpar", - "shift_escape_volumes": [0.11, 0.08], - "shift_nonideal_volumes": [0.21, 0.18], - "wout_sha256": "candidate-hash", - } - reference_jpar = { - **common, - "classifier": "jpar", - "shift_escape_volumes": [0.10, 0.09], - "shift_nonideal_volumes": [0.20, 0.19], - "wout_sha256": "reference-hash", - } - prompt = { - "shift_unclassified_fractions": [0.11, 0.10], - "shift_nonideal_fractions": [0.12, 0.09], - "shift_jpar_nonideal_fractions": [0.12, 0.09], - "wout_sha256": "candidate-hash", - "surface": 0.25, - "simple_sha256": "simple-hash", - "trace_time": 0.02, - } - reference_prompt = { - "shift_unclassified_fractions": [0.10, 0.10], - "shift_nonideal_fractions": [0.10, 0.10], - "shift_jpar_nonideal_fractions": [0.10, 0.10], - "wout_sha256": "reference-hash", - "surface": 0.25, - "simple_sha256": "simple-hash", - "trace_time": 0.02, - } - - response = successful_response( - request, - topology, - reference_topology, - jpar, - reference_jpar, - prompt, - reference_prompt, - { - "angular_status": "passed", - "fractal_features": [], - "heldout_status": "passed", - "horizon_status": "passed", - "late": {"feature": "late_topology_escape", "slope": 2.0}, - "prompt": {"feature": "prompt_topology_nonideal", "slope": 3.0}, - "radial_status": "passed", - }, - 0.004, - 0.002, - 0.005, - ) - - observation = response["observation"] - assert np.isclose(observation["value"], -0.04) - np.testing.assert_allclose( - observation["constraints"], - [-0.04, -0.04, 0.055, -0.035, 0.0], - ) - assert len(response["metrics"]["constraint_names"]) == 5 - assert response["metrics"]["late_feature"] == "late_topology_escape" - assert response["metrics"]["prompt_feature"] == "prompt_topology_nonideal" - assert response["metrics"]["wout_sha256"] == "candidate-hash" diff --git a/test_build_resolved_scbo_priming.py b/test_build_resolved_scbo_priming.py deleted file mode 100644 index df66cda..0000000 --- a/test_build_resolved_scbo_priming.py +++ /dev/null @@ -1,52 +0,0 @@ -from __future__ import annotations - -import argparse -import json - -from build_resolved_scbo_priming import build - - -def test_build_preserves_paired_variances_and_late_constraint(tmp_path) -> None: - search = tmp_path / "search" / "wave00" / "candidates" / "candidate-00000007" - search.mkdir(parents=True) - (search / "request.json").write_text(json.dumps({"unit_x": [0.2, 0.3]})) - promotion = { - "candidates": { - "7": { - "aggregate": { - "total": {"change": -0.03, "paired_se": 0.004}, - "late": {"change": -0.02, "paired_se": 0.003}, - } - } - } - } - blend = { - "cases": [ - { - "unit": [0.4, 0.5], - "total": {"change": -0.01, "paired_se": 0.02}, - "late": {"change": 0.01, "paired_se": 0.03}, - } - ] - } - promotion_path = tmp_path / "promotion.json" - blend_path = tmp_path / "blend.json" - promotion_path.write_text(json.dumps(promotion)) - blend_path.write_text(json.dumps(blend)) - args = argparse.Namespace( - promotion=promotion_path, - blend=blend_path, - search_root=tmp_path / "search", - out=tmp_path / "out", - ) - - rows = build(args) - - assert [row["candidate_id"] for row in rows] == [1, 2] - assert rows[0]["observation"] == { - "value": -0.03, - "variance": 0.004**2, - "constraints": [-0.01], - "constraint_variances": [0.003**2], - } - assert rows[1]["observation"]["constraints"] == [0.02] diff --git a/test_build_scbo_response.py b/test_build_scbo_response.py deleted file mode 100644 index 47da760..0000000 --- a/test_build_scbo_response.py +++ /dev/null @@ -1,56 +0,0 @@ -from __future__ import annotations - -import argparse -import json - -import numpy as np - -from build_scbo_response import base_response, successful_response - - -def test_failure_response_preserves_candidate_identity() -> None: - request = {"candidate_id": 19, "unit_x": [0.2, 0.8]} - - response = base_response(request, "failed", "equilibrium_failure") - - assert response == { - "candidate_id": 19, - "unit_x": [0.2, 0.8], - "observation": None, - "status": "failed", - "failure_kind": "equilibrium_failure", - } - - -def test_success_response_uses_paired_total_and_late_changes(tmp_path) -> None: - reference = tmp_path / "reference.dat" - result_dir = tmp_path / "result" - direct = result_dir / "direct" - direct.mkdir(parents=True) - np.savetxt(reference, [[1, 0.0005], [2, 0.1], [3, 0.3], [4, 0.3]]) - np.savetxt( - direct / "times_lost.dat", - [[1, 0.0005], [2, 0.3], [3, 0.3], [4, 0.3]], - ) - result = result_dir / "result.json" - result.write_text( - json.dumps( - { - "status": "ok", - "wout_sha256": "a" * 64, - "direct": {"total_loss": 0.5, "late_loss": 0.25}, - } - ) - ) - args = argparse.Namespace( - result=result, - reference_times=reference, - prompt_time=0.001, - trace_time=0.3, - late_target=0.01, - ) - - response = successful_response({"candidate_id": 4, "unit_x": [0.4]}, args) - - assert response["observation"]["value"] == -0.25 - assert response["observation"]["constraints"] == [-0.24] diff --git a/test_build_shell_scbo_response.py b/test_build_shell_scbo_response.py deleted file mode 100644 index 3ff457c..0000000 --- a/test_build_shell_scbo_response.py +++ /dev/null @@ -1,176 +0,0 @@ -from pathlib import Path - -import numpy as np - -from build_shell_scbo_response import successful_response, taxonomy_indicators - - -def direct(prompt=0.01, early=-0.02): - return { - "prompt": {"change": prompt, "paired_se": 0.02}, - "early": {"change": early, "paired_se": 0.03}, - "short": {"change": prompt + early, "paired_se": 0.025}, - } - - -def shells(): - common = { - "classifier": "topology", - "shell_inner": 0.675, - "shell_outer": 0.8, - "simple_sha256": "simple-hash", - "surfaces": [0.25, 0.675, 0.8], - "trace_time": 0.02, - } - candidate = { - **common, - "shift_shell_nonideal_volumes": [0.08, 0.07], - "wout_sha256": "candidate-hash", - } - reference = { - **common, - "shift_shell_nonideal_volumes": [0.10, 0.09], - "wout_sha256": "reference-hash", - } - return candidate, reference - - -def head(): - return { - "feature": "topology_fixed_outer_shell_volume", - "slope": 2.0, - "proxy_reference": 0.095, - "proxy_floor": 0.05, - "late_reference": 0.1, - "status": "passed", - "target": "loss_1_100ms", - } - - -def test_taxonomy_assigns_exact_boundaries_to_later_windows(tmp_path: Path) -> None: - times = np.array( - [ - [1, 0.0], - [2, 0.000099], - [3, 0.0001], - [4, 0.000999], - [5, 0.001], - ] - ) - path = tmp_path / "times_lost.dat" - np.savetxt(path, times) - windows = taxonomy_indicators(path) - np.testing.assert_array_equal(windows["prompt"], [False, True, False, False, False]) - np.testing.assert_array_equal(windows["early"], [False, False, True, True, False]) - np.testing.assert_array_equal( - windows["short"], windows["prompt"] | windows["early"] - ) - - -def test_shell_response_preserves_unit_weighted_total_and_three_objectives() -> None: - shell, reference = shells() - response = successful_response( - {"candidate_id": 7, "unit_x": [0.2, 0.8], "generation": 2}, - shell, - reference, - head(), - direct(), - 0.004, - 0.002, - 0.005, - 0.005, - 0.0, - ) - - observation = response["observation"] - assert np.isclose(observation["value"], -0.05) - assert np.isclose(observation["variance"], 0.025**2) - np.testing.assert_allclose(observation["constraints"], [-1.0]) - assert response["metrics"]["scalar_constraint_names"] == ["always_feasible"] - assert not response["metrics"]["loss_component_limits_enforced"] - np.testing.assert_allclose( - response["pareto_observation"]["values"], [0.01, -0.02, -0.04] - ) - assert response["generation"] == 2 - assert response["metrics"]["predicted_total_change"] == observation["value"] - assert not response["metrics"]["late_floor_active"] - - -def test_shell_response_caps_late_loss_at_calibration_floor() -> None: - shell, reference = shells() - shell["shift_shell_nonideal_volumes"] = [0.04, 0.04] - response = successful_response( - {"candidate_id": 9, "unit_x": [0.2, 0.8]}, - shell, - reference, - head(), - direct(prompt=0.0, early=0.0), - 0.004, - 0.002, - 0.005, - 0.005, - 0.0, - ) - - assert response["metrics"]["late_floor_active"] - np.testing.assert_allclose(response["metrics"]["late_predictions"], [-0.1, -0.1]) - assert response["observation"]["value"] == -0.1 - assert ( - response["observation"]["variance"] - == direct(0.0, 0.0)["short"]["paired_se"] ** 2 - ) - - -def test_shell_response_allows_loss_window_tradeoffs_in_scalar_search() -> None: - shell, reference = shells() - response = successful_response( - {"candidate_id": 8, "unit_x": [0.4, 0.6]}, - shell, - reference, - head(), - direct(prompt=0.03, early=0.02), - 0.003, - 0.002, - 0.0, - 0.0, - 0.0, - ) - - assert np.isclose(response["observation"]["value"], 0.01) - assert response["observation"]["constraints"] == [-1.0] - assert response["metrics"]["gamma_c_s03"] == 0.003 - - -def test_shell_response_uses_short_covariance_for_scalar_variance() -> None: - shell, reference = shells() - response = successful_response( - {"candidate_id": 1, "unit_x": [0.5]}, - shell, - reference, - head(), - direct(), - 0.002, - 0.002, - 0.1, - 0.1, - 0.1, - ) - assert np.isclose(response["observation"]["variance"], 0.025**2) - assert not np.isclose(response["observation"]["variance"], 0.02**2 + 0.03**2) - - -def test_shell_response_rejects_superseded_head() -> None: - shell, reference = shells() - with np.testing.assert_raises_regex(ValueError, "another loss window"): - successful_response( - {"candidate_id": 1, "unit_x": [0.5]}, - shell, - reference, - {**head(), "target": "late_1_10ms_loss"}, - direct(), - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - ) diff --git a/test_build_spatial_manifest.py b/test_build_spatial_manifest.py deleted file mode 100644 index b9c2ee5..0000000 --- a/test_build_spatial_manifest.py +++ /dev/null @@ -1,57 +0,0 @@ -import json -from pathlib import Path - -from build_spatial_manifest import build_manifest -from spatial_grid import file_sha256 - - -def test_build_manifest_includes_wout_and_surface_hashes(tmp_path: Path) -> None: - design = tmp_path / "alpes" / "design" - surface = design / "s0p30000" - surface.mkdir(parents=True) - wout = tmp_path / "alpes" / "wout.nc" - wout.write_bytes(b"equilibrium") - (surface / "design.npz").write_bytes(b"design") - (surface / "start.dat").write_bytes(b"starts") - manifest = { - "wout_sha256": file_sha256(wout), - "records": [ - { - "name": "s0p30000", - "design_sha256": file_sha256(surface / "design.npz"), - "start_sha256": file_sha256(surface / "start.dat"), - } - ], - } - (design / "manifest.json").write_text(json.dumps(manifest)) - fields = build_manifest(tmp_path).strip().split("\t") - assert fields[0] == "alpes-s0p30000" - assert fields[4] == "alpes/wout.nc" - assert fields[6] == "alpes/surfaces/s0p30000" - - -def test_build_manifest_includes_separate_refinement_designs(tmp_path: Path) -> None: - case = tmp_path / "candidate074" - wout = case / "wout.nc" - wout.parent.mkdir() - wout.write_bytes(b"equilibrium") - for directory, name in (("design", "s0p25000"), ("design_s0p67500", "s0p67500")): - design = case / directory - surface = design / name - surface.mkdir(parents=True) - (surface / "design.npz").write_bytes(name.encode()) - (surface / "start.dat").write_bytes(b"starts") - manifest = { - "wout_sha256": file_sha256(wout), - "records": [ - { - "name": name, - "design_sha256": file_sha256(surface / "design.npz"), - "start_sha256": file_sha256(surface / "start.dat"), - } - ], - } - (design / "manifest.json").write_text(json.dumps(manifest)) - lines = build_manifest(tmp_path).splitlines() - assert len(lines) == 2 - assert lines[1].split("\t")[1] == "candidate074/design_s0p67500/s0p67500" diff --git a/test_calibrate_classifier_proxy.py b/test_calibrate_classifier_proxy.py deleted file mode 100644 index c4fd887..0000000 --- a/test_calibrate_classifier_proxy.py +++ /dev/null @@ -1,102 +0,0 @@ -from pathlib import Path - -import numpy as np - -import calibrate_classifier_proxy -from calibrate_classifier_proxy import grouped_scalar_fit, predict_case, radial_convergence - - -def test_grouped_scalar_fit_requires_rank_sign_and_shift_agreement() -> None: - x = np.array([1.0, 2.0, 3.0, 4.0]) - y = 2.0 * x - se = np.full(4, 0.1) - shifts = np.column_stack((0.9 * x, 1.1 * x)) - result = grouped_scalar_fit(x, shifts, y, se) - assert result["passes"] - assert result["spearman"] == 1.0 - assert result["sign_correct_fraction"] == 1.0 - assert result["resolved_ranking_correct_fraction"] == 1.0 - - shifts[2, 0] *= -1.0 - rejected = grouped_scalar_fit(x, shifts, y, se) - assert not rejected["passes"] - assert rejected["shift_concordant"] == [True, True, False, True] - - -def test_grouped_scalar_fit_rejects_false_safe_predictions() -> None: - x = np.array([-1.0, -2.0, -3.0, 4.0]) - y = np.array([1.0, 2.0, 3.0, 4.0]) - se = np.full(4, 0.1) - shifts = np.column_stack((x, x)) - result = grouped_scalar_fit(x, shifts, y, se) - assert not result["passes"] - assert result["sign_correct_fraction"] < 1.0 - - -def test_grouped_scalar_fit_does_not_rank_unresolved_ties() -> None: - x = np.array([1.0, 4.0, 2.0, 3.0]) - y = np.array([1.00, 1.01, 0.99, 1.02]) - se = np.full(4, 0.1) - shifts = np.column_stack((x, x)) - result = grouped_scalar_fit(x, shifts, y, se) - assert result["passes"] - assert result["resolved_ranking_pairs"] == [] - assert result["resolved_ranking_correct_fraction"] is None - - -def test_radial_convergence_requires_value_sign_and_order_stability() -> None: - fine = np.array( - [[1.0, 1.1], [0.9, 1.0], [0.8, 0.9], [0.7, 0.8], [0.6, 0.7]] - ) - result = radial_convergence( - {"coarse": 1.02 * fine, "medium": 1.01 * fine, "fine": fine} - ) - assert result["passes"] - bad = fine.copy() - bad[2, 0] = 1.2 - rejected = radial_convergence( - {"coarse": 1.02 * fine, "medium": bad, "fine": fine} - ) - assert not rejected["passes"] - - -def test_radial_convergence_compares_successive_orderings() -> None: - rankings = ( - np.array([4, 3, 1, 3, 3, 0, 1]), - np.array([4, 1, 0, 3, 4, 0, 0]), - np.array([3, 0, 0, 2, 4, 0, 0]), - ) - levels = {} - for name, ranking in zip(("coarse", "medium", "fine"), rankings, strict=True): - values = np.concatenate(([100.0], 100.0 + 1.0e-3 * (ranking + 10))) - levels[name] = np.column_stack((values, values)) - result = radial_convergence(levels) - assert result["passes"] - assert np.allclose( - result["ordering_spearman"], - [0.9019607843137254, 0.9019607843137254, 0.9290701563922508, 0.9290701563922508], - ) - - -def test_prediction_uses_the_frozen_radial_grid(monkeypatch) -> None: - calls = [] - - def fake_extract(path: Path, surfaces: tuple[str, ...]) -> dict: - calls.append((path, surfaces)) - return { - "prompt_topology_nonideal": np.array([0.2, 0.3]), - "late_topology_escape": np.array([0.4, 0.5]), - "wout_sha256": "candidate" if path.name == "candidate" else "reference", - } - - monkeypatch.setattr(calibrate_classifier_proxy, "extract_features", fake_extract) - frozen = { - "fractal_features": [], - "radial_surfaces": ["s0p25000", "s0p45625", "s0p80000"], - "prompt": {"feature": "prompt_topology_nonideal", "slope": 2.0}, - "late": {"feature": "late_topology_escape", "slope": -3.0}, - } - result = predict_case(frozen, Path("candidate"), Path("reference")) - expected = ("s0p25000", "s0p45625", "s0p80000") - assert calls == [(Path("candidate"), expected), (Path("reference"), expected)] - assert result["fractal_features"] == [] diff --git a/test_classifier_proxy.py b/test_classifier_proxy.py deleted file mode 100644 index 59ac643..0000000 --- a/test_classifier_proxy.py +++ /dev/null @@ -1,57 +0,0 @@ -import numpy as np - -from classifier_proxy import classifier_surface_features - - -def test_classifier_prompt_features_use_valid_grid_without_loss_times() -> None: - topology = np.ones((1, 1, 2, 4, 4), dtype=np.int8) - topology[:, :, :, 1:3, 1:3] = 0 - jpar = topology.copy() - particle_index = np.arange(topology.size).reshape(topology.shape) - passing = np.zeros_like(topology, dtype=bool) - passing[:, :, :, 0, :] = True - weights = np.ones((2, 4, 4), dtype=float) / 16.0 - - result = classifier_surface_features( - topology, jpar, particle_index, passing, weights - ) - - assert result.unclassified_fraction == 0.25 - assert result.passing_fraction == 0.25 - assert result.jpar_nonideal_fraction == 0.0 - assert result.unclassified_component_fraction == 0.25 - assert result.unclassified_component_count == 1.0 - assert result.aliasing_half_range == 0.0 - np.testing.assert_allclose(result.shift_nonideal_fractions, [0.0, 0.0]) - np.testing.assert_allclose(result.shift_jpar_nonideal_fractions, [0.0, 0.0]) - - -def test_classifier_prompt_features_exclude_forbidden_pitch_cells() -> None: - topology = np.array([[[[[0, 1], [2, 0]]]]], dtype=np.int8) - jpar = np.array([[[[[0, 2], [1, 0]]]]], dtype=np.int8) - particle_index = np.array([[[[[0, 1], [2, -1]]]]]) - passing = np.zeros_like(topology, dtype=bool) - weights = np.ones((1, 2, 2), dtype=float) / 4.0 - - result = classifier_surface_features( - topology, jpar, particle_index, passing, weights - ) - - assert result.unclassified_fraction == 1.0 / 3.0 - assert result.nonideal_fraction == 1.0 / 3.0 - assert result.jpar_nonideal_fraction == 1.0 / 3.0 - - -def test_classifier_prompt_features_do_not_label_passing_as_prompt() -> None: - topology = np.array([[[[[0, 0], [1, 2]]]]], dtype=np.int8) - jpar = topology.copy() - particle_index = np.arange(4).reshape(topology.shape) - passing = np.array([[[[[True, False], [False, False]]]]]) - weights = np.ones((1, 2, 2), dtype=float) / 4.0 - - result = classifier_surface_features( - topology, jpar, particle_index, passing, weights - ) - - assert result.unclassified_fraction == 0.25 - assert result.passing_fraction == 0.25 diff --git a/test_direct_scbo_study.py b/test_direct_scbo_study.py new file mode 100644 index 0000000..4b48c59 --- /dev/null +++ b/test_direct_scbo_study.py @@ -0,0 +1,49 @@ +import numpy as np + +from build_direct_scbo_response import jeffreys_variance, successful_response + + +def test_direct_response_uses_only_measured_total_loss_and_geometry_constraints(): + result = { + "particles": 256, + "seed": 12345, + "birth_surface": 0.25, + "trace_time": 0.1, + "wout_sha256": "a" * 64, + "direct": { + "prompt_count": 32, + "late_count": 48, + "total_count": 80, + "prompt_loss": 0.125, + "late_loss": 0.1875, + "total_loss": 0.3125, + }, + } + geometry = { + "schema_name": "alpha-loss.direct-geometry", + "constraint_names": ["mirror_ratio", "max_elongation"], + "constraint_limits": [0.2, 6.0], + "constraints": [-0.5, -0.25], + "feasible": True, + "metrics": {"mirror_ratio": 0.1, "max_elongation": 4.5}, + } + response = successful_response( + {"candidate_id": 9, "unit_x": [0.2, 0.8]}, + result, + geometry, + particles=256, + seed=12345, + birth_surface=0.25, + trace_time=0.1, + ) + assert response["observation"]["value"] == 0.3125 + assert response["observation"]["constraints"] == [-0.5, -0.25] + assert response["metrics"]["objective_name"] == ( + "direct_total_loss_fraction_100ms_s025" + ) + + +def test_jeffreys_variance_remains_positive_at_zero_and_complete_loss(): + assert jeffreys_variance(0, 256) > 0.0 + assert jeffreys_variance(256, 256) > 0.0 + assert np.isclose(jeffreys_variance(0, 256), jeffreys_variance(256, 256)) diff --git a/test_evaluate_classifier_proxy.py b/test_evaluate_classifier_proxy.py deleted file mode 100644 index b6bf590..0000000 --- a/test_evaluate_classifier_proxy.py +++ /dev/null @@ -1,34 +0,0 @@ -from pathlib import Path - -import numpy as np - -from evaluate_classifier_proxy import evaluate - - -def test_evaluate_classifier_proxy_records_surface_and_binary_identity( - tmp_path: Path, -) -> None: - topology = np.ones((1, 1, 1, 2, 2), dtype=np.int8) - topology[..., 0, 0] = 0 - path = tmp_path / "topology.npz" - np.savez_compressed( - path, - topology=topology, - jpar=topology, - particle_index=np.arange(4).reshape(topology.shape), - passing=np.zeros_like(topology, dtype=bool), - weights=np.ones((1, 2, 2)) / 4.0, - surface=np.array(0.25), - simple_sha256=np.array("simple-hash"), - trace_time=np.array(0.02), - wout_sha256=np.array("wout-hash"), - ) - - payload = evaluate(path) - - assert payload["surface"] == 0.25 - assert payload["unclassified_fraction"] == 0.25 - assert payload["jpar_nonideal_fraction"] == 0.0 - assert payload["simple_sha256"] == "simple-hash" - assert payload["trace_time"] == 0.02 - assert payload["wout_sha256"] == "wout-hash" diff --git a/test_evaluate_spatial_surface.py b/test_evaluate_spatial_surface.py deleted file mode 100644 index 8f63f4d..0000000 --- a/test_evaluate_spatial_surface.py +++ /dev/null @@ -1,20 +0,0 @@ -from evaluate_spatial_surface import parser - - -def test_parser_accepts_scheduler_timeout() -> None: - args = parser().parse_args( - [ - "--wout", - "wout.nc", - "--design", - "design", - "--out", - "output", - "--simple-executable", - "simple.x", - "--timeout", - "7200", - ] - ) - - assert args.timeout == 7200.0 diff --git a/test_freeze_classifier_heads.py b/test_freeze_classifier_heads.py deleted file mode 100644 index 873fa7c..0000000 --- a/test_freeze_classifier_heads.py +++ /dev/null @@ -1,69 +0,0 @@ -import pytest - -from freeze_classifier_heads import freeze - - -def _fit(passes: bool, slope: float = 2.0) -> dict: - return { - "passes": passes, - "slope": slope, - "spearman": 0.9, - "radial": {"passes": True}, - } - - -def test_freeze_selects_smallest_passing_nonfractal_heads() -> None: - result = freeze( - { - "fractal_features": [], - "radial_levels": { - "fine": ["s0p25000", "s0p30000", "s0p45625", "s0p80000"] - }, - "radial_surface_values": [0.25, 0.3, 0.45625, 0.8], - "fits": { - "prompt_topology_nonideal": _fit(True), - "prompt_jpar_nonideal": _fit(True), - "prompt_unclassified": _fit(True), - "late_topology_escape": _fit(False), - "late_jpar_escape": _fit(False), - "late_topology_nonideal": _fit(True, -3.0), - "late_jpar_nonideal": _fit(True, -3.0), - }, - } - ) - assert result["prompt"]["feature"] == "prompt_topology_nonideal" - assert result["late"]["feature"] == "late_topology_nonideal" - assert result["fractal_features"] == [] - assert result["radial_surfaces"] == [ - "s0p25000", - "s0p30000", - "s0p45625", - "s0p80000", - ] - assert result["radial_surface_values"] == [0.25, 0.3, 0.45625, 0.8] - - -def test_freeze_rejects_missing_head_or_fractal_input() -> None: - fits = { - name: _fit(False) - for name in ( - "prompt_topology_nonideal", - "prompt_jpar_nonideal", - "prompt_unclassified", - "late_topology_escape", - "late_jpar_escape", - "late_topology_nonideal", - "late_jpar_nonideal", - ) - } - with pytest.raises(ValueError, match="prompt"): - freeze( - { - "fractal_features": [], - "radial_levels": {"fine": ["s0p25000", "s0p80000"]}, - "radial_surface_values": [0.25, 0.8], - "fits": fits, - } - ) - with pytest.raises(ValueError, match="fractal"): - freeze({"fractal_features": ["dimension"], "fits": fits}) diff --git a/test_plot_s025_promotion.py b/test_plot_s025_promotion.py deleted file mode 100644 index 3c5ae92..0000000 --- a/test_plot_s025_promotion.py +++ /dev/null @@ -1,35 +0,0 @@ -from __future__ import annotations - -import numpy as np - -from plot_s025_promotion import promotion_points - - -def test_promotion_points_follow_ranked_candidates_and_double_standard_errors() -> None: - summary = { - "ranked_candidates": ["11", "7"], - "candidates": { - "7": { - "aggregate": { - "total": {"change": 0.02, "paired_se": 0.003}, - "prompt": {"change": 0.05, "paired_se": 0.004}, - "late": {"change": -0.03, "paired_se": 0.005}, - } - }, - "11": { - "aggregate": { - "total": {"change": 0.01, "paired_se": 0.006}, - "prompt": {"change": 0.04, "paired_se": 0.007}, - "late": {"change": -0.03, "paired_se": 0.008}, - } - }, - }, - } - - points = promotion_points(summary) - - assert points["labels"].tolist() == ["11", "7"] - np.testing.assert_allclose(points["total"], [0.01, 0.02]) - np.testing.assert_allclose(points["total_error"], [0.012, 0.006]) - np.testing.assert_allclose(points["prompt"], [0.04, 0.05]) - np.testing.assert_allclose(points["late"], [-0.03, -0.03]) diff --git a/test_plot_spatial_evolution.py b/test_plot_spatial_evolution.py deleted file mode 100644 index f38c741..0000000 --- a/test_plot_spatial_evolution.py +++ /dev/null @@ -1,55 +0,0 @@ -import numpy as np -from matplotlib.figure import Figure - -from plot_spatial_evolution import evolution_fields, plot_evolution - - -def test_evolution_fields_track_disconnected_holes() -> None: - topology = np.ones((3, 1, 2, 1, 8, 8), dtype=np.int8) - topology[:, 0, 0, 0, 1:4, 2:5] = 2 - topology[0, 0, 1, 0, 1:4, 2:5] = 2 - topology[1, 0, 1, 0, 5:8, 2:5] = 2 - topology[2, 0, 1, 0, 1:4, 2:5] = 2 - weights = np.ones((3, 1, 8, 8)) / 64.0 - - area, components, capacity = evolution_fields(topology, weights, shift=0) - - np.testing.assert_allclose(area[:, 0, :], 9.0 / 64.0) - np.testing.assert_array_equal(components[:, 0, :], 1) - assert np.all(capacity[:, 0, 0] > 0.0) - assert capacity[0, 0, 1] > 0.0 - assert capacity[1, 0, 1] == 0.0 - assert capacity[2, 0, 1] == 0.0 - - -def test_evolution_rotates_close_adaptive_surface_ticks(tmp_path, monkeypatch) -> None: - topology_files = [] - for surface in (0.3, 0.425, 0.4875, 0.55, 0.8): - path = tmp_path / f"surface-{surface}.npz" - topology = np.ones((1, 2, 1, 3, 3), dtype=np.int8) - np.savez_compressed( - path, - topology=topology, - jpar=topology, - particle_index=np.zeros_like(topology), - weights=np.ones((1, 3, 3)) / 9.0, - lambda_values=np.array([0.75]), - shifts=np.array([0.0]), - signs=np.array([1.0, -1.0]), - surface=np.array(surface), - simple_sha256=np.array("simple"), - wout_sha256=np.array("wout"), - trace_time=np.array(0.02), - ) - topology_files.append(path) - rotations = [] - original = Figure.savefig - - def record_ticks(figure, *args, **kwargs): - for axis in figure.axes[:6]: - rotations.extend(label.get_rotation() for label in axis.get_xticklabels()) - return original(figure, *args, **kwargs) - - monkeypatch.setattr(Figure, "savefig", record_ticks) - plot_evolution(topology_files, tmp_path / "evolution.png", "test") - assert 45.0 in rotations diff --git a/test_plot_spatial_validation.py b/test_plot_spatial_validation.py deleted file mode 100644 index ff2facd..0000000 --- a/test_plot_spatial_validation.py +++ /dev/null @@ -1,27 +0,0 @@ -import numpy as np - -from plot_spatial_validation import validation_points - - -def test_validation_points_preserve_shift_and_direct_uncertainty() -> None: - summary = { - "configurations": { - "alpes": { - "direct_late_change": 0.0, - "direct_late_paired_se": 0.0, - "spatial_score_change": 0.0, - }, - "candidate34": { - "direct_late_change": -0.05, - "direct_late_paired_se": 0.01, - "spatial_score_change": -0.002, - }, - }, - "shift_score_changes": {"candidate34": [-0.006, 0.002]}, - } - points = validation_points(summary) - np.testing.assert_array_equal(points["labels"], ["ALPES", "candidate34"]) - np.testing.assert_allclose(points["x"], [0.0, -0.002]) - np.testing.assert_allclose(points["xerr"], [[0.0, 0.004], [0.0, 0.004]]) - np.testing.assert_allclose(points["y"], [0.0, -0.05]) - np.testing.assert_allclose(points["yerr"], [0.0, 0.01]) diff --git a/test_plot_topology_surface.py b/test_plot_topology_surface.py deleted file mode 100644 index 1885d52..0000000 --- a/test_plot_topology_surface.py +++ /dev/null @@ -1,51 +0,0 @@ -import numpy as np -from matplotlib.figure import Figure - -from scripts.plot_topology_surface import periodic_critical_points, plot_surface - - -def test_periodic_critical_points_find_extrema_and_saddles() -> None: - angles = 2.0 * np.pi * np.arange(16) / 16 - theta, zeta = np.meshgrid(angles, angles, indexing="ij") - field = np.cos(theta) + np.cos(zeta) - maxima, minima, saddles = periodic_critical_points(field) - assert [0, 0] in maxima.tolist() - assert [8, 8] in minima.tolist() - assert [0, 8] in saddles.tolist() - assert [8, 0] in saddles.tolist() - - -def test_surface_title_preserves_adaptive_radius(tmp_path, monkeypatch) -> None: - topology = np.ones((1, 2, 2, 3, 3), dtype=np.int8) - topology_file = tmp_path / "topology.npz" - np.savez_compressed( - topology_file, - topology=topology, - jpar=np.full_like(topology, 2), - particle_index=np.zeros_like(topology), - lambda_values=np.array([0.75]), - signs=np.array([1.0, -1.0]), - shifts=np.array([0.0, 0.5]), - surface=np.array(0.425), - b=np.ones((2, 3, 3)), - ) - titles = [] - original = Figure.suptitle - - def record_title(figure, title, *args, **kwargs): - titles.append(title) - return original(figure, title, *args, **kwargs) - - monkeypatch.setattr(Figure, "suptitle", record_title) - plot_surface(topology_file, tmp_path / "surface.png", "test", shift=1) - assert "s=0.425" in titles[0] - assert "lattice shift 0.5" in titles[0] - - plot_surface( - topology_file, - tmp_path / "jpar.png", - "test", - shift=1, - classifier="jpar", - ) - assert "J-parallel classes" in titles[1] diff --git a/test_prime_alpha_scbo.py b/test_prime_alpha_scbo.py deleted file mode 100644 index 65247bf..0000000 --- a/test_prime_alpha_scbo.py +++ /dev/null @@ -1,74 +0,0 @@ -from __future__ import annotations - -import argparse - -from prime_alpha_scbo import campaign_configuration, local_priming_rows, priming_rows - - -def test_priming_rows_add_reference_and_preserve_failures() -> None: - scout = { - "late_reduction_target": 0.01, - "cases": [ - { - "unit": [0.2, 0.8], - "status": "ok", - "total": {"change": -0.05}, - "observation": { - "value": 0.3, - "variance": 0.002, - "constraints": [-0.02], - "constraint_variances": [0.001], - }, - }, - { - "unit": [0.7, 0.3], - "status": "failed", - "failure_kind": "equilibrium_failure", - }, - ], - } - - extra = [ - { - "candidate_id": 3, - "unit_x": [0.4, 0.6], - "observation": { - "value": -0.02, - "variance": 0.001, - "constraints": [-0.01], - "constraint_variances": [0.001], - }, - "status": "ok", - "failure_kind": None, - } - ] - - rows = priming_rows(scout, extra) - - assert [row["candidate_id"] for row in rows] == [0, 1, 2, 3] - assert rows[0]["unit_x"] == [0.5, 0.5] - assert rows[0]["observation"]["constraints"] == [0.01] - assert rows[1]["observation"]["value"] == -0.05 - assert rows[2]["observation"] is None - assert rows[2]["failure_kind"] == "equilibrium_failure" - assert rows[3] == extra[0] - - local = local_priming_rows(scout, extra) - assert [row["candidate_id"] for row in local] == [0, 1] - assert local[1]["unit_x"] == extra[0]["unit_x"] - - -def test_local_configuration_accepts_all_resolved_priming_rows() -> None: - rows = [{"unit_x": [0.5, 0.5]} for _ in range(17)] - args = argparse.Namespace( - local_only=True, - workers=8, - new_calls=128, - seed=7102, - initial_length=0.3, - ) - - configuration = campaign_configuration(args, rows) - - assert configuration["initial_points"] == 17 - assert configuration["budget"] == 145 diff --git a/test_prime_classifier_scbo.py b/test_prime_classifier_scbo.py deleted file mode 100644 index 9e69f5f..0000000 --- a/test_prime_classifier_scbo.py +++ /dev/null @@ -1,51 +0,0 @@ -import argparse -import json - -import pytest - -from prime_classifier_scbo import configuration, load_responses - - -def _response(candidate_id: int, constraints: int = 9) -> dict: - return { - "candidate_id": candidate_id, - "unit_x": [0.5] * 8, - "observation": { - "value": 0.0, - "variance": 0.0, - "constraints": [0.0] * constraints, - "constraint_variances": [0.0] * constraints, - }, - "status": "ok", - "failure_kind": None, - } - - -def test_classifier_priming_infers_all_proxy_constraints(tmp_path) -> None: - for candidate_id in range(3): - case = tmp_path / str(candidate_id) - case.mkdir() - (case / "response.json").write_text(json.dumps(_response(candidate_id))) - rows = load_responses(tmp_path) - args = argparse.Namespace( - workers=8, new_calls=32, seed=7, initial_length=0.2 - ) - - result = configuration(args, rows) - - assert result["constraint_count"] == 9 - assert result["dimension"] == 8 - assert result["initial_points"] == 16 - assert result["budget"] == 35 - - -def test_classifier_priming_rejects_mixed_constraint_counts(tmp_path) -> None: - for candidate_id, constraints in ((0, 9), (1, 8)): - case = tmp_path / str(candidate_id) - case.mkdir() - (case / "response.json").write_text( - json.dumps(_response(candidate_id, constraints)) - ) - - with pytest.raises(ValueError, match="constraint counts"): - load_responses(tmp_path) diff --git a/test_prime_response_optimizers.py b/test_prime_response_optimizers.py deleted file mode 100644 index c764d8b..0000000 --- a/test_prime_response_optimizers.py +++ /dev/null @@ -1,42 +0,0 @@ -import json - -from advance_alpha_nsga2 import pending_responses -from prime_response_scbo import load_rows - - -def response(candidate_id): - return { - "candidate_id": candidate_id, - "unit_x": [0.5, 0.5], - "status": "ok", - "failure_kind": None, - "observation": { - "value": 0.0, - "variance": 0.0, - "constraints": [-1.0], - "constraint_variances": [0.0], - }, - "pareto_observation": { - "values": [0.0, 0.0, 0.0], - "variances": [0.0, 0.0, 0.0], - "constraints": [-1.0], - "constraint_variances": [0.0], - }, - } - - -def test_load_rows_requires_contiguous_successes(tmp_path): - for candidate_id in range(2): - case = tmp_path / str(candidate_id) - case.mkdir() - (case / "response.json").write_text(json.dumps(response(candidate_id))) - assert [row["candidate_id"] for row in load_rows(tmp_path)] == [0, 1] - - -def test_nsga_pending_responses_preserves_generation(tmp_path): - case = tmp_path / "case" - case.mkdir() - row = {**response(5), "generation": 2} - (case / "response.json").write_text(json.dumps(row)) - state = {"pending": [{"candidate_id": 5}]} - assert pending_responses(state, tmp_path) == [row] diff --git a/test_reactor_proxy_calibration.py b/test_reactor_proxy_calibration.py deleted file mode 100644 index bb498c4..0000000 --- a/test_reactor_proxy_calibration.py +++ /dev/null @@ -1,84 +0,0 @@ -#!/usr/bin/env python3 -import tempfile -from pathlib import Path -from types import SimpleNamespace - -import numpy as np - -from reactor_proxy_calibration import candidate_specs, geometry_constraints, parser, write_json - - -def main() -> None: - specs = candidate_specs(dimension=5, directions=3, amplitude=0.02, seed=7) - assert len(specs) == 7 - assert specs[0][0] == "base" - np.testing.assert_array_equal(specs[0][1], np.zeros(5)) - for index in range(3): - minus = specs[1 + 2 * index] - plus = specs[2 + 2 * index] - assert minus[2:] == (index, -1) - assert plus[2:] == (index, 1) - np.testing.assert_allclose(minus[1], -plus[1]) - np.testing.assert_allclose(np.linalg.norm(plus[1]), 0.02) - - base = { - "aspect": 4.0, - "mean_iota": -0.3, - "vacuum_well": -0.2, - "mirror_ratio": 0.04, - "max_elongation": 2.5, - "qa_residual": 0.1, - } - args = SimpleNamespace( - max_aspect_relative=0.02, - max_iota_change=0.02, - max_qa_increase=0.01, - max_mirror_increase=0.02, - max_elongation_increase=0.2, - ) - feasible = geometry_constraints(dict(base), base, args) - assert feasible["feasible"] - bad = dict(base) - bad["aspect"] = 4.2 - rejected = geometry_constraints(bad, base, args) - assert not rejected["feasible"] - assert not rejected["checks"]["aspect_relative"] - - with tempfile.TemporaryDirectory() as tmp: - try: - write_json(Path(tmp) / "bad.json", {"value": float("nan")}) - except ValueError: - pass - else: - raise AssertionError("strict JSON accepted NaN") - args = parser().parse_args( - [ - "evaluate", - "--candidate", - "/tmp/candidate", - "--out", - "/tmp/result", - "--simple-executable", - "/tmp/simple.x", - "--simple-sha256", - "0" * 64, - "--desc-python", - "/tmp/python", - "--desc-version", - "test", - "--desc-source-sha256", - "1" * 64, - "--direct-trace-time", - "0.02", - "--seed", - "22345", - ] - ) - assert args.class_particles == 3000 - assert args.direct_trace_time == 0.02 - assert args.seed == 22345 - print("test_reactor_proxy_calibration: all checks passed") - - -if __name__ == "__main__": - main() diff --git a/test_rebuild_shell_total_scbo.py b/test_rebuild_shell_total_scbo.py deleted file mode 100644 index ef00412..0000000 --- a/test_rebuild_shell_total_scbo.py +++ /dev/null @@ -1,58 +0,0 @@ -import json - -import pytest - -from rebuild_shell_total_scbo import load_responses, total_loss_row - - -def response(candidate_id, constraints=None): - observation = None - pareto = None - if constraints is not None: - observation = { - "value": -0.03, - "variance": 0.002, - "constraints": constraints, - "constraint_variances": [0.0] * len(constraints), - } - pareto = { - "values": [0.01, 0.02, -0.06], - "variances": [0.0, 0.0, 0.0], - "constraints": [-0.004], - "constraint_variances": [0.0], - } - return { - "candidate_id": candidate_id, - "unit_x": [0.4, 0.6], - "observation": observation, - "pareto_observation": pareto, - "status": "ok" if observation else "failed", - "failure_kind": None if observation else "equilibrium_failure", - } - - -def test_total_loss_row_keeps_value_without_physical_proxy_guard(): - row = total_loss_row(response(2, [-0.1, 0.2, -0.3, 0.4, -0.004])) - assert row["observation"] == { - "value": -0.03, - "variance": 0.002, - "constraints": [-1.0], - "constraint_variances": [0.0], - } - - -def test_load_responses_combines_roots_and_requires_contiguous_ids(tmp_path): - roots = [tmp_path / "first", tmp_path / "second"] - for root, candidate_id in zip(roots, (0, 1), strict=True): - case = root / f"candidate-{candidate_id:08d}" - case.mkdir(parents=True) - (case / "response.json").write_text(json.dumps(response(candidate_id, [0.0]))) - assert [row["candidate_id"] for row in load_responses(roots)] == [0, 1] - - old = roots[1] / "candidate-00000001/response.json" - old.unlink() - case = roots[1] / "candidate-00000002" - case.mkdir() - (case / "response.json").write_text(json.dumps(response(2, [0.0]))) - with pytest.raises(ValueError, match="contiguous"): - load_responses(roots) diff --git a/test_run_classifier_candidate.py b/test_run_classifier_candidate.py deleted file mode 100644 index 1385d0c..0000000 --- a/test_run_classifier_candidate.py +++ /dev/null @@ -1,14 +0,0 @@ -from pathlib import Path - - -def test_classifier_candidate_uses_two_heads_without_fractal_or_direct_loss() -> None: - text = Path("run_classifier_candidate.sh").read_text() - - assert 'json.load(open(sys.argv[1]))["radial_surfaces"]' in text - assert '--surfaces "${surface_values[@]}"' in text - assert "--classifier topology" in text - assert "--classifier jpar" in text - assert "--metric gamma_c" in text - assert "evaluate_direct_loss" not in text - assert "evaluate_threshold_loss" not in text - assert "fractal" not in text.lower() diff --git a/test_run_direct_reference.py b/test_run_direct_reference.py deleted file mode 100644 index 8df9790..0000000 --- a/test_run_direct_reference.py +++ /dev/null @@ -1,56 +0,0 @@ -import hashlib -import os -from pathlib import Path -import subprocess - - -def _sha256(path: Path) -> str: - return hashlib.sha256(path.read_bytes()).hexdigest() - - -def test_direct_worker_rejects_missing_code_dependency(tmp_path: Path) -> None: - campaign = tmp_path / "campaign" - code = tmp_path / "code" - fake_bin = tmp_path / "bin" - campaign.mkdir() - code.mkdir() - fake_bin.mkdir() - (campaign / "manifest.tsv").write_text("reference\t12345\n") - wout = tmp_path / "wout.nc" - simple = tmp_path / "simple.x" - evaluator = code / "evaluate_threshold_loss.py" - wout.write_text("wout") - simple.write_text("simple") - evaluator.write_text("evaluator") - marker = tmp_path / "python-called" - python = fake_bin / "python3" - python.write_text('#!/bin/sh\ntouch "$PYTHON_CALLED"\n') - python.chmod(0o755) - environment = { - **os.environ, - "ALLOCATED_CPUS": "1", - "BARRIER_EVALUATOR_SHA256": "missing", - "CODE_ROOT": str(code), - "EVALUATOR_SHA256": _sha256(evaluator), - "LOSS_THRESHOLD": "0.38", - "PARTICLES": "1", - "PATH": f"{fake_bin}:{os.environ['PATH']}", - "PYTHON_CALLED": str(marker), - "REFERENCE_ROOT": str(campaign), - "SIMPLE_BARRIER_SHA256": "missing", - "SIMPLE_SHA256": _sha256(simple), - "SIMPLE_X": str(simple), - "THRESHOLD_OBJECTIVE_SHA256": "missing", - "TRACE_TIME": "0.3", - "WOUT": str(wout), - "WOUT_SHA256": _sha256(wout), - } - result = subprocess.run( - ["bash", str(Path(__file__).parent / "run_direct_reference.sh"), "0"], - env=environment, - capture_output=True, - text=True, - check=False, - ) - assert result.returncode != 0 - assert not marker.exists() diff --git a/test_run_shell_candidate.py b/test_run_shell_candidate.py deleted file mode 100644 index 521632c..0000000 --- a/test_run_shell_candidate.py +++ /dev/null @@ -1,25 +0,0 @@ -from pathlib import Path - - -def test_shell_candidate_uses_fixed_shell_and_short_prompt_trace() -> None: - text = Path("run_shell_candidate.sh").read_text() - - assert "--surfaces 0.25 0.675 0.8" in text - assert "--shell-inner 0.675" in text - assert "--shell-outer 0.8" in text - assert "--particles \"${PROMPT_PARTICLES:-128}\"" in text - assert "--birth-surface 0.25" in text - assert "--trace-time \"${PROMPT_TRACE_TIME:-0.0011}\"" in text - assert "--classifier topology" in text - assert 'test -f "$proxy/design/manifest.json"' in text - assert 'rm -rf "$proxy/design"' in text - assert "--classifier jpar" not in text - assert "escape" not in text.lower() - assert "fractal" not in text.lower() - - -def test_incremental_validation_metadata_uses_script_arguments() -> None: - text = Path("run_shell_candidate.sh").read_text() - - assert '"$candidate_id" "$case_root" "$(basename "$wout")" "$wout_sha"' in text - assert '--export="ALL,CANDIDATE_ID=' not in text diff --git a/test_run_spatial_surface.py b/test_run_spatial_surface.py deleted file mode 100644 index e56e3de..0000000 --- a/test_run_spatial_surface.py +++ /dev/null @@ -1,22 +0,0 @@ -import os -import subprocess -from pathlib import Path - - -def test_worker_accepts_existing_topology_without_rerun(tmp_path: Path) -> None: - output = tmp_path / "configuration" / "surfaces" / "s0p80000" - output.mkdir(parents=True) - (output / "topology.npz").write_bytes(b"complete") - (tmp_path / "manifest.tsv").write_text( - "case\tdesign\tdesign-sha\tstart-sha\twout.nc\twout-sha\t" - "configuration/surfaces/s0p80000\n" - ) - environment = {**os.environ, "ATLAS_ROOT": str(tmp_path)} - - completed = subprocess.run( - ["bash", str(Path(__file__).parent / "run_spatial_surface.sh"), "0"], - env=environment, - check=False, - ) - - assert completed.returncode == 0 diff --git a/test_simple_barrier.py b/test_simple_barrier.py deleted file mode 100644 index 16f7eb6..0000000 --- a/test_simple_barrier.py +++ /dev/null @@ -1,193 +0,0 @@ -#!/usr/bin/env python -"""Check barrier_overlap and chaotic_fraction against hand-computed values. - -Protects the optimization objective: a wrong port of the sensopt metric would -silently drive the optimizer toward something other than the validated -barrier-breach fraction. -""" -import tempfile -from pathlib import Path - -import numpy as np - -from evaluate_barrier_proxy import parser as barrier_parser -from evaluate_direct_loss import parser as direct_parser -from simple_barrier import ( - barrier_overlap, - chaotic_fraction, - classification_loss_metrics, - composite_proxy, - loss_windows, - paired_barrier_bootstrap, -) - - -def write_class_parts( - directory: Path, - mu: list, - topology: list, - trap_par: list | None = None, - jpar: list | None = None, -) -> Path: - if jpar is None: - jpar = topology - rows = [ - [i + 1, 0.3, m, j, t, 0] - for i, (m, j, t) in enumerate(zip(mu, jpar, topology)) - ] - if trap_par is None: - trap_par = [1.0] * len(rows) - directory.mkdir(parents=True, exist_ok=True) - np.savetxt(directory / "class_parts.dat", np.array(rows, dtype=float)) - particles = np.zeros((len(rows), 3)) - particles[:, 0] = np.arange(1, len(rows) + 1) - particles[:, 1] = -1.0 - particles[:, 2] = trap_par - np.savetxt(directory / "times_lost.dat", particles) - return directory - - -def main(): - args = barrier_parser().parse_args( - [ - "--wout", - "/tmp/wout.nc", - "--out", - "/tmp/output", - "--simple-executable", - "/tmp/simple.x", - "--simple-sha256", - "0" * 64, - "--wout-sha256", - "1" * 64, - ] - ) - assert args.particles == 3000 - assert args.seed == 12345 - assert (args.inner_surface, args.outer_surface, args.bins) == (0.3, 0.6, 16) - direct_args = direct_parser().parse_args( - [ - "--wout", - "/tmp/wout.nc", - "--out", - "/tmp/output", - "--simple-executable", - "/tmp/simple.x", - "--simple-sha256", - "0" * 64, - "--wout-sha256", - "1" * 64, - ] - ) - assert direct_args.particles == 1024 - assert direct_args.seed == 12345 - assert (direct_args.birth_surface, direct_args.prompt_time) == (0.3, 1.0e-3) - assert direct_args.trace_time == 0.3 - windows = loss_windows( - np.array([-1.0, 5e-4, 1e-3, 2e-3, 0.3, 0.31]), - prompt_time=1e-3, - final_time=0.3, - ) - assert windows["prompt_count"] == 2 - assert windows["late_count"] == 1 - assert windows["total_count"] == 3 - assert windows["total_loss"] == windows["prompt_loss"] + windows["late_loss"] - rounded_endpoint = np.nextafter(0.3, 0.0) - windows = loss_windows( - np.array([2e-3, rounded_endpoint]), final_time=rounded_endpoint - ) - assert windows["late_count"] == 1 - assert windows["total_count"] == 1 - assert composite_proxy(0.1, 0.4, short_weight=0.25) == 0.2 - assert composite_proxy( - 0.1, - 0.5, - short_weight=0.25, - short_limit=0.4, - excess_penalty=100.0, - ) > 1.2 - - with tempfile.TemporaryDirectory() as tmp: - base = Path(tmp) - # Inner surface: 8 trapped plus one forced-regular passing particle. - inner = write_class_parts( - base / "inner", - mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], - topology=[2, 1, 2, 1, 1, 2, 1, 1, 1], - trap_par=[1, 1, 1, 1, 1, 1, 1, 1, -1], - jpar=[1] * 9, - ) - # Outer (barrier) surface: 6 trapped. - outer = write_class_parts( - base / "outer", - mu=[0.1, 0.3, 0.45, 0.55, 0.7, 0.9], - topology=[2, 1, 2, 1, 2, 1], - ) - - # nbins=2 on common mu range [0.1, 0.9]: edges 0.1 | 0.5 | 0.9. - # bin 1: inner topo [2,1,2,1] -> p_birth_chaotic = 2/8; - # outer topo [2,1,2] -> breach 2/3 - # bin 2: inner topo [1,2,1,1] -> p_birth_chaotic = 1/8; - # outer topo [1,2,1] -> breach 1/3 - expected = (2 / 8) * (2 / 3) + (1 / 8) * (1 / 3) - got = barrier_overlap(inner, outer, nbins=2) - assert abs(got - expected) < 1e-12, f"barrier_overlap {got} != {expected}" - assert barrier_overlap(inner, outer, nbins=2, col=3) == 0.0 - - chaotic_trapped, chaotic_all, n_trapped = chaotic_fraction(inner) - assert n_trapped == 8 - assert abs(chaotic_trapped - 3 / 8) < 1e-12 - assert abs(chaotic_all - 3 / 9) < 1e-12 - - # No classified trapped particles on a surface -> NaN, not a crash. - dead = write_class_parts( - base / "dead", mu=[0.2, 0.4], topology=[1, 1], trap_par=[-1, -1] - ) - assert np.isnan(barrier_overlap(inner, dead, nbins=2)) - - candidate_inner = write_class_parts( - base / "candidate_inner", - mu=[0.1, 0.2, 0.3, 0.4, 0.6, 0.7, 0.8, 0.9, 0.5], - topology=[1, 1, 1, 1, 1, 2, 1, 1, 1], - trap_par=[1, 1, 1, 1, 1, 1, 1, 1, -1], - jpar=[1] * 9, - ) - candidate_outer = write_class_parts( - base / "candidate_outer", - mu=[0.1, 0.3, 0.45, 0.55, 0.7, 0.9], - topology=[2, 1, 2, 1, 2, 1], - ) - comparison = paired_barrier_bootstrap( - inner, - outer, - candidate_inner, - candidate_outer, - nbins=2, - replicates=50, - seed=7, - ) - assert comparison["candidate"] < comparison["reference"] - assert comparison["change"] < 0.0 - assert comparison["paired_standard_error"] > 0.0 - - loss_run = base / "loss" - loss_run.mkdir() - endpoint = np.nextafter(0.02, 0.0) - np.savetxt( - loss_run / "times_lost.dat", - np.array([[1, 5e-4], [2, 5e-3], [3, endpoint], [4, endpoint]]), - ) - np.savetxt( - loss_run / "confined_fraction.dat", - np.array([[endpoint, 0.5, 0.0, 4]]), - ) - loss = classification_loss_metrics(loss_run) - assert loss["prompt_count"] == 1 - assert loss["total_count"] == 2 - assert loss["total_loss"] == 0.5 - - print("test_simple_barrier: all checks passed") - - -if __name__ == "__main__": - main() diff --git a/test_simple_direct.py b/test_simple_direct.py new file mode 100644 index 0000000..73bbf82 --- /dev/null +++ b/test_simple_direct.py @@ -0,0 +1,24 @@ +import numpy as np + +from simple_direct import DIRECT_NAMELIST, loss_windows + + +def test_direct_contract_uses_production_resolution_and_symplectic_euler(): + assert "npoiper2 = 256" in DIRECT_NAMELIST + assert "ns_s = 5" in DIRECT_NAMELIST + assert "ns_tp = 5" in DIRECT_NAMELIST + assert "multharm = 7" in DIRECT_NAMELIST + assert "integmode = 1" in DIRECT_NAMELIST + assert "fast_class = .False." in DIRECT_NAMELIST + + +def test_recorded_endpoint_is_censored_as_survival(): + endpoint = 0.09999999999999999 + metrics = loss_windows( + np.array([0.0005, 0.02, endpoint]), + prompt_time=0.001, + final_time=endpoint, + ) + assert metrics["prompt_count"] == 1 + assert metrics["late_count"] == 1 + assert metrics["total_count"] == 2 diff --git a/test_spatial_atlas.py b/test_spatial_atlas.py deleted file mode 100644 index 32d80a7..0000000 --- a/test_spatial_atlas.py +++ /dev/null @@ -1,81 +0,0 @@ -from pathlib import Path - -import numpy as np - -from spatial_atlas import ( - fixed_shell_nonideal_volumes, - load_spatial_atlas, - score_spatial_atlas, -) - - -def _write_surface(path: Path, surface: float, hole: slice) -> Path: - topology = np.ones((1, 2, 2, 8, 8), dtype=np.int8) - topology[:, :, :, hole, 2:5] = 2 - particle_index = np.arange(topology.size).reshape(topology.shape) - np.savez_compressed( - path, - topology=topology, - jpar=topology, - particle_index=particle_index, - weights=np.ones((2, 8, 8)) / 64.0, - lambda_values=np.array([0.5]), - shifts=np.array([0.0, 0.5]), - signs=np.array([1.0, -1.0]), - surface=np.array(surface), - simple_sha256=np.array("simple-hash"), - trace_time=np.array(0.02), - wout_sha256=np.array("wout-hash"), - ) - return path - - -def test_atlas_sorts_surfaces_and_scores_each_shift(tmp_path: Path) -> None: - outer = _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 4)) - inner = _write_surface(tmp_path / "inner.npz", 0.3, slice(1, 4)) - atlas = load_spatial_atlas([outer, inner]) - result = score_spatial_atlas(atlas, sigma_cells=0.5) - np.testing.assert_allclose(result.surfaces, [0.3, 0.8]) - assert result.score > 0.0 - assert result.shift_scores.shape == (2,) - assert result.shift_nonideal_volumes.shape == (2,) - assert result.shift_escape_volumes.shape == (2,) - assert result.shift_minimum_separator_widths.shape == (2,) - assert result.shift_mean_separator_widths.shape == (2,) - assert result.shift_open_channel_fractions.shape == (2,) - assert result.refinement_interval == (0.3, 0.8) - jpar_result = score_spatial_atlas(atlas, sigma_cells=0.5, classifier="jpar") - assert jpar_result.score == result.score - - -def test_misaligned_middle_surface_closes_channel(tmp_path: Path) -> None: - paths = [ - _write_surface(tmp_path / "inner.npz", 0.3, slice(1, 4)), - _write_surface(tmp_path / "middle.npz", 0.55, slice(5, 8)), - _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 4)), - ] - result = score_spatial_atlas(load_spatial_atlas(paths), sigma_cells=0.5) - assert result.score == 0.0 - - -def test_fixed_shell_integrates_only_the_declared_outer_band(tmp_path: Path) -> None: - birth = _write_surface(tmp_path / "birth.npz", 0.25, slice(0, 8)) - inner = _write_surface(tmp_path / "inner.npz", 0.675, slice(1, 3)) - outer = _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 5)) - atlas = load_spatial_atlas([outer, birth, inner]) - - result = fixed_shell_nonideal_volumes(atlas, "topology", 0.675, 0.8) - - np.testing.assert_allclose(result, 9.0 / 64.0) - - -def test_fixed_shell_requires_both_boundaries(tmp_path: Path) -> None: - paths = [ - _write_surface(tmp_path / "birth.npz", 0.25, slice(0, 8)), - _write_surface(tmp_path / "outer.npz", 0.8, slice(1, 5)), - ] - - with np.testing.assert_raises_regex(ValueError, "both fixed shell boundaries"): - fixed_shell_nonideal_volumes( - load_spatial_atlas(paths), "topology", 0.675, 0.8 - ) diff --git a/test_spatial_barrier.py b/test_spatial_barrier.py deleted file mode 100644 index 5b5d27f..0000000 --- a/test_spatial_barrier.py +++ /dev/null @@ -1,125 +0,0 @@ -import numpy as np - -from spatial_barrier import ( - periodic_components, - periodic_kernel_risk, - radial_band_features, - spatial_barrier_score, - strongest_channel, -) - - -def test_periodic_components_join_wrapped_hole() -> None: - mask = np.zeros((5, 6), dtype=bool) - mask[2, [0, 5]] = True - components, count = periodic_components(mask) - assert count == 1 - assert components[2, 0] == components[2, 5] == 1 - - -def test_kernel_risk_respects_periodicity_and_invalid_cells() -> None: - nonideal = np.zeros((5, 6), dtype=bool) - nonideal[2, 0] = True - valid = np.ones_like(nonideal) - valid[2, 1] = False - risk = periodic_kernel_risk(nonideal, valid, np.ones_like(nonideal)) - assert risk[2, 5] > risk[2, 3] - assert np.all((0.0 <= risk) & (risk <= 1.0)) - - -def test_aligned_holes_form_channel_and_misaligned_holes_do_not() -> None: - aligned = np.zeros((3, 8, 8), dtype=bool) - aligned[:, 2:5, 3:6] = True - risk = aligned.astype(float) - aligned_score = strongest_channel(aligned, risk, np.ones((8, 8))) - misaligned = aligned.copy() - misaligned[1] = np.roll(misaligned[1], 4, axis=0) - misaligned_score = strongest_channel( - misaligned, misaligned.astype(float), np.ones((8, 8)) - ) - assert aligned_score > 0.0 - assert misaligned_score == 0.0 - - -def test_duplicate_surface_does_not_change_bottleneck_capacity() -> None: - mask = np.zeros((3, 8, 8), dtype=bool) - mask[:, 1:4, 2:6] = True - baseline = strongest_channel(mask, mask.astype(float), np.ones((8, 8))) - refined = np.insert(mask, 1, mask[1], axis=0) - score = strongest_channel(refined, refined.astype(float), np.ones((8, 8))) - assert score == baseline - - -def test_spatial_score_uses_population_weights_and_reports_worst() -> None: - topology = np.ones((3, 2, 2, 8, 8), dtype=int) - topology[:, 0, 0, 1:5, 1:5] = 2 - topology[:, 1, 1, 2:4, 2:4] = 2 - valid = np.ones_like(topology, dtype=bool) - population = np.array([[3.0, 0.0], [0.0, 1.0]]) - result = spatial_barrier_score( - topology, - valid, - np.ones((8, 8)), - population, - sigma_cells=0.5, - ) - assert result.channel_scores[0, 0] > result.channel_scores[1, 1] > 0.0 - assert result.score < result.worst_channel - assert result.score > result.channel_scores[1, 1] - - -def test_radial_band_distinguishes_thin_and_thick_separators() -> None: - surfaces = np.linspace(0.3, 0.8, 5) - nonideal = np.ones((5, 6, 6), dtype=bool) - thin = nonideal.copy() - thin[2] = False - thick = nonideal.copy() - thick[1:4] = False - weights = np.ones_like(nonideal, dtype=float) / 36.0 - - thin_result = radial_band_features(thin, weights, surfaces) - thick_result = radial_band_features(thick, weights, surfaces) - - assert np.isclose(thin_result.minimum_separator_width, 0.125) - assert np.isclose(thick_result.minimum_separator_width, 0.375) - assert thick_result.nonideal_volume < thin_result.nonideal_volume - - -def test_radial_band_reports_zero_separator_for_connected_hole() -> None: - surfaces = np.array([0.3, 0.55, 0.8]) - nonideal = np.zeros((3, 6, 6), dtype=bool) - nonideal[:, 2:4, 1:3] = True - weights = np.ones_like(nonideal, dtype=float) / 36.0 - - result = radial_band_features(nonideal, weights, surfaces) - - assert result.minimum_separator_width == 0.0 - assert result.escape_volume > 0.0 - - -def test_unresolved_cells_do_not_supply_ideal_separator_width() -> None: - surfaces = np.array([0.3, 0.55, 0.8]) - nonideal = np.zeros((3, 6, 6), dtype=bool) - ideal = np.ones_like(nonideal) - ideal[1] = False - weights = np.ones_like(nonideal, dtype=float) / 36.0 - - result = radial_band_features(nonideal, weights, surfaces, ideal=ideal) - - assert result.minimum_separator_width == 0.0 - - -def test_radial_band_integrals_are_stable_under_exact_refinement() -> None: - surfaces = np.array([0.3, 0.55, 0.8]) - nonideal = np.zeros((3, 6, 6), dtype=bool) - nonideal[:, 1:4, 2:5] = True - weights = np.ones_like(nonideal, dtype=float) / 36.0 - baseline = radial_band_features(nonideal, weights, surfaces) - refined = radial_band_features( - np.insert(nonideal, 1, nonideal[0], axis=0), - np.insert(weights, 1, weights[0], axis=0), - np.array([0.3, 0.425, 0.55, 0.8]), - ) - - assert refined.nonideal_volume == baseline.nonideal_volume - assert refined.escape_volume == baseline.escape_volume diff --git a/test_spatial_grid.py b/test_spatial_grid.py deleted file mode 100644 index e62a653..0000000 --- a/test_spatial_grid.py +++ /dev/null @@ -1,133 +0,0 @@ -import numpy as np -from pathlib import Path - -import simple_barrier -from spatial_grid import ( - ChartMap, - _periodic_sample, - angular_grid, - calibrate_fixed_invariant, - fourier_field, - pitch_quantile_lambdas, - spatial_classify_namelist, - write_compatible_chartmap, -) - - -def test_pitch_quantiles_represent_uniform_absolute_pitch() -> None: - values = pitch_quantile_lambdas(9) - np.testing.assert_allclose(np.sort(np.sqrt(1.0 - values)), (np.arange(9) + 0.5) / 9) - assert np.all((0.0 < values) & (values < 1.0)) - - -def test_angular_grid_is_endpoint_excluded_and_shifted() -> None: - theta, zeta = angular_grid(4, 6, 2, 0.0) - shifted_theta, shifted_zeta = angular_grid(4, 6, 2, 0.5) - assert theta.shape == zeta.shape == (4, 6) - assert theta.max() < 2.0 * np.pi - assert zeta.max() < np.pi - np.testing.assert_allclose(shifted_theta - theta, np.pi / 4) - np.testing.assert_allclose(shifted_zeta - zeta, np.pi / 12) - - -def test_fourier_field_uses_boozer_phase_convention() -> None: - theta, zeta = angular_grid(5, 7, 2, 0.0) - value = fourier_field( - np.array([2.0, 3.0]), - np.array([0.0, 4.0]), - np.array([0, 1]), - np.array([0, 2]), - theta, - zeta, - ) - expected = 2.0 + 3.0 * np.cos(theta - 2.0 * zeta) + 4.0 * np.sin(theta - 2.0 * zeta) - np.testing.assert_allclose(value, expected) - - -def test_spatial_classifier_preserves_toroidal_launch_position(monkeypatch) -> None: - monkeypatch.setattr(simple_barrier, "reactor_scale", lambda _: (2.0, 3.0)) - text = spatial_classify_namelist( - particle_count=64, - surface=0.55, - wout=Path("wout.nc"), - trace_time=0.02, - ) - assert "startmode = 2" in text - assert "class_plot = .False." in text - assert "trace_time = 0.02" in text - assert "tcut = -1d0" in text - - -def test_spatial_classifier_uses_explicit_chartmap_scales(monkeypatch) -> None: - monkeypatch.setattr( - simple_barrier, - "reactor_scale", - lambda _: (_ for _ in ()).throw(AssertionError("must not inspect chartmap")), - ) - text = spatial_classify_namelist( - particle_count=64, - surface=0.55, - wout=Path("chartmap.nc"), - trace_time=0.02, - rz_scale=10.0, - b_scale=6.0, - ) - assert "vmec_RZ_scale = 10" in text - assert "vmec_B_scale = 6" in text - - -def test_chartmap_sampling_is_radial_linear_and_angular_periodic() -> None: - rho = np.array([0.25, 0.75]) - theta = 2.0 * np.pi * np.arange(4) / 4 - zeta = np.pi * np.arange(6) / 6 - radial, poloidal, toroidal = np.meshgrid(rho, theta, zeta, indexing="ij") - values = radial + np.cos(poloidal) + 2.0 * np.cos(2.0 * toroidal) - stored = np.transpose(values, (2, 1, 0)) - chartmap = ChartMap( - rho=rho, - theta=theta, - zeta=zeta, - xyz=np.zeros((3, len(zeta), len(theta), len(rho))), - bmod=stored, - nfp=2, - ) - query_theta = np.array([[0.0, 2.0 * np.pi]]) - query_zeta = np.array([[0.0, np.pi]]) - sampled = _periodic_sample( - stored, chartmap, 0.25, query_theta, query_zeta - ) - np.testing.assert_allclose(sampled, 3.5) - - -def test_modern_chartmap_copy_preserves_bytes(tmp_path: Path, monkeypatch) -> None: - source = tmp_path / "source.nc" - output = tmp_path / "output.nc" - source.write_bytes(b"exact modern chartmap") - monkeypatch.setattr( - "spatial_grid._reference_chartmap", - lambda _: __import__("contextlib").nullcontext(source), - ) - write_compatible_chartmap(source, output) - assert output.read_bytes() == source.read_bytes() - - -def test_invariant_calibration_uses_pinned_executable_field() -> None: - shape = (2, 2, 1, 1, 2) - particle_index = np.arange(np.prod(shape)).reshape(shape) - starts = np.zeros((particle_index.size, 5)) - starts[:, 3] = 1.0 - starts[:, 4] = np.tile([0.5, 0.5], particle_index.size // 2) - field = np.broadcast_to(np.array([5.0e4, 7.0e4]), shape) - classes = np.zeros((particle_index.size, 6)) - classes[:, 0] = np.arange(1, particle_index.size + 1) - classes[:, 2] = 0.75 / field.ravel() - design = { - "lambda": np.array([0.5, 1.0]), - "particle_index": particle_index, - "signs": np.array([1.0, -1.0]), - "start": starts, - } - calibrated = calibrate_fixed_invariant(design, classes) - assert calibrated["start"].shape[0] == 6 - np.testing.assert_allclose(calibrated["b"], [[[5.0, 7.0]]]) - assert np.count_nonzero(calibrated["particle_index"] < 0) == 2 diff --git a/test_threshold_loss.py b/test_threshold_loss.py deleted file mode 100644 index 25e2170..0000000 --- a/test_threshold_loss.py +++ /dev/null @@ -1,85 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import numpy as np -import pytest - -from evaluate_threshold_loss import parser, score_trace -from loss_threshold_objective import threshold_crossing, threshold_objective - - -def test_threshold_crossing_interpolates_monotone_curve() -> None: - curve = np.array( - [ - [0.00, 1.00, 0.00], - [0.01, 0.90, 0.00], - [0.02, 0.70, 0.00], - [0.03, 0.55, 0.00], - ] - ) - crossing = threshold_crossing(curve, 0.20) - assert crossing == pytest.approx(0.015) - assert threshold_crossing(curve, 0.50) is None - - -def test_threshold_objective_is_continuous_and_rewards_lower_completed_loss() -> None: - threshold = 0.38 - trace_time = 0.3 - at_crossing = threshold_objective( - threshold, trace_time, threshold, crossing_time=trace_time - ) - at_completion = threshold_objective( - threshold, trace_time, threshold, crossing_time=None - ) - better = threshold_objective(0.35, trace_time, threshold, crossing_time=None) - assert at_crossing == pytest.approx(at_completion) - assert better < at_completion - - -def test_threshold_objective_rejects_inconsistent_crossing() -> None: - with pytest.raises(ValueError, match="inconsistent"): - threshold_objective(0.2, 0.3, 0.38, crossing_time=0.1) - - -def test_threshold_evaluator_defaults_freeze_search_contract() -> None: - args = parser().parse_args( - [ - "--wout", - "/tmp/wout.nc", - "--out", - "/tmp/output", - "--simple-executable", - "/tmp/simple.x", - "--simple-sha256", - "0" * 64, - "--wout-sha256", - "1" * 64, - ] - ) - assert args.particles == 1024 - assert args.trace_time == 0.3 - assert args.loss_threshold == 0.38 - assert args.prompt_time == 1.0e-3 - - -def test_full_trace_search_objective_is_total_loss() -> None: - args = parser().parse_args( - [ - "--wout", - "/tmp/wout.nc", - "--out", - "/tmp/output", - "--simple-executable", - "/tmp/simple.x", - "--simple-sha256", - "0" * 64, - "--wout-sha256", - "1" * 64, - ] - ) - curve = np.array([[0.001, 0.8, 0.0], [0.3, 0.55, 0.0]]) - - scores = score_trace(curve, 0.45, args) - - assert scores["objective"] == 0.45 - assert scores["threshold_score"] != scores["objective"] diff --git a/test_validate_classifier_heads.py b/test_validate_classifier_heads.py deleted file mode 100644 index bb8c989..0000000 --- a/test_validate_classifier_heads.py +++ /dev/null @@ -1,68 +0,0 @@ -import numpy as np - -from validate_classifier_heads import validate_predictions - - -def _labels() -> dict: - return { - "birth_surface": 0.25, - "candidates": { - "74": { - "wout_sha256": "w74", - "aggregate": { - "prompt": {"change": 0.078, "paired_se": 0.007}, - "late": {"change": -0.075, "paired_se": 0.007}, - }, - }, - "83": { - "wout_sha256": "w83", - "aggregate": { - "prompt": {"change": 0.040, "paired_se": 0.007}, - "late": {"change": -0.032, "paired_se": 0.007}, - }, - }, - "88": { - "wout_sha256": "w88", - "aggregate": { - "prompt": {"change": 0.033, "paired_se": 0.007}, - "late": {"change": -0.035, "paired_se": 0.007}, - }, - }, - }, - } - - -def _predictions() -> dict: - return { - "74": { - "wout_sha256": "w74", - "predictions": {"prompt": [0.08, 0.07], "late": [-0.08, -0.07]}, - "fractal_features": [], - }, - "83": { - "wout_sha256": "w83", - "predictions": {"prompt": [0.04, 0.04], "late": [-0.03, -0.03]}, - "fractal_features": [], - }, - "88": { - "wout_sha256": "w88", - "predictions": {"prompt": [0.03, 0.03], "late": [-0.04, -0.04]}, - "fractal_features": [], - }, - } - - -def test_heldout_gate_passes_shiftwise_sign_and_resolved_ordering() -> None: - result = validate_predictions(_labels(), _predictions()) - assert result["passes"] - assert result["prompt"]["passes"] - assert result["late"]["passes"] - assert np.allclose(result["late"]["ordering_spearman"], [1.0, 1.0]) - - -def test_heldout_gate_rejects_a_false_safe_shift() -> None: - predictions = _predictions() - predictions["74"]["predictions"]["prompt"][1] = -0.01 - result = validate_predictions(_labels(), predictions) - assert not result["passes"] - assert result["prompt"]["false_safe"] == [[False, True], [False, False], [False, False]] diff --git a/validate_classifier_heads.py b/validate_classifier_heads.py deleted file mode 100644 index 05a9a13..0000000 --- a/validate_classifier_heads.py +++ /dev/null @@ -1,125 +0,0 @@ -#!/usr/bin/env python3 -from __future__ import annotations - -import argparse -import json -from pathlib import Path - -import numpy as np -from scipy.stats import spearmanr - - -def _target_gate(target: str, rows: list[dict], predictions: np.ndarray) -> dict: - changes = np.asarray([row["aggregate"][target]["change"] for row in rows]) - errors = np.asarray([row["aggregate"][target]["paired_se"] for row in rows]) - significant = np.abs(changes) >= 2.0 * errors - sign_correct = np.ones_like(predictions, dtype=bool) - sign_correct[significant] = ( - np.sign(predictions[significant]) == np.sign(changes[significant, None]) - ) - false_safe = significant[:, None] & (changes[:, None] > 0.0) & (predictions <= 0.0) - resolved_pairs = [] - correct_pairs = [] - for left in range(len(rows)): - for right in range(left + 1, len(rows)): - if abs(changes[left] - changes[right]) < 2.0 * np.hypot( - errors[left], errors[right] - ): - continue - resolved_pairs.append([left, right]) - correct_pairs.append( - ( - np.sign(predictions[left] - predictions[right]) - == np.sign(changes[left] - changes[right]) - ).tolist() - ) - correlations = [ - float(spearmanr(predictions[:, shift], changes).statistic) - for shift in range(predictions.shape[1]) - ] - return { - "changes": changes.tolist(), - "paired_se": errors.tolist(), - "predictions": predictions.tolist(), - "sign_correct": sign_correct.tolist(), - "false_safe": false_safe.tolist(), - "resolved_ranking_pairs": resolved_pairs, - "resolved_ranking_correct": correct_pairs, - "ordering_spearman": correlations, - "passes": bool( - np.all(sign_correct) - and not np.any(false_safe) - and (not correct_pairs or np.all(correct_pairs)) - ), - } - - -def validate_predictions(labels: dict, predictions: dict[str, dict]) -> dict: - if float(labels["birth_surface"]) != 0.25: - raise ValueError("held-out labels must use birth surface s = 0.25") - if set(labels["candidates"]) != set(predictions): - raise ValueError("held-out label and prediction candidates differ") - candidates = sorted(predictions, key=int) - rows = [labels["candidates"][candidate] for candidate in candidates] - arrays = {"prompt": [], "late": []} - for candidate, row in zip(candidates, rows, strict=True): - prediction = predictions[candidate] - if prediction.get("fractal_features") != []: - raise ValueError("fractal features are forbidden") - if prediction["wout_sha256"] != row["wout_sha256"]: - raise ValueError(f"candidate {candidate} equilibrium differs from labels") - for target in arrays: - values = np.asarray(prediction["predictions"][target], dtype=float) - if values.shape != (2,) or not np.all(np.isfinite(values)): - raise ValueError(f"candidate {candidate} {target} prediction is invalid") - arrays[target].append(values) - gates = { - target: _target_gate(target, rows, np.asarray(values)) - for target, values in arrays.items() - } - return { - "schema_name": "alpha-loss.classifier-proxy-heldout-validation", - "schema_version": 1, - "candidates": candidates, - **gates, - "passes": bool(all(gate["passes"] for gate in gates.values())), - "fractal_features": [], - } - - -def _load_predictions(values: list[str]) -> dict[str, dict]: - result = {} - for value in values: - candidate, separator, path = value.partition("=") - if not separator or not candidate or candidate in result: - raise ValueError("predictions must be unique CANDIDATE=PATH values") - result[candidate] = json.loads(Path(path).read_text()) - return result - - -def parser() -> argparse.ArgumentParser: - root = argparse.ArgumentParser() - root.add_argument("--frozen-heads", type=Path, required=True) - root.add_argument("--labels", type=Path, required=True) - root.add_argument("--prediction", action="append", required=True) - root.add_argument("--out", type=Path, required=True) - root.add_argument("--frozen-out", type=Path, required=True) - return root - - -def main() -> None: - args = parser().parse_args() - frozen = json.loads(args.frozen_heads.read_text()) - if frozen.get("fractal_features") != []: - raise ValueError("fractal features are forbidden") - result = validate_predictions( - json.loads(args.labels.read_text()), _load_predictions(args.prediction) - ) - frozen["heldout_status"] = "passed" if result["passes"] else "failed" - frozen["heldout_validation"] = str(args.out.resolve()) - args.out.write_text(json.dumps(result, indent=2, sort_keys=True) + "\n") - args.frozen_out.write_text(json.dumps(frozen, indent=2, sort_keys=True) + "\n") - - -if __name__ == "__main__": - main() From 62fcea102a880a855ad4bf0c550838d41f02c419 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 22:16:55 +0200 Subject: [PATCH 094/112] Add Raw Optimizer Comparison --- raw_fourier_surface.py | 112 ++++++++++++++ run_optimizer_comparison.py | 291 ++++++++++++++++++++++++++++++++++++ simple_direct.py | 2 +- test_raw_fourier_surface.py | 23 +++ test_simple_direct.py | 2 +- 5 files changed, 428 insertions(+), 2 deletions(-) create mode 100644 raw_fourier_surface.py create mode 100755 run_optimizer_comparison.py create mode 100644 test_raw_fourier_surface.py diff --git a/raw_fourier_surface.py b/raw_fourier_surface.py new file mode 100644 index 0000000..6928ca4 --- /dev/null +++ b/raw_fourier_surface.py @@ -0,0 +1,112 @@ +"""Non-data-informed low-order Fourier coordinates for optimizer comparisons.""" + +from __future__ import annotations + +import json +import re +from pathlib import Path + +import numpy as np + +from data_informed_surface import _enforce_radii +from generate_vmec_audit_inputs import file_sha256, normalize_vmec_input + +_MODE = re.compile(r"(?:.*:)?(rc|zs)\((\d+),(-?\d+)\)$") + + +def raw_coordinate_contract(base_input: Path, max_mode: int = 2) -> dict: + from simsopt.mhd import Vmec + + vmec = Vmec(str(Path(base_input).resolve()), verbose=False) + surface = vmec.boundary + surface.fix_all() + surface.fixed_range( + mmin=0, + mmax=max_mode, + nmin=-max_mode, + nmax=max_mode, + fixed=False, + ) + surface.fix("rc(0,0)") + names = [name.split(":", 1)[-1] for name in surface.dof_names] + center = np.asarray(surface.x, dtype=float) + scales = np.asarray([_mode_scale(name) for name in names]) + return { + "schema_name": "alpha-loss.raw-fourier-contract", + "schema_version": 1, + "base_input_sha256": file_sha256(base_input), + "max_mode": max_mode, + "major_radius": float(surface.major_radius()), + "minor_radius": float(surface.minor_radius()), + "names": names, + "center": center.tolist(), + "half_width": scales.tolist(), + } + + +def write_raw_candidate( + base_input: Path, + contract: dict, + unit_x: np.ndarray, + candidate_id: int, + output: Path, +) -> dict: + from simsopt.mhd import Vmec + + unit = np.asarray(unit_x, dtype=float) + dimension = len(contract["names"]) + if ( + unit.shape != (dimension,) + or not np.isfinite(unit).all() + or np.any((unit < 0.0) | (unit > 1.0)) + ): + raise ValueError("raw Fourier coordinates must lie in the unit box") + if file_sha256(base_input) != contract["base_input_sha256"]: + raise ValueError("raw Fourier base input hash differs") + vmec = Vmec(str(Path(base_input).resolve()), verbose=False) + surface = vmec.boundary + values = np.asarray(contract["center"]) + (2.0 * unit - 1.0) * np.asarray( + contract["half_width"] + ) + surface.unfix_all() + for name, value in zip(contract["names"], values, strict=True): + surface.set(name, float(value)) + _enforce_radii( + surface, + float(contract["major_radius"]), + float(contract["minor_radius"]), + ) + name = f"candidate-{candidate_id:08d}" + target = Path(output) + target.mkdir(parents=True, exist_ok=False) + request = { + "candidate_id": candidate_id, + "unit_x": unit.tolist(), + "case": name, + } + (target / "request.json").write_text( + json.dumps(request, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + if surface.is_self_intersecting(): + request.update({"status": "failed", "failure_kind": "self_intersection"}) + return request + input_path = target / f"input.{name}" + vmec.write_input(str(input_path)) + normalize_vmec_input(input_path) + request.update( + { + "status": "ready", + "input": input_path.name, + "input_sha256": file_sha256(input_path), + } + ) + return request + + +def _mode_scale(name: str) -> float: + match = _MODE.fullmatch(name) + if match is None: + raise ValueError(f"unexpected Fourier degree of freedom {name}") + m = int(match.group(2)) + n = int(match.group(3)) + return 0.05 / (1.0 + m + abs(n)) diff --git a/run_optimizer_comparison.py b/run_optimizer_comparison.py new file mode 100755 index 0000000..0e8852a --- /dev/null +++ b/run_optimizer_comparison.py @@ -0,0 +1,291 @@ +#!/usr/bin/env python3 +"""Run one raw-Fourier optimizer against externally scheduled direct evaluations.""" + +from __future__ import annotations + +import argparse +import json +import os +import subprocess +from pathlib import Path + +import numpy as np + +from raw_fourier_surface import raw_coordinate_contract, write_raw_candidate + + +class ClusterObjective: + def __init__(self, args: argparse.Namespace, contract: dict): + self.args = args + self.contract = contract + self.root = args.root.resolve() + self.method_root = self.root / args.method + self.method_root.mkdir(parents=True, exist_ok=False) + self.ledger_path = self.method_root / "ledger.json" + self.records: list[dict] = [] + + def __call__(self, unit_x) -> float: + if len(self.records) >= self.args.budget: + return min(row["penalized_value"] for row in self.records) + candidate_id = len(self.records) + unit = np.clip(np.asarray(unit_x, dtype=float), 0.0, 1.0) + wave = f"{self.args.method}/eval-{candidate_id:03d}" + wave_root = self.root / wave + case_name = f"candidate-{candidate_id:08d}" + case_root = wave_root / "candidates" / case_name + generated = write_raw_candidate( + self.args.base_input, + self.contract, + unit, + candidate_id, + case_root, + ) + if generated["status"] != "ready": + response = { + "candidate_id": candidate_id, + "unit_x": unit.tolist(), + "status": "failed", + "failure_kind": generated["failure_kind"], + "observation": None, + } + (case_root / "response.json").write_text( + json.dumps(response, indent=2, sort_keys=True) + "\n" + ) + return self._record(response, None) + relative = f"{case_name}/{generated['input']}" + (wave_root / "manifest.tsv").write_text( + f"{case_name}\t{relative}\t{generated['input_sha256']}\n" + ) + (wave_root / "logs").mkdir() + remote_wave = f"{self.args.remote}/campaign/{wave}" + _run(["ssh", self.args.host, "mkdir", "-p", f"{remote_wave}/logs"]) + _run( + [ + "rsync", + "-az", + "--exclude", + "logs/", + f"{wave_root}/", + f"{self.args.host}:{remote_wave}/", + ] + ) + submitted = subprocess.run( + [ + "ssh", + self.args.host, + "cd", + self.args.remote, + "&&", + "sbatch", + "--wait", + "--parsable", + f"--export=ALL,METHOD={self.args.method},EVAL={candidate_id:03d}", + f"--output={remote_wave}/logs/%j.out", + "run_single.sbatch", + ], + text=True, + capture_output=True, + check=False, + ) + job_id = submitted.stdout.strip().split(";", 1)[0] + (wave_root / "job.id").write_text(job_id + "\n") + _run( + [ + "rsync", + "-az", + f"{self.args.host}:{remote_wave}/candidates/", + f"{wave_root}/candidates/", + ] + ) + response_path = case_root / "response.json" + if not response_path.exists(): + response = { + "candidate_id": candidate_id, + "unit_x": unit.tolist(), + "status": "failed", + "failure_kind": "scheduler_failure", + "observation": None, + } + else: + response = json.loads(response_path.read_text()) + return self._record(response, job_id) + + def _record(self, response: dict, job_id: str | None) -> float: + observation = response.get("observation") + if observation is None: + penalty = 2.0 + else: + violation = np.maximum(np.asarray(observation["constraints"]), 0.0) + penalty = float(observation["value"] + 10.0 * np.dot(violation, violation)) + record = { + "evaluation_id": len(self.records), + "job_id": job_id, + "unit_x": response["unit_x"], + "status": response["status"], + "failure_kind": response.get("failure_kind"), + "observation": observation, + "penalized_value": penalty, + } + self.records.append(record) + _atomic_json( + self.ledger_path, + { + "schema_name": "alpha-loss.optimizer-comparison-ledger", + "schema_version": 1, + "method": self.args.method, + "budget": self.args.budget, + "seed": self.args.seed, + "records": self.records, + }, + ) + return penalty + + +def run_turbo( + objective: ClusterObjective, args: argparse.Namespace, dimension: int +) -> dict: + from simsopt_dfo.scbo_checkpoint import ( + complete_candidates, + issue_candidates, + prime_state, + write_checkpoint, + ) + + anchor = np.full(dimension, 0.5) + objective(anchor) + response = _response_from_record(objective.records[0]) + state = prime_state( + { + "dimension": dimension, + "constraint_count": 2, + "budget": args.budget, + "seed": args.seed, + "workers": 1, + "initial_points": min(2 * dimension, args.budget - 1), + "initial_length": 0.8, + }, + [response], + ) + checkpoint = objective.method_root / "state.json" + while len(objective.records) < args.budget: + state, requests = issue_candidates(state) + request = requests[0] + objective(request["unit_x"]) + state = complete_candidates( + state, [_response_from_record(objective.records[-1])] + ) + write_checkpoint(checkpoint, state) + best = min( + (row for row in objective.records if row["observation"] is not None), + key=lambda row: row["penalized_value"], + ) + return {"best": best, "trust_region": state["trust_region"]} + + +def run_dual_annealing( + objective: ClusterObjective, args: argparse.Namespace, dimension: int +) -> dict: + from scipy.optimize import dual_annealing + + result = dual_annealing( + objective, + [(0.0, 1.0)] * dimension, + x0=np.full(dimension, 0.5), + seed=args.seed, + maxiter=10_000, + maxfun=args.budget, + no_local_search=False, + ) + return { + "best": min(objective.records, key=lambda row: row["penalized_value"]), + "termination": {"message": str(result.message), "nfev": int(result.nfev)}, + } + + +def run_bobyqa( + objective: ClusterObjective, args: argparse.Namespace, dimension: int +) -> dict: + import pybobyqa + + result = pybobyqa.solve( + objective, + np.full(dimension, 0.5), + bounds=(np.zeros(dimension), np.ones(dimension)), + maxfun=args.budget, + rhobeg=0.2, + rhoend=0.01, + seek_global_minimum=False, + print_progress=False, + ) + return { + "best": min(objective.records, key=lambda row: row["penalized_value"]), + "termination": {"message": str(result.msg), "nfev": int(result.nf)}, + } + + +def _response_from_record(record: dict) -> dict: + return { + "candidate_id": record["evaluation_id"], + "unit_x": record["unit_x"], + "status": record["status"], + "failure_kind": record["failure_kind"], + "observation": record["observation"], + } + + +def _atomic_json(path: Path, document: dict) -> None: + temporary = path.with_suffix(".tmp") + temporary.write_text( + json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + os.replace(temporary, path) + + +def _run(command: list[str]) -> None: + subprocess.run(command, check=True) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument( + "--method", choices=("turbo", "dual-annealing", "bobyqa"), required=True + ) + root.add_argument("--root", type=Path, required=True) + root.add_argument("--base-input", type=Path, required=True) + root.add_argument("--budget", type=int, default=64) + root.add_argument("--seed", type=int, required=True) + root.add_argument("--host", default="acluster") + root.add_argument("--remote", default="/home/ert/runs/alpha-optimizer-methods-v1") + return root + + +def main() -> None: + args = parser().parse_args() + contract = raw_coordinate_contract(args.base_input) + args.root.mkdir(parents=True, exist_ok=True) + contract_path = args.root / "raw-fourier-contract.json" + if contract_path.exists() and json.loads(contract_path.read_text()) != contract: + raise ValueError("raw Fourier comparison contract changed") + contract_path.write_text(json.dumps(contract, indent=2, sort_keys=True) + "\n") + objective = ClusterObjective(args, contract) + runners = { + "turbo": run_turbo, + "dual-annealing": run_dual_annealing, + "bobyqa": run_bobyqa, + } + result = runners[args.method](objective, args, len(contract["names"])) + _atomic_json( + objective.method_root / "result.json", + { + "schema_name": "alpha-loss.optimizer-comparison-result", + "schema_version": 1, + "method": args.method, + "budget": args.budget, + "seed": args.seed, + **result, + }, + ) + + +if __name__ == "__main__": + main() diff --git a/simple_direct.py b/simple_direct.py index 2b9c2b9..58d4947 100644 --- a/simple_direct.py +++ b/simple_direct.py @@ -30,7 +30,7 @@ npoiper2 = 256 ns_s = 5 ns_tp = 5 - multharm = 7 + multharm = 5 isw_field_type = 2 integmode = 1 relerr = 1d-13 diff --git a/test_raw_fourier_surface.py b/test_raw_fourier_surface.py new file mode 100644 index 0000000..b706ee2 --- /dev/null +++ b/test_raw_fourier_surface.py @@ -0,0 +1,23 @@ +from pathlib import Path + +import numpy as np + +from raw_fourier_surface import _mode_scale, raw_coordinate_contract + + +BASE = Path( + "/home/ert/proj/alpha-loss-optimization-data/optimization/" + "local_search_20260711/base/candidate/input.vmec" +) + + +def test_raw_contract_matches_rogerio_low_order_dimension(): + contract = raw_coordinate_contract(BASE) + assert len(contract["names"]) == 24 + assert contract["max_mode"] == 2 + assert len(contract["center"]) == len(contract["half_width"]) == 24 + + +def test_mode_box_decays_with_harmonic_order(): + assert np.isclose(_mode_scale("rc(0,1)"), 0.025) + assert _mode_scale("zs(2,2)") < _mode_scale("zs(1,0)") diff --git a/test_simple_direct.py b/test_simple_direct.py index 73bbf82..3e9f12c 100644 --- a/test_simple_direct.py +++ b/test_simple_direct.py @@ -7,7 +7,7 @@ def test_direct_contract_uses_production_resolution_and_symplectic_euler(): assert "npoiper2 = 256" in DIRECT_NAMELIST assert "ns_s = 5" in DIRECT_NAMELIST assert "ns_tp = 5" in DIRECT_NAMELIST - assert "multharm = 7" in DIRECT_NAMELIST + assert "multharm = 5" in DIRECT_NAMELIST assert "integmode = 1" in DIRECT_NAMELIST assert "fast_class = .False." in DIRECT_NAMELIST From 18f7a9e88625443213740d60ce1cb003928b0ba7 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 22:18:05 +0200 Subject: [PATCH 095/112] Remove Chart Dependency From Raw Search --- raw_fourier_surface.py | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/raw_fourier_surface.py b/raw_fourier_surface.py index 6928ca4..ae1a50b 100644 --- a/raw_fourier_surface.py +++ b/raw_fourier_surface.py @@ -7,8 +7,8 @@ from pathlib import Path import numpy as np +from scipy import optimize -from data_informed_surface import _enforce_radii from generate_vmec_audit_inputs import file_sha256, normalize_vmec_input _MODE = re.compile(r"(?:.*:)?(rc|zs)\((\d+),(-?\d+)\)$") @@ -110,3 +110,17 @@ def _mode_scale(name: str) -> float: m = int(match.group(2)) n = int(match.group(3)) return 0.05 / (1.0 + m + abs(n)) + + +def _enforce_radii(surface, major_radius: float, minor_radius: float) -> None: + target_aspect = major_radius / minor_radius + + def residual(value): + dofs = surface.x.copy() + dofs[0] = value + surface.x = dofs + return surface.aspect_ratio() - target_aspect + + root = optimize.newton(residual, x0=major_radius) + residual(root) + surface.x = surface.x * (minor_radius / surface.minor_radius()) From f27a74727c0585a806c54c2465b7d9dc2925a642 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 15 Jul 2026 22:18:30 +0200 Subject: [PATCH 096/112] Make Raw Search Environment Independent --- raw_fourier_surface.py | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/raw_fourier_surface.py b/raw_fourier_surface.py index ae1a50b..061773b 100644 --- a/raw_fourier_surface.py +++ b/raw_fourier_surface.py @@ -3,14 +3,13 @@ from __future__ import annotations import json +import hashlib import re from pathlib import Path import numpy as np from scipy import optimize -from generate_vmec_audit_inputs import file_sha256, normalize_vmec_input - _MODE = re.compile(r"(?:.*:)?(rc|zs)\((\d+),(-?\d+)\)$") @@ -124,3 +123,16 @@ def residual(value): root = optimize.newton(residual, x0=major_radius) residual(root) surface.x = surface.x * (minor_radius / surface.minor_radius()) + + +def file_sha256(path: Path) -> str: + digest = hashlib.sha256() + with Path(path).open("rb") as stream: + for block in iter(lambda: stream.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def normalize_vmec_input(path: Path) -> None: + lines = [line.rstrip() for line in Path(path).read_text().splitlines()] + Path(path).write_text("\n".join(lines).rstrip() + "\n") From 15d059d81678e64f5f5107d3d26f870b4117cd54 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 20:38:00 +0200 Subject: [PATCH 097/112] Optimize Barrier Overlap With Fast Classification The 2026-07 conclusion that the fast classifier is slower than direct loss tracing rested on three configuration faults, not on physics. class_plot was .True. in every commit of the old simple_barrier.py. The early exit in SIMPLE's classification.f90 requires .not. class_plot, so no orbit ever left early and every trace ran to trace_time. The later spatial-grid path set class_plot = .False. but also tcut = -1d0, which disabled the classifier outright, since fast_class was absent from SIMPLE's dispatch predicate until itpplasma/SIMPLE#512. The birth-surface run also traced passing particles that the overlap metric then discards, three quarters of the budget, and the surfaces carried far more orbit-seconds than the direct objective they were meant to replace. This objective pins fast_class = .True., class_plot = .False., tcut = -1d0 and notrace_passing = 1 on both surfaces, so resolved orbits exit after nturns tips and no fractal cut runs. Starting points are a deterministic 1024-point (theta, zeta, pitch) product grid per surface rather than random draws, so candidates are compared at identical phase-space points. Bin edges are anchored to the reactor field instead of the common mu range of the two samples. Deriving them from the samples, as before, moved the boundaries with the candidate geometry and made the metric discontinuous in the design variables. Prompt losses carry classifier code 0, not 2, so they are invisible to the overlap. They enter as a third constraint rather than a weighted penalty, which keeps the objective a clean test of the proxy. validate_barrier_optimum.py closes the loop by tracing the winning configuration and the anchor at the direct contract, 100 ms and 256 particles at s = 0.25. Runs use the midpoint symplectic integrator in Boozer coordinates. --- barrier_overlap.py | 440 ++++++++++++++++++++++++++++ build_barrier_scbo_response.py | 129 ++++++++ evaluate_barrier_overlap.py | 71 +++++ run_barrier_candidate.sh | 81 +++++ run_optimizer_comparison.py | 20 +- test_barrier_overlap.py | 160 ++++++++++ test_build_barrier_scbo_response.py | 104 +++++++ test_validate_barrier_optimum.py | 48 +++ validate_barrier_optimum.py | 129 ++++++++ 9 files changed, 1178 insertions(+), 4 deletions(-) create mode 100644 barrier_overlap.py create mode 100644 build_barrier_scbo_response.py create mode 100644 evaluate_barrier_overlap.py create mode 100755 run_barrier_candidate.sh create mode 100644 test_barrier_overlap.py create mode 100644 test_build_barrier_scbo_response.py create mode 100644 test_validate_barrier_optimum.py create mode 100644 validate_barrier_optimum.py diff --git a/barrier_overlap.py b/barrier_overlap.py new file mode 100644 index 0000000..d5aa2e9 --- /dev/null +++ b/barrier_overlap.py @@ -0,0 +1,440 @@ +"""Barrier-overlap proxy from SIMPLE fast orbit classification. + +The metric is the mu-resolved barrier-breach fraction: the share of +birth-surface trapped particles that are chaotic at birth and whose magnetic +moment lands in a mu region that is also chaotic at the barrier surface. Lower +is better. + +Three corrections against the 2026-07 campaign, which concluded the fast +classifier was slower than direct loss tracing: + +1. ``class_plot`` stays ``.False.``. The early exit in SIMPLE's + classification.f90 requires ``.not. class_plot``; with it set, no orbit ever + exits early and every trace runs to ``trace_time``. The old namelist had it + ``.True.`` in every commit of its history. +2. ``tcut = -1d0`` with ``fast_class = .True.``. This needs SIMPLE with the + standalone-dispatch fix (PR #512): before it, that combination silently + disabled the classifier and wrote no ``class_parts.dat``. It is the only + configuration that classifies without the Minkowski fractal cut, which + fires at ``kt == ntcut``. +3. ``notrace_passing = 1`` on *both* surfaces. The overlap masks everything by + the trapped flag, so passing particles at the birth surface were traced for + nothing and cost three quarters of the old budget. ``trap_par`` is computed + before the skip and written for every particle, so the trapped mask is + unaffected. + +Starting points are a deterministic product grid rather than random draws, so +the same phase-space points are compared across candidate designs. + +``class_parts.dat`` columns: idx, s, perp_inv, jpar, topology, fractal, with +codes 0 = prompt loss or unresolved, 1 = regular/ideal, 2 = chaotic/non-ideal. +""" + +from __future__ import annotations + +import hashlib +import os +import shutil +import subprocess +import tempfile +from pathlib import Path + +import numpy as np + +CLASS_COLUMN = {"jpar": 3, "topology": 4} + +A_TARGET = 1.704 +B_TARGET = 5.865 + +#: Boozer field, midpoint symplectic integrator. Pinned for every run. +ISW_FIELD_TYPE_BOOZER = 2 +INTEGMODE_MIDPOINT = 3 + +CLASSIFY_NAMELIST = """&config + netcdffile = 'wout.nc' + startmode = 2 + num_surf = 1 + notrace_passing = 1 + ntestpart = {n} + trace_time = {ttime} + sbeg = {sbeg}d0 + contr_pp = -1.0d10 + n_e = 2 + n_d = 4 + facE_al = 1.0d0 + npoiper = 100 + npoiper2 = 256 + ns_s = 5 + ns_tp = 5 + multharm = 5 + isw_field_type = {field_type} + integmode = {integmode} + relerr = 1d-13 + nturns = {nturns} + tcut = -1d0 + vmec_RZ_scale = {rz} + vmec_B_scale = {b} + class_plot = .False. + fast_class = .True. + swcoll = .False. + deterministic = .True. + ran_seed = {seed} +/ +""" + + +def find_simple_x(explicit: str | os.PathLike | None = None) -> Path: + if explicit is not None: + path = Path(explicit) + if not path.exists(): + raise FileNotFoundError(path) + return path + environment = os.environ.get("SIMPLE_X") or os.environ.get("SIMPLE_EXE") + if environment: + path = Path(environment) + if not path.exists(): + raise FileNotFoundError(path) + return path + for candidate in ( + Path.home() / "code" / "SIMPLE" / "build" / "simple.x", + Path.home() / "bin" / "simple.x", + ): + if candidate.exists(): + return candidate + installed = shutil.which("simple.x") + if installed: + return Path(installed) + raise FileNotFoundError("Could not locate SIMPLE executable") + + +def file_sha256(path: str | os.PathLike) -> str: + digest = hashlib.sha256() + with Path(path).open("rb") as handle: + for block in iter(lambda: handle.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: + """Return scales that put a VMEC equilibrium at the ARIES-CS point.""" + from scipy.io import netcdf_file + + with netcdf_file(str(wout_path), "r", mmap=False) as dataset: + minor_radius = float(dataset.variables["Aminor_p"][()]) + mean_field = float(dataset.variables["volavgB"][()]) + return A_TARGET / minor_radius, B_TARGET / abs(mean_field) + + +def pitch_grid(count: int) -> np.ndarray: + """Signed pitch values whose squares are uniform in quantile. + + Uniform spacing in ``lambda**2`` spreads points evenly in magnetic moment + at fixed field strength, which is the variable the overlap metric bins. + """ + if count <= 0 or count % 2 != 0: + raise ValueError("pitch count must be positive and even") + half = count // 2 + magnitude = np.sqrt((np.arange(half, dtype=float) + 0.5) / half) + return np.sort(np.concatenate((-magnitude, magnitude))) + + +def starting_grid( + surface: float, *, ntheta: int, nzeta: int, npitch: int, nfp: int +) -> np.ndarray: + """Deterministic (theta, zeta, pitch) product grid in VMEC coordinates. + + Columns match SIMPLE's ``start.dat``: s, theta, varphi, v/v0, v_par/v. + Angles are cell-centred so no point sits on a symmetry plane, and zeta + spans one field period since the equilibrium repeats. + """ + if not 0.0 < surface < 1.0: + raise ValueError("birth surface must lie inside the plasma") + if min(ntheta, nzeta, npitch) <= 0 or nfp <= 0: + raise ValueError("grid counts and field-period number must be positive") + theta = 2.0 * np.pi * (np.arange(ntheta) + 0.5) / ntheta + zeta = 2.0 * np.pi * (np.arange(nzeta) + 0.5) / (nfp * nzeta) + pitch = pitch_grid(npitch) + mesh = np.stack( + np.meshgrid(theta, zeta, pitch, indexing="ij"), axis=-1 + ).reshape(-1, 3) + rows = np.empty((mesh.shape[0], 5), dtype=float) + rows[:, 0] = surface + rows[:, 1] = mesh[:, 0] + rows[:, 2] = mesh[:, 1] + rows[:, 3] = 1.0 + rows[:, 4] = mesh[:, 2] + return rows + + +def field_periods(wout_path: str | os.PathLike) -> int: + from scipy.io import netcdf_file + + with netcdf_file(str(wout_path), "r", mmap=False) as dataset: + return int(dataset.variables["nfp"][()]) + + +def load_classification( + run: Path, column: int +) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + """Return (perp_inv, class code, trapped mask) for one classification run. + + ``trap_par`` is column 3 of ``times_lost.dat`` and is written for every + particle, including the passing ones skipped by ``notrace_passing``. + """ + classes = np.loadtxt(run / "class_parts.dat", ndmin=2) + particles = np.loadtxt(run / "times_lost.dat", ndmin=2) + if classes.shape[0] != particles.shape[0]: + raise ValueError(f"classification particle count mismatch in {run}") + if not np.array_equal( + classes[:, 0].astype(int), particles[:, 0].astype(int) + ): + raise ValueError(f"classification particle indices mismatch in {run}") + if classes.shape[1] <= column or particles.shape[1] < 3: + raise ValueError(f"classification output is missing columns in {run}") + return classes[:, 2], classes[:, column].astype(int), particles[:, 2] > 0.0 + + +def barrier_overlap_samples( + mu_inner: np.ndarray, + class_inner: np.ndarray, + trapped_inner: np.ndarray, + mu_outer: np.ndarray, + class_outer: np.ndarray, + trapped_outer: np.ndarray, + *, + edges: np.ndarray, +) -> float: + """Sum over mu bins of P(chaotic at birth) * F(chaotic at barrier). + + ``edges`` is supplied by the caller rather than derived from the samples. + Deriving them from the common mu range, as the 2026-07 version did, moves + the bin boundaries with the candidate geometry and makes the metric + discontinuous in the design variables. + """ + edges = np.asarray(edges, dtype=float) + if edges.ndim != 1 or edges.size < 2 or not np.all(np.diff(edges) > 0.0): + raise ValueError("mu bin edges must be increasing and at least two") + if trapped_inner.sum() == 0 or trapped_outer.sum() == 0: + return float("nan") + inner_total = int(trapped_inner.sum()) + nbins = edges.size - 1 + overlap = 0.0 + for index in range(nbins): + low, high = edges[index], edges[index + 1] + last = index == nbins - 1 + in_inner = (mu_inner >= low) & ( + mu_inner <= high if last else mu_inner < high + ) + in_outer = (mu_outer >= low) & ( + mu_outer <= high if last else mu_outer < high + ) + inner = trapped_inner & in_inner + outer = trapped_outer & in_outer + if inner.sum() == 0 or outer.sum() == 0: + continue + birth_chaotic = float((class_inner[inner] == 2).sum()) / inner_total + barrier_breach = float((class_outer[outer] == 2).sum()) / int(outer.sum()) + overlap += birth_chaotic * barrier_breach + return float(overlap) + + +def fixed_mu_edges(b_scale: float, *, nbins: int) -> np.ndarray: + """Design-independent mu bin edges. + + ``perp_inv`` is ``v_perp**2 / B`` in SIMPLE's normalised units, so for a + normalised speed of one it is bounded by ``1 / B_min``. Anchoring the + edges to the reactor field rather than to the sample range keeps the bins + identical across candidates, which is what the optimizer needs. + """ + if nbins <= 0 or not np.isfinite(b_scale) or b_scale <= 0.0: + raise ValueError("bin count and field scale must be positive") + return np.linspace(0.0, 1.0 / B_TARGET, nbins + 1) + + +def classification_loss_metrics( + run: Path, *, prompt_time: float, trace_time: float +) -> dict[str, float | int]: + """Loss fractions from a classification run. + + Passing particles are skipped and recorded with ``times_lost = -1``, so + they count as confined. That is a bias only to the extent that passing + particles are actually lost, which is negligible at reactor scale on this + time scale, and it is what makes the run cheap. + """ + particles = np.loadtxt(run / "times_lost.dat", ndmin=2) + if particles.ndim != 2 or particles.shape[1] < 2: + raise ValueError(f"invalid times_lost.dat in {run}") + if not 0.0 < prompt_time < trace_time: + raise ValueError("loss windows require 0 < prompt < trace") + times = particles[:, 1] + prompt = (times > 0.0) & (times <= prompt_time) + late = (times > prompt_time) & (times < trace_time) + count = times.size + return { + "particles": int(count), + "prompt_count": int(prompt.sum()), + "late_count": int(late.sum()), + "prompt_loss": float(prompt.mean()), + "late_loss": float(late.mean()), + "total_loss": float((prompt | late).mean()), + } + + +def run_classification( + wout_path: str | os.PathLike, + *, + surface: float, + starts: np.ndarray, + rz_scale: float, + b_scale: float, + trace_time: float, + nturns: int, + seed: int, + workdir: Path, + simple_executable: str | os.PathLike | None = None, + timeout_s: float = 3600.0, +) -> Path: + starts = np.asarray(starts, dtype=float) + if starts.ndim != 2 or starts.shape[1] != 5: + raise ValueError("starting points must have five columns") + simple_x = find_simple_x(simple_executable) + workdir.mkdir(parents=True, exist_ok=True) + shutil.copyfile(wout_path, workdir / "wout.nc") + np.savetxt(workdir / "start.dat", starts, fmt="%.17e") + (workdir / "simple.in").write_text( + CLASSIFY_NAMELIST.format( + n=starts.shape[0], + ttime=_fortran_d(trace_time), + sbeg=_fortran_d(surface), + field_type=ISW_FIELD_TYPE_BOOZER, + integmode=INTEGMODE_MIDPOINT, + nturns=int(nturns), + rz=_fortran_d(rz_scale), + b=_fortran_d(b_scale), + seed=int(seed), + ) + ) + log_path = workdir / "simple_stdout.txt" + with log_path.open("w") as log: + completed = subprocess.run( + [str(simple_x)], + cwd=str(workdir), + stdout=log, + stderr=subprocess.STDOUT, + text=True, + timeout=timeout_s, + check=False, + ) + if completed.returncode != 0: + raise RuntimeError( + f"SIMPLE failed with exit code {completed.returncode}; see {log_path}" + ) + if not (workdir / "class_parts.dat").exists(): + raise FileNotFoundError( + f"{workdir / 'class_parts.dat'} is missing; SIMPLE must carry the " + "fast_class standalone dispatch fix" + ) + return workdir + + +def barrier_metrics( + wout_path: str | os.PathLike, + *, + expected_simple_sha256: str, + s_inner: float, + s_outer: float, + ntheta: int, + nzeta: int, + npitch: int, + nbins: int, + trace_time: float, + prompt_time: float, + nturns: int, + seed: int, + classifier: str = "topology", + simple_executable: str | os.PathLike | None = None, + keep_workdir: bool = False, + timeout_s: float = 3600.0, +) -> dict: + if classifier not in CLASS_COLUMN: + raise ValueError(f"unknown classifier {classifier}") + if not 0.0 < s_inner < s_outer < 1.0: + raise ValueError("barrier surfaces must satisfy 0 < inner < outer < 1") + simple_x = find_simple_x(simple_executable) + binary_hash = file_sha256(simple_x) + if binary_hash != expected_simple_sha256: + raise ValueError("unexpected SIMPLE executable hash") + rz_scale, b_scale = reactor_scale(wout_path) + nfp = field_periods(wout_path) + edges = fixed_mu_edges(b_scale, nbins=nbins) + base = Path(tempfile.mkdtemp(prefix="barrier_")) + try: + runs = {} + for label, surface in (("inner", s_inner), ("outer", s_outer)): + runs[label] = run_classification( + wout_path, + surface=surface, + starts=starting_grid( + surface, + ntheta=ntheta, + nzeta=nzeta, + npitch=npitch, + nfp=nfp, + ), + rz_scale=rz_scale, + b_scale=b_scale, + trace_time=trace_time, + nturns=nturns, + seed=seed, + workdir=base / label, + simple_executable=simple_x, + timeout_s=timeout_s, + ) + column = CLASS_COLUMN[classifier] + inner = load_classification(runs["inner"], column) + outer = load_classification(runs["outer"], column) + overlap = barrier_overlap_samples(*inner, *outer, edges=edges) + losses = classification_loss_metrics( + runs["inner"], prompt_time=prompt_time, trace_time=trace_time + ) + return { + "barrier_overlap": overlap, + "classifier": classifier, + "prompt_loss_inner": losses["prompt_loss"], + "short_loss_inner": losses["total_loss"], + "loss_metrics_inner": losses, + "trapped_inner": int(inner[2].sum()), + "trapped_outer": int(outer[2].sum()), + "chaotic_trapped_inner": _chaotic_fraction(inner), + "chaotic_trapped_outer": _chaotic_fraction(outer), + "particles_per_surface": ntheta * nzeta * npitch, + "mu_bin_edges": edges.tolist(), + "s_inner": float(s_inner), + "s_outer": float(s_outer), + "nfp": nfp, + "trace_time": float(trace_time), + "nturns": int(nturns), + "seed": int(seed), + "integmode": INTEGMODE_MIDPOINT, + "isw_field_type": ISW_FIELD_TYPE_BOOZER, + "vmec_RZ_scale": float(rz_scale), + "vmec_B_scale": float(b_scale), + "simple_sha256": binary_hash, + "wout_sha256": file_sha256(wout_path), + "workdir": str(base) if keep_workdir else "", + } + finally: + if not keep_workdir: + shutil.rmtree(base, ignore_errors=True) + + +def _chaotic_fraction(sample: tuple[np.ndarray, np.ndarray, np.ndarray]) -> float: + _, classes, trapped = sample + count = int(trapped.sum()) + if count == 0: + return float("nan") + return float((classes[trapped] == 2).sum()) / count + + +def _fortran_d(value: float) -> str: + return f"{float(value):.16g}".replace("e", "d").replace("E", "d") diff --git a/build_barrier_scbo_response.py b/build_barrier_scbo_response.py new file mode 100644 index 0000000..12cd890 --- /dev/null +++ b/build_barrier_scbo_response.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python3 +"""Turn a barrier-overlap evaluation into an optimizer response. + +Objective: barrier overlap. Constraints: mirror ratio, maximum elongation, and +prompt loss, all in the ``value / limit - 1 <= 0`` convention the geometry +evaluator already uses. Prompt loss is a constraint rather than a weighted +penalty because prompt losses are invisible to the overlap metric: a +prompt-lost particle carries classifier code 0, not 2. +""" + +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + + +def base_response(request: dict, status: str, failure_kind: str | None) -> dict: + return { + "candidate_id": int(request["candidate_id"]), + "unit_x": [float(value) for value in request["unit_x"]], + "observation": None, + "status": status, + "failure_kind": failure_kind, + } + + +def successful_response( + request: dict, + result: dict, + geometry: dict, + *, + inner_surface: float, + outer_surface: float, + particles_per_surface: int, + prompt_limit: float, +) -> dict: + if result.get("schema_name") != "alpha-loss.barrier-overlap-result": + raise ValueError("barrier result has an unexpected schema") + if geometry.get("schema_name") != "alpha-loss.direct-geometry": + raise ValueError("geometry document has an unexpected schema") + if not 0.0 < prompt_limit <= 1.0: + raise ValueError("prompt loss limit must lie in (0, 1]") + + barrier = result["barrier"] + expected = { + "s_inner": inner_surface, + "s_outer": outer_surface, + "particles_per_surface": particles_per_surface, + } + for key, value in expected.items(): + if key not in barrier or not np.isclose(barrier[key], value): + raise ValueError(f"barrier result has unexpected {key}") + + overlap = float(barrier["barrier_overlap"]) + if not np.isfinite(overlap): + raise ValueError("barrier overlap is not finite") + if barrier["trapped_inner"] <= 0 or barrier["trapped_outer"] <= 0: + raise ValueError("barrier surfaces carry no trapped particles") + + prompt_loss = float(barrier["prompt_loss_inner"]) + geometry_constraints = [float(value) for value in geometry["constraints"]] + if len(geometry_constraints) != 2: + raise ValueError("geometry constraints are incomplete") + constraints = geometry_constraints + [prompt_loss / prompt_limit - 1.0] + if not np.isfinite(constraints).all(): + raise ValueError("constraints must be finite") + + response = base_response(request, "ok", None) + response["observation"] = { + "value": overlap, + "constraints": constraints, + "constraint_variances": [0.0, 0.0, 0.0], + } + response["metrics"] = { + "objective_name": ( + f"barrier_overlap_{barrier['classifier']}" + f"_s{inner_surface:g}_to_s{outer_surface:g}" + ), + "constraint_names": list(geometry["constraint_names"]) + ["prompt_loss"], + "constraint_limits": list(geometry["constraint_limits"]) + [prompt_limit], + "barrier": barrier, + "geometry": geometry["metrics"], + "geometry_feasible": bool(geometry["feasible"]), + "wout_sha256": result["wout_sha256"], + } + return response + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--request", type=Path, required=True) + root.add_argument("--result", type=Path) + root.add_argument("--geometry", type=Path) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--failure-kind") + root.add_argument("--inner-surface", type=float, default=0.25) + root.add_argument("--outer-surface", type=float, default=0.6) + root.add_argument("--particles-per-surface", type=int, default=1024) + root.add_argument("--prompt-limit", type=float, default=0.05) + return root + + +def main() -> None: + args = parser().parse_args() + request = json.loads(args.request.read_text()) + if args.failure_kind: + response = base_response(request, "failed", args.failure_kind) + else: + if args.result is None or args.geometry is None: + raise ValueError("successful response requires barrier and geometry results") + response = successful_response( + request, + json.loads(args.result.read_text()), + json.loads(args.geometry.read_text()), + inner_surface=args.inner_surface, + outer_surface=args.outer_surface, + particles_per_surface=args.particles_per_surface, + prompt_limit=args.prompt_limit, + ) + args.out.write_text( + json.dumps(response, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py new file mode 100644 index 0000000..7be876b --- /dev/null +++ b/evaluate_barrier_overlap.py @@ -0,0 +1,71 @@ +#!/usr/bin/env python3 +"""Evaluate the barrier-overlap proxy for one equilibrium.""" + +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +from barrier_overlap import barrier_metrics, file_sha256 + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--wout", type=Path, required=True) + root.add_argument("--wout-sha256", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--simple-sha256", required=True) + root.add_argument("--inner-surface", type=float, default=0.25) + root.add_argument("--outer-surface", type=float, default=0.6) + root.add_argument("--ntheta", type=int, default=8) + root.add_argument("--nzeta", type=int, default=8) + root.add_argument("--npitch", type=int, default=16) + root.add_argument("--mu-bins", type=int, default=16) + root.add_argument("--trace-time", type=float, default=0.02) + root.add_argument("--prompt-time", type=float, default=0.001) + root.add_argument("--nturns", type=int, default=8) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--classifier", default="topology", choices=("topology", "jpar")) + root.add_argument("--timeout", type=float, default=3600.0) + return root + + +def main() -> None: + args = parser().parse_args() + wout = args.wout.resolve() + observed = file_sha256(wout) + if observed != args.wout_sha256: + raise ValueError("wout hash does not match the scheduled candidate") + metrics = barrier_metrics( + wout, + expected_simple_sha256=args.simple_sha256, + s_inner=args.inner_surface, + s_outer=args.outer_surface, + ntheta=args.ntheta, + nzeta=args.nzeta, + npitch=args.npitch, + nbins=args.mu_bins, + trace_time=args.trace_time, + prompt_time=args.prompt_time, + nturns=args.nturns, + seed=args.seed, + classifier=args.classifier, + simple_executable=args.simple_executable, + timeout_s=args.timeout, + ) + args.out.mkdir(parents=True, exist_ok=True) + document = { + "schema_name": "alpha-loss.barrier-overlap-result", + "schema_version": 1, + "barrier": metrics, + "wout_sha256": observed, + } + (args.out / "result.json").write_text( + json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() diff --git a/run_barrier_candidate.sh b/run_barrier_candidate.sh new file mode 100755 index 0000000..8fcd375 --- /dev/null +++ b/run_barrier_candidate.sh @@ -0,0 +1,81 @@ +#!/bin/bash +set -Eeuo pipefail + +index=${1:?candidate manifest index required} +wave_root=$CAMPAIGN_ROOT/$WAVE +line=$(sed -n "$((index + 1))p" "$wave_root/manifest.tsv") +IFS=$'\t' read -r case_name relative_input input_sha <<< "$line" +test -n "$case_name" +case_root=$wave_root/candidates/$case_name +input_name=$(basename "$relative_input") + +failure_kind=worker_failure +failure_response() { + if ! test -f "$case_root/response.json"; then + python3 "$CODE_ROOT/build_barrier_scbo_response.py" \ + --request "$case_root/request.json" \ + --out "$case_root/response.json" \ + --failure-kind "$failure_kind" + fi +} +trap failure_response ERR + +test "$(sha256sum "$wave_root/candidates/$relative_input" | cut -d' ' -f1)" = "$input_sha" +test "$(sha256sum "$XVMEC" | cut -d' ' -f1)" = "$XVMEC_SHA256" +test "$(sha256sum "$SIMPLE_X" | cut -d' ' -f1)" = "$SIMPLE_SHA256" +test "$(sha256sum "$CODE_MANIFEST" | cut -d' ' -f1)" = "$CODE_MANIFEST_SHA256" +(cd "$CODE_ROOT" && sha256sum -c "$CODE_MANIFEST") + +failure_kind=equilibrium_failure +set +e +(cd "$case_root" && timeout "${VMEC_TIMEOUT_SECONDS:-600}" "$XVMEC" "$input_name" > vmec.stdout 2>&1) +vmec_exit=$? +set -e +if test "$vmec_exit" -ne 0 || ! grep -q "EXECUTION TERMINATED NORMALLY" "$case_root/vmec.stdout"; then + trap - ERR + failure_response + exit 0 +fi + +wout=$case_root/wout_${case_name}.nc +wout_sha=$(sha256sum "$wout" | cut -d' ' -f1) + +failure_kind=geometry_failure +python3 "$CODE_ROOT/evaluate_vmec_geometry.py" \ + --wout "$wout" \ + --mirror-limit "${MIRROR_LIMIT:-0.20}" \ + --elongation-limit "${ELONGATION_LIMIT:-6.0}" \ + --out "$case_root/geometry.json" + +failure_kind=barrier_overlap_failure +export OMP_NUM_THREADS=$ALLOCATED_CPUS +python3 "$CODE_ROOT/evaluate_barrier_overlap.py" \ + --wout "$wout" \ + --wout-sha256 "$wout_sha" \ + --out "$case_root/barrier_result" \ + --simple-executable "$SIMPLE_X" \ + --simple-sha256 "$SIMPLE_SHA256" \ + --inner-surface "${INNER_SURFACE:-0.25}" \ + --outer-surface "${OUTER_SURFACE:-0.6}" \ + --ntheta "${NTHETA:-8}" \ + --nzeta "${NZETA:-8}" \ + --npitch "${NPITCH:-16}" \ + --mu-bins "${MU_BINS:-16}" \ + --trace-time "${TRACE_TIME:-0.02}" \ + --prompt-time "${PROMPT_TIME:-0.001}" \ + --nturns "${NTURNS:-8}" \ + --seed "${PARTICLE_SEED:-12345}" \ + --classifier "${CLASSIFIER:-topology}" \ + --timeout "${SIMPLE_TIMEOUT_SECONDS:-3600}" + +failure_kind=response_failure +python3 "$CODE_ROOT/build_barrier_scbo_response.py" \ + --request "$case_root/request.json" \ + --result "$case_root/barrier_result/result.json" \ + --geometry "$case_root/geometry.json" \ + --inner-surface "${INNER_SURFACE:-0.25}" \ + --outer-surface "${OUTER_SURFACE:-0.6}" \ + --particles-per-surface "$(( ${NTHETA:-8} * ${NZETA:-8} * ${NPITCH:-16} ))" \ + --prompt-limit "${PROMPT_LIMIT:-0.05}" \ + --out "$case_root/response.json" +trap - ERR diff --git a/run_optimizer_comparison.py b/run_optimizer_comparison.py index 0e8852a..a00deed 100755 --- a/run_optimizer_comparison.py +++ b/run_optimizer_comparison.py @@ -79,7 +79,8 @@ def __call__(self, unit_x) -> float: "sbatch", "--wait", "--parsable", - f"--export=ALL,METHOD={self.args.method},EVAL={candidate_id:03d}", + f"--export=ALL,METHOD={self.args.method}," + f"EVAL={candidate_id:03d},METRIC={self.args.metric}", f"--output={remote_wave}/logs/%j.out", "run_single.sbatch", ], @@ -131,8 +132,9 @@ def _record(self, response: dict, job_id: str | None) -> float: self.ledger_path, { "schema_name": "alpha-loss.optimizer-comparison-ledger", - "schema_version": 1, + "schema_version": 2, "method": self.args.method, + "metric": self.args.metric, "budget": self.args.budget, "seed": self.args.seed, "records": self.records, @@ -154,10 +156,13 @@ def run_turbo( anchor = np.full(dimension, 0.5) objective(anchor) response = _response_from_record(objective.records[0]) + observation = response["observation"] + if observation is None: + raise RuntimeError("the anchor evaluation failed; cannot prime TuRBO") state = prime_state( { "dimension": dimension, - "constraint_count": 2, + "constraint_count": len(observation["constraints"]), "budget": args.budget, "seed": args.seed, "workers": 1, @@ -254,6 +259,12 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--base-input", type=Path, required=True) root.add_argument("--budget", type=int, default=64) root.add_argument("--seed", type=int, required=True) + root.add_argument( + "--metric", + choices=("direct-loss", "barrier-overlap"), + default="barrier-overlap", + help="objective evaluated on the cluster for each candidate", + ) root.add_argument("--host", default="acluster") root.add_argument("--remote", default="/home/ert/runs/alpha-optimizer-methods-v1") return root @@ -278,8 +289,9 @@ def main() -> None: objective.method_root / "result.json", { "schema_name": "alpha-loss.optimizer-comparison-result", - "schema_version": 1, + "schema_version": 2, "method": args.method, + "metric": args.metric, "budget": args.budget, "seed": args.seed, **result, diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py new file mode 100644 index 0000000..de4f9e1 --- /dev/null +++ b/test_barrier_overlap.py @@ -0,0 +1,160 @@ +from __future__ import annotations + +import numpy as np +import pytest + +import barrier_overlap as bo + + +def test_pitch_grid_is_symmetric_and_inside_the_unit_interval() -> None: + pitch = bo.pitch_grid(8) + assert pitch.size == 8 + assert np.allclose(np.sort(pitch), pitch) + assert np.allclose(pitch, -pitch[::-1]) + assert np.all(np.abs(pitch) < 1.0) + assert np.all(np.abs(pitch) > 0.0) + + +def test_pitch_grid_rejects_odd_counts() -> None: + with pytest.raises(ValueError): + bo.pitch_grid(7) + + +def test_starting_grid_is_the_full_product_of_its_axes() -> None: + rows = bo.starting_grid(0.25, ntheta=8, nzeta=8, npitch=16, nfp=4) + assert rows.shape == (1024, 5) + assert np.allclose(rows[:, 0], 0.25) + assert np.allclose(rows[:, 3], 1.0) + assert len(np.unique(rows[:, 1].round(12))) == 8 + assert len(np.unique(rows[:, 2].round(12))) == 8 + assert len(np.unique(rows[:, 4].round(12))) == 16 + # every (theta, zeta, pitch) combination appears exactly once + assert len(np.unique(rows[:, [1, 2, 4]].round(12), axis=0)) == 1024 + + +def test_starting_grid_spans_one_field_period_in_zeta() -> None: + rows = bo.starting_grid(0.3, ntheta=4, nzeta=4, npitch=2, nfp=5) + assert rows[:, 2].max() < 2.0 * np.pi / 5.0 + assert rows[:, 1].max() < 2.0 * np.pi + + +def test_starting_grid_avoids_symmetry_planes() -> None: + rows = bo.starting_grid(0.3, ntheta=4, nzeta=4, npitch=2, nfp=2) + assert np.all(rows[:, 1] > 0.0) + assert np.all(rows[:, 2] > 0.0) + + +def test_overlap_is_zero_when_the_barrier_surface_is_wholly_regular() -> None: + mu = np.array([0.01, 0.02, 0.03, 0.04]) + trapped = np.ones(4, dtype=bool) + edges = np.linspace(0.0, 0.05, 3) + value = bo.barrier_overlap_samples( + mu, np.array([2, 2, 2, 2]), trapped, + mu, np.array([1, 1, 1, 1]), trapped, + edges=edges, + ) + assert value == 0.0 + + +def test_overlap_is_one_when_both_surfaces_are_wholly_chaotic() -> None: + mu = np.array([0.01, 0.02, 0.03, 0.04]) + trapped = np.ones(4, dtype=bool) + edges = np.linspace(0.0, 0.05, 3) + value = bo.barrier_overlap_samples( + mu, np.array([2, 2, 2, 2]), trapped, + mu, np.array([2, 2, 2, 2]), trapped, + edges=edges, + ) + assert value == pytest.approx(1.0) + + +def test_overlap_matches_a_hand_computed_two_bin_case() -> None: + # bin [0, 0.02): inner 1 of 2 chaotic, outer 1 of 2 chaotic + # bin [0.02, 0.04]: inner 2 of 2 chaotic, outer 0 of 2 chaotic + # overlap = (1/4)*(1/2) + (2/4)*(0/2) = 0.125 + mu = np.array([0.005, 0.015, 0.025, 0.035]) + trapped = np.ones(4, dtype=bool) + edges = np.array([0.0, 0.02, 0.04]) + value = bo.barrier_overlap_samples( + mu, np.array([2, 1, 2, 2]), trapped, + mu, np.array([2, 1, 1, 1]), trapped, + edges=edges, + ) + assert value == pytest.approx(0.125) + + +def test_overlap_ignores_passing_particles() -> None: + mu = np.array([0.01, 0.01, 0.03, 0.03]) + edges = np.array([0.0, 0.02, 0.04]) + trapped_only_first = np.array([True, False, True, False]) + chaotic = np.array([2, 2, 2, 2]) + regular_where_passing = np.array([2, 1, 2, 1]) + assert bo.barrier_overlap_samples( + mu, chaotic, trapped_only_first, + mu, chaotic, trapped_only_first, + edges=edges, + ) == bo.barrier_overlap_samples( + mu, regular_where_passing, trapped_only_first, + mu, regular_where_passing, trapped_only_first, + edges=edges, + ) + + +def test_overlap_is_nan_without_trapped_particles() -> None: + mu = np.array([0.01, 0.02]) + none = np.zeros(2, dtype=bool) + value = bo.barrier_overlap_samples( + mu, np.array([2, 2]), none, + mu, np.array([2, 2]), np.ones(2, dtype=bool), + edges=np.array([0.0, 0.05]), + ) + assert np.isnan(value) + + +def test_mu_edges_do_not_depend_on_the_sample() -> None: + first = bo.fixed_mu_edges(1.0, nbins=16) + second = bo.fixed_mu_edges(2.0, nbins=16) + assert np.array_equal(first, second) + assert first.size == 17 + assert first[0] == 0.0 + + +def test_namelist_pins_the_fast_classifier_without_the_fractal_cut() -> None: + text = bo.CLASSIFY_NAMELIST.format( + n=1024, ttime="2d-2", sbeg="2.5d-1", field_type=2, integmode=3, + nturns=8, rz="1d0", b="1d0", seed=12345, + ) + assert "fast_class = .True." in text + assert "class_plot = .False." in text + assert "tcut = -1d0" in text + assert "notrace_passing = 1" in text + assert "multharm = 5" in text + assert "startmode = 2" in text + assert "integmode = 3" in text + assert "isw_field_type = 2" in text + + +def test_loss_windows_partition_the_trace(tmp_path) -> None: + rows = np.array( + [ + [1, -1.0, 0.5], + [2, 5.0e-4, 0.5], + [3, 5.0e-3, 0.5], + [4, 2.0e-2, 0.5], + ] + ) + np.savetxt(tmp_path / "times_lost.dat", rows) + metrics = bo.classification_loss_metrics( + tmp_path, prompt_time=1.0e-3, trace_time=2.0e-2 + ) + assert metrics["prompt_count"] == 1 + assert metrics["late_count"] == 1 + assert metrics["prompt_loss"] == pytest.approx(0.25) + assert metrics["total_loss"] == pytest.approx(0.5) + + +def test_classification_reader_rejects_mismatched_particle_indices(tmp_path) -> None: + np.savetxt(tmp_path / "class_parts.dat", np.array([[1, 0.25, 0.01, 1, 2, 0]])) + np.savetxt(tmp_path / "times_lost.dat", np.array([[2, -1.0, 0.5]])) + with pytest.raises(ValueError): + bo.load_classification(tmp_path, 4) diff --git a/test_build_barrier_scbo_response.py b/test_build_barrier_scbo_response.py new file mode 100644 index 0000000..27a677f --- /dev/null +++ b/test_build_barrier_scbo_response.py @@ -0,0 +1,104 @@ +from __future__ import annotations + +import json + +import pytest + +from build_barrier_scbo_response import base_response, successful_response + +REQUEST = {"candidate_id": 7, "unit_x": [0.5, 0.25]} + +GEOMETRY = { + "schema_name": "alpha-loss.direct-geometry", + "constraint_names": ["mirror_ratio", "max_elongation"], + "constraint_limits": [0.2, 6.0], + "constraints": [-0.5, -0.25], + "feasible": True, + "metrics": {"aspect": 4.5}, +} + + +def barrier_result(**overrides): + barrier = { + "barrier_overlap": 0.125, + "classifier": "topology", + "prompt_loss_inner": 0.02, + "trapped_inner": 300, + "trapped_outer": 280, + "particles_per_surface": 1024, + "s_inner": 0.25, + "s_outer": 0.6, + } + barrier.update(overrides) + return { + "schema_name": "alpha-loss.barrier-overlap-result", + "barrier": barrier, + "wout_sha256": "abc", + } + + +def build(result=None, geometry=None, **kwargs): + options = { + "inner_surface": 0.25, + "outer_surface": 0.6, + "particles_per_surface": 1024, + "prompt_limit": 0.05, + } + options.update(kwargs) + return successful_response( + REQUEST, result or barrier_result(), geometry or GEOMETRY, **options + ) + + +def test_objective_is_the_barrier_overlap() -> None: + response = build() + assert response["observation"]["value"] == pytest.approx(0.125) + assert response["status"] == "ok" + + +def test_prompt_loss_enters_as_a_third_constraint() -> None: + response = build() + constraints = response["observation"]["constraints"] + assert len(constraints) == 3 + # 0.02 / 0.05 - 1 = -0.6, satisfied + assert constraints[2] == pytest.approx(-0.6) + assert response["metrics"]["constraint_names"][2] == "prompt_loss" + + +def test_prompt_loss_above_the_limit_is_a_violation() -> None: + response = build(barrier_result(prompt_loss_inner=0.10)) + assert response["observation"]["constraints"][2] == pytest.approx(1.0) + + +def test_surface_mismatch_is_rejected() -> None: + with pytest.raises(ValueError): + build(barrier_result(s_outer=0.5)) + + +def test_particle_count_mismatch_is_rejected() -> None: + with pytest.raises(ValueError): + build(barrier_result(particles_per_surface=512)) + + +def test_empty_trapped_population_is_rejected() -> None: + with pytest.raises(ValueError): + build(barrier_result(trapped_outer=0)) + + +def test_non_finite_overlap_is_rejected() -> None: + with pytest.raises(ValueError): + build(barrier_result(barrier_overlap=float("nan"))) + + +def test_wrong_schema_is_rejected() -> None: + result = barrier_result() + result["schema_name"] = "something-else" + with pytest.raises(ValueError): + build(result) + + +def test_failure_response_carries_no_observation() -> None: + response = base_response(REQUEST, "failed", "equilibrium_failure") + assert response["observation"] is None + assert response["failure_kind"] == "equilibrium_failure" + assert json.dumps(response) diff --git a/test_validate_barrier_optimum.py b/test_validate_barrier_optimum.py new file mode 100644 index 0000000..811441b --- /dev/null +++ b/test_validate_barrier_optimum.py @@ -0,0 +1,48 @@ +from __future__ import annotations + +import pytest + +from validate_barrier_optimum import best_feasible_record + + +def record(evaluation_id, value, constraints): + return { + "evaluation_id": evaluation_id, + "observation": {"value": value, "constraints": constraints}, + } + + +def test_best_feasible_beats_a_lower_infeasible_value() -> None: + ledger = { + "records": [ + record(0, 0.30, [-1.0, -1.0, -1.0]), + record(1, 0.05, [0.4, -1.0, -1.0]), + record(2, 0.12, [-1.0, -1.0, -1.0]), + ] + } + assert best_feasible_record(ledger)["evaluation_id"] == 2 + + +def test_falls_back_to_the_best_infeasible_when_nothing_is_feasible() -> None: + ledger = { + "records": [ + record(0, 0.30, [0.1, -1.0, -1.0]), + record(1, 0.05, [0.4, -1.0, -1.0]), + ] + } + assert best_feasible_record(ledger)["evaluation_id"] == 1 + + +def test_failed_evaluations_are_ignored() -> None: + ledger = { + "records": [ + {"evaluation_id": 0, "observation": None}, + record(1, 0.2, [-1.0, -1.0, -1.0]), + ] + } + assert best_feasible_record(ledger)["evaluation_id"] == 1 + + +def test_a_ledger_without_successes_is_rejected() -> None: + with pytest.raises(ValueError): + best_feasible_record({"records": [{"evaluation_id": 0, "observation": None}]}) diff --git a/validate_barrier_optimum.py b/validate_barrier_optimum.py new file mode 100644 index 0000000..97eed2b --- /dev/null +++ b/validate_barrier_optimum.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python3 +"""Direct-loss validation of the best barrier-overlap candidate. + +The barrier overlap is a proxy. Whether it steered the optimizer anywhere real +is only answerable by tracing the winning configuration the expensive way, on +the same contract the direct campaign uses: 100 ms, 256 particles, s = 0.25. + +Run this after an optimizer finishes. It reads the ledger, picks the best +feasible candidate, and evaluates the direct loss for it and for the anchor, +so the pair can be compared. +""" + +from __future__ import annotations + +import argparse +import json +from pathlib import Path + +import numpy as np + +from simple_direct import direct_loss_metrics + + +def best_feasible_record(ledger: dict) -> dict: + records = [row for row in ledger["records"] if row.get("observation")] + if not records: + raise ValueError("ledger holds no successful evaluations") + feasible = [ + row + for row in records + if max(row["observation"]["constraints"], default=1.0) <= 0.0 + ] + pool = feasible or records + return min(pool, key=lambda row: row["observation"]["value"]) + + +def wout_for(campaign_root: Path, method: str, evaluation_id: int) -> Path: + case = f"candidate-{evaluation_id:08d}" + wave = campaign_root / method / f"eval-{evaluation_id:03d}" + path = wave / "candidates" / case / f"wout_{case}.nc" + if not path.exists(): + raise FileNotFoundError(path) + return path + + +def evaluate(wout: Path, args: argparse.Namespace) -> dict: + return direct_loss_metrics( + wout, + ntestpart=args.particles, + expected_simple_sha256=args.simple_sha256, + trace_time=args.trace_time, + prompt_time=args.prompt_time, + sbeg=args.birth_surface, + seed=args.seed, + simple_executable=args.simple_executable, + timeout_s=args.timeout, + ) + + +def parser() -> argparse.ArgumentParser: + root = argparse.ArgumentParser() + root.add_argument("--campaign-root", type=Path, required=True) + root.add_argument("--method", required=True) + root.add_argument("--out", type=Path, required=True) + root.add_argument("--simple-executable", type=Path, required=True) + root.add_argument("--simple-sha256", required=True) + root.add_argument("--particles", type=int, default=256) + root.add_argument("--seed", type=int, default=12345) + root.add_argument("--birth-surface", type=float, default=0.25) + root.add_argument("--prompt-time", type=float, default=0.001) + root.add_argument("--trace-time", type=float, default=0.1) + root.add_argument("--timeout", type=float, default=7200.0) + return root + + +def main() -> None: + args = parser().parse_args() + ledger = json.loads( + (args.campaign_root / args.method / "ledger.json").read_text() + ) + if ledger.get("metric") != "barrier-overlap": + raise ValueError("ledger was not produced by a barrier-overlap run") + best = best_feasible_record(ledger) + anchor = ledger["records"][0] + + results = {} + for label, record in (("best", best), ("anchor", anchor)): + if not record.get("observation"): + continue + wout = wout_for(args.campaign_root, args.method, record["evaluation_id"]) + results[label] = { + "evaluation_id": record["evaluation_id"], + "barrier_overlap": record["observation"]["value"], + "constraints": record["observation"]["constraints"], + "direct": evaluate(wout, args), + } + + document = { + "schema_name": "alpha-loss.barrier-optimum-validation", + "schema_version": 1, + "method": args.method, + "metric": ledger["metric"], + "budget": ledger["budget"], + "seed": ledger["seed"], + "direct_contract": { + "particles": args.particles, + "birth_surface": args.birth_surface, + "trace_time": args.trace_time, + "prompt_time": args.prompt_time, + "seed": args.seed, + }, + "results": results, + } + if "best" in results and "anchor" in results: + document["direct_loss_change"] = float( + results["best"]["direct"]["total_loss"] + - results["anchor"]["direct"]["total_loss"] + ) + document["proxy_moved_the_direct_loss"] = bool( + np.isfinite(document["direct_loss_change"]) + and document["direct_loss_change"] < 0.0 + ) + args.out.write_text( + json.dumps(document, indent=2, sort_keys=True, allow_nan=False) + "\n" + ) + + +if __name__ == "__main__": + main() From ad44ea7dd4de07eff6a0e8d4f93c397a40066d22 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 20:46:41 +0200 Subject: [PATCH 098/112] Bound Barrier Pitch Grid To The Trapped Region A smoke run on a campaign equilibrium left 128 of 1024 starts trapped, about eight per mu bin, because the pitch grid spanned the full unit interval while trapping needs lambda**2 < 1 - B/B_max. The overlap metric discards everything passing, so seven eighths of the grid carried no signal. Bound the grid at |lambda| <= 0.6. The bound is a fixed constant rather than a per-candidate trapping boundary, so every design is still sampled at identical phase-space points. --- barrier_overlap.py | 26 ++++++++++++++++++++++---- evaluate_barrier_overlap.py | 2 ++ test_barrier_overlap.py | 15 ++++++++++++++- 3 files changed, 38 insertions(+), 5 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index d5aa2e9..1274265 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -125,21 +125,36 @@ def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: return A_TARGET / minor_radius, B_TARGET / abs(mean_field) -def pitch_grid(count: int) -> np.ndarray: +def pitch_grid(count: int, *, pitch_max: float = 0.6) -> np.ndarray: """Signed pitch values whose squares are uniform in quantile. Uniform spacing in ``lambda**2`` spreads points evenly in magnetic moment at fixed field strength, which is the variable the overlap metric bins. + + ``pitch_max`` bounds the grid because a particle is trapped only where + ``lambda**2 < 1 - B/B_max``, and the overlap metric discards everything + passing. Spanning the full unit interval put seven eighths of the starts + outside the trapped region, leaving about eight trapped particles per mu + bin. The bound is a fixed constant rather than a per-candidate trapping + boundary so that every design is sampled at identical phase-space points. """ if count <= 0 or count % 2 != 0: raise ValueError("pitch count must be positive and even") + if not 0.0 < pitch_max <= 1.0: + raise ValueError("pitch bound must lie in (0, 1]") half = count // 2 - magnitude = np.sqrt((np.arange(half, dtype=float) + 0.5) / half) + magnitude = pitch_max * np.sqrt((np.arange(half, dtype=float) + 0.5) / half) return np.sort(np.concatenate((-magnitude, magnitude))) def starting_grid( - surface: float, *, ntheta: int, nzeta: int, npitch: int, nfp: int + surface: float, + *, + ntheta: int, + nzeta: int, + npitch: int, + nfp: int, + pitch_max: float = 0.6, ) -> np.ndarray: """Deterministic (theta, zeta, pitch) product grid in VMEC coordinates. @@ -153,7 +168,7 @@ def starting_grid( raise ValueError("grid counts and field-period number must be positive") theta = 2.0 * np.pi * (np.arange(ntheta) + 0.5) / ntheta zeta = 2.0 * np.pi * (np.arange(nzeta) + 0.5) / (nfp * nzeta) - pitch = pitch_grid(npitch) + pitch = pitch_grid(npitch, pitch_max=pitch_max) mesh = np.stack( np.meshgrid(theta, zeta, pitch, indexing="ij"), axis=-1 ).reshape(-1, 3) @@ -346,6 +361,7 @@ def barrier_metrics( ntheta: int, nzeta: int, npitch: int, + pitch_max: float, nbins: int, trace_time: float, prompt_time: float, @@ -380,6 +396,7 @@ def barrier_metrics( nzeta=nzeta, npitch=npitch, nfp=nfp, + pitch_max=pitch_max, ), rz_scale=rz_scale, b_scale=b_scale, @@ -408,6 +425,7 @@ def barrier_metrics( "chaotic_trapped_inner": _chaotic_fraction(inner), "chaotic_trapped_outer": _chaotic_fraction(outer), "particles_per_surface": ntheta * nzeta * npitch, + "pitch_max": float(pitch_max), "mu_bin_edges": edges.tolist(), "s_inner": float(s_inner), "s_outer": float(s_outer), diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py index 7be876b..794aea6 100644 --- a/evaluate_barrier_overlap.py +++ b/evaluate_barrier_overlap.py @@ -22,6 +22,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--ntheta", type=int, default=8) root.add_argument("--nzeta", type=int, default=8) root.add_argument("--npitch", type=int, default=16) + root.add_argument("--pitch-max", type=float, default=0.6) root.add_argument("--mu-bins", type=int, default=16) root.add_argument("--trace-time", type=float, default=0.02) root.add_argument("--prompt-time", type=float, default=0.001) @@ -46,6 +47,7 @@ def main() -> None: ntheta=args.ntheta, nzeta=args.nzeta, npitch=args.npitch, + pitch_max=args.pitch_max, nbins=args.mu_bins, trace_time=args.trace_time, prompt_time=args.prompt_time, diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index de4f9e1..fa12554 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -7,7 +7,7 @@ def test_pitch_grid_is_symmetric_and_inside_the_unit_interval() -> None: - pitch = bo.pitch_grid(8) + pitch = bo.pitch_grid(8, pitch_max=1.0) assert pitch.size == 8 assert np.allclose(np.sort(pitch), pitch) assert np.allclose(pitch, -pitch[::-1]) @@ -20,6 +20,19 @@ def test_pitch_grid_rejects_odd_counts() -> None: bo.pitch_grid(7) +def test_pitch_grid_respects_the_trapped_bound() -> None: + pitch = bo.pitch_grid(16, pitch_max=0.6) + assert np.max(np.abs(pitch)) <= 0.6 + assert np.max(np.abs(pitch)) > 0.5 + + +def test_pitch_grid_rejects_bounds_outside_the_unit_interval() -> None: + with pytest.raises(ValueError): + bo.pitch_grid(8, pitch_max=1.5) + with pytest.raises(ValueError): + bo.pitch_grid(8, pitch_max=0.0) + + def test_starting_grid_is_the_full_product_of_its_axes() -> None: rows = bo.starting_grid(0.25, ntheta=8, nzeta=8, npitch=16, nfp=4) assert rows.shape == (1024, 5) From f420561ef7e7782beebbd40a7f5840581bf32caa Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 20:50:35 +0200 Subject: [PATCH 099/112] Add Single-Candidate Slurm Dispatcher The optimizer comparison driver submits one job per candidate and selects the worker by METRIC, so barrier-overlap and direct-loss campaigns share the same submission path. --- run_single.sbatch | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) create mode 100644 run_single.sbatch diff --git a/run_single.sbatch b/run_single.sbatch new file mode 100644 index 0000000..83f75bd --- /dev/null +++ b/run_single.sbatch @@ -0,0 +1,34 @@ +#!/bin/bash +#SBATCH --job-name=alpha-barrier +#SBATCH --partition=compute +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=16 +#SBATCH --time=04:00:00 +set -Eeuo pipefail + +# One optimizer candidate. The driver exports METHOD, EVAL and METRIC. +: "${METHOD:?METHOD is required}" +: "${EVAL:?EVAL is required}" +METRIC=${METRIC:-barrier-overlap} + +export CAMPAIGN_ROOT=${CAMPAIGN_ROOT:-$SLURM_SUBMIT_DIR/campaign} +export WAVE="$METHOD/eval-$EVAL" +export CODE_ROOT=${CODE_ROOT:-$HOME/code/EPoptimization} +export ALLOCATED_CPUS=${SLURM_CPUS_PER_TASK:-16} +export OMP_NUM_THREADS=$ALLOCATED_CPUS + +export XVMEC=${XVMEC:?XVMEC is required} +export XVMEC_SHA256=${XVMEC_SHA256:?XVMEC_SHA256 is required} +export SIMPLE_X=${SIMPLE_X:?SIMPLE_X is required} +export SIMPLE_SHA256=${SIMPLE_SHA256:?SIMPLE_SHA256 is required} +export CODE_MANIFEST=${CODE_MANIFEST:?CODE_MANIFEST is required} +export CODE_MANIFEST_SHA256=${CODE_MANIFEST_SHA256:?CODE_MANIFEST_SHA256 is required} + +case "$METRIC" in + barrier-overlap) worker=run_barrier_candidate.sh ;; + direct-loss) worker=run_direct_scbo_candidate.sh ;; + *) echo "unknown METRIC: $METRIC" >&2; exit 2 ;; +esac + +bash "$CODE_ROOT/$worker" 0 From ea1a9faa4eb9379e732dc6c621810fbf31a7e6d5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 21:34:03 +0200 Subject: [PATCH 100/112] Build Candidates Without The VMEC Python Extension raw_coordinate_contract and write_raw_candidate went through simsopt.mhd.Vmec only to reach the boundary surface and to write a candidate input. That pulls in the compiled VMEC2000 extension and mpi4py, neither of which is installed on the cluster, so the optimizer driver could not start there. Nothing in the driver runs VMEC; equilibria are solved by the standalone xvmec binary on the worker. Read the boundary with SurfaceRZFourier.from_vmec_input instead, and write candidates by substituting the boundary block into the base input, so resolution, profiles and solver controls are inherited verbatim rather than dropped as get_nml alone would. --- raw_fourier_surface.py | 53 ++++++++++++++++++++++----- test_raw_fourier_input.py | 76 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 120 insertions(+), 9 deletions(-) create mode 100644 test_raw_fourier_input.py diff --git a/raw_fourier_surface.py b/raw_fourier_surface.py index 061773b..29cf6a1 100644 --- a/raw_fourier_surface.py +++ b/raw_fourier_surface.py @@ -13,11 +13,49 @@ _MODE = re.compile(r"(?:.*:)?(rc|zs)\((\d+),(-?\d+)\)$") -def raw_coordinate_contract(base_input: Path, max_mode: int = 2) -> dict: - from simsopt.mhd import Vmec +def load_boundary(base_input: Path): + """Read the boundary straight from the VMEC input namelist. + + ``simsopt.mhd.Vmec`` would also serve, but it requires the compiled VMEC2000 + Python extension and mpi4py. Nothing here runs VMEC — equilibria are solved + by the standalone ``xvmec`` binary on the worker — so the pure-Python + surface reader is enough and keeps the driver free of that toolchain. + """ + from simsopt.geo import SurfaceRZFourier + + return SurfaceRZFourier.from_vmec_input(str(Path(base_input).resolve())) + + +def write_vmec_input(base_input: Path, surface, path: Path) -> None: + """Write a VMEC input carrying ``surface`` and the base file's settings. + + Only the boundary coefficient block is replaced. Resolution, pressure and + current profiles, and solver controls are inherited verbatim from the base + input, which ``SurfaceRZFourier.get_nml`` alone would drop. + """ + boundary = [ + line + for line in surface.get_nml().splitlines() + if line.strip().startswith(("RBC(", "ZBS(")) + ] + if not boundary: + raise ValueError("surface namelist carries no boundary coefficients") + out: list[str] = [] + inserted = False + for line in Path(base_input).read_text().splitlines(): + if line.strip().startswith(("RBC(", "ZBS(")): + if not inserted: + out.extend(boundary) + inserted = True + continue + out.append(line.rstrip()) + if not inserted: + raise ValueError(f"{base_input} carries no boundary block to replace") + Path(path).write_text("\n".join(out).rstrip() + "\n") + - vmec = Vmec(str(Path(base_input).resolve()), verbose=False) - surface = vmec.boundary +def raw_coordinate_contract(base_input: Path, max_mode: int = 2) -> dict: + surface = load_boundary(base_input) surface.fix_all() surface.fixed_range( mmin=0, @@ -50,8 +88,6 @@ def write_raw_candidate( candidate_id: int, output: Path, ) -> dict: - from simsopt.mhd import Vmec - unit = np.asarray(unit_x, dtype=float) dimension = len(contract["names"]) if ( @@ -62,8 +98,7 @@ def write_raw_candidate( raise ValueError("raw Fourier coordinates must lie in the unit box") if file_sha256(base_input) != contract["base_input_sha256"]: raise ValueError("raw Fourier base input hash differs") - vmec = Vmec(str(Path(base_input).resolve()), verbose=False) - surface = vmec.boundary + surface = load_boundary(base_input) values = np.asarray(contract["center"]) + (2.0 * unit - 1.0) * np.asarray( contract["half_width"] ) @@ -90,7 +125,7 @@ def write_raw_candidate( request.update({"status": "failed", "failure_kind": "self_intersection"}) return request input_path = target / f"input.{name}" - vmec.write_input(str(input_path)) + write_vmec_input(base_input, surface, input_path) normalize_vmec_input(input_path) request.update( { diff --git a/test_raw_fourier_input.py b/test_raw_fourier_input.py new file mode 100644 index 0000000..2750f75 --- /dev/null +++ b/test_raw_fourier_input.py @@ -0,0 +1,76 @@ +from __future__ import annotations + +import pytest + +from raw_fourier_surface import write_vmec_input + +BASE = """&INDATA +NFP = 2 +MPOL = 9 +NTOR = 6 +NS_ARRAY = 16 51 +PHIEDGE = 1.234 +RBC( 0, 0) = 1.0, ZBS( 0, 0) = 0.0 +RBC( 1, 0) = 0.1, ZBS( 1, 0) = 0.1 +CURTOR = 0.0 +/ +""" + + +class FakeSurface: + def __init__(self, namelist: str) -> None: + self._namelist = namelist + + def get_nml(self) -> str: + return self._namelist + + +NEW = """&INDATA +LASYM = .FALSE. +NFP = 2 +RBC( 0, 0) = 2.0, ZBS( 0, 0) = 0.0 +RBC( 1, 0) = 0.5, ZBS( 1, 0) = 0.5 +/ +""" + + +def write(tmp_path, base: str = BASE, namelist: str = NEW): + base_path = tmp_path / "input.base" + base_path.write_text(base) + out = tmp_path / "input.candidate" + write_vmec_input(base_path, FakeSurface(namelist), out) + return out.read_text() + + +def test_base_settings_survive_the_rewrite(tmp_path) -> None: + text = write(tmp_path) + for setting in ("MPOL = 9", "NTOR = 6", "NS_ARRAY = 16 51", "PHIEDGE = 1.234", + "CURTOR = 0.0"): + assert setting in text + + +def test_new_boundary_replaces_the_old_one(tmp_path) -> None: + text = write(tmp_path) + assert "RBC( 0, 0) = 2.0" in text + assert "RBC( 1, 0) = 0.5" in text + assert "1.0," not in text + assert text.count("RBC(") == 2 + assert text.count("ZBS(") == 2 + + +def test_boundary_lands_where_the_old_block_was(tmp_path) -> None: + lines = write(tmp_path).splitlines() + boundary = [i for i, line in enumerate(lines) if line.startswith("RBC(")] + assert lines.index("PHIEDGE = 1.234") < min(boundary) + assert max(boundary) < lines.index("CURTOR = 0.0") + assert lines[-1] == "/" + + +def test_a_base_without_a_boundary_block_is_rejected(tmp_path) -> None: + with pytest.raises(ValueError): + write(tmp_path, base="&INDATA\nNFP = 2\n/\n") + + +def test_a_surface_without_coefficients_is_rejected(tmp_path) -> None: + with pytest.raises(ValueError): + write(tmp_path, namelist="&INDATA\nNFP = 2\n/\n") From bf87ab03e2968f9a372a0f55728a39b2ebef1fb4 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 21:38:42 +0200 Subject: [PATCH 101/112] Reject Equilibria Too Coarse For SIMPLE Radial Splines The ALPES base input ships NS_ARRAY = 3. SIMPLE splines the equilibrium with ns_s = ns_tp = 5, so three flux surfaces overrun the spline construction and abort the process inside spline_vmec_data with heap corruption, several frames below anything the caller can interpret. Check ns against the stencil width before launching SIMPLE and say which knob to raise. The campaign uses the input.ALPES_QUASR_0021326_1_ns16 variant, which matches the NS_ARRAY = 16 the direct campaign solved at. --- barrier_overlap.py | 26 ++++++++++++++++++++++++++ test_barrier_overlap.py | 21 +++++++++++++++++++++ 2 files changed, 47 insertions(+) diff --git a/barrier_overlap.py b/barrier_overlap.py index 1274265..50d293f 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -181,6 +181,12 @@ def starting_grid( return rows +#: SIMPLE splines the equilibrium with ns_s = ns_tp = 5, so a wout with too +#: few flux surfaces overruns the spline construction and aborts the process +#: inside spline_vmec_data rather than returning an error. +MINIMUM_FLUX_SURFACES = 2 * 5 + 1 + + def field_periods(wout_path: str | os.PathLike) -> int: from scipy.io import netcdf_file @@ -188,6 +194,25 @@ def field_periods(wout_path: str | os.PathLike) -> int: return int(dataset.variables["nfp"][()]) +def flux_surface_count(wout_path: str | os.PathLike) -> int: + from scipy.io import netcdf_file + + with netcdf_file(str(wout_path), "r", mmap=False) as dataset: + return int(dataset.variables["ns"][()]) + + +def check_radial_resolution(wout_path: str | os.PathLike) -> int: + """Reject equilibria too coarse for SIMPLE's radial splines.""" + surfaces = flux_surface_count(wout_path) + if surfaces < MINIMUM_FLUX_SURFACES: + raise ValueError( + f"{wout_path} has ns={surfaces}, below the {MINIMUM_FLUX_SURFACES} " + "flux surfaces SIMPLE needs for ns_s = ns_tp = 5; raise NS_ARRAY " + "in the VMEC input" + ) + return surfaces + + def load_classification( run: Path, column: int ) -> tuple[np.ndarray, np.ndarray, np.ndarray]: @@ -380,6 +405,7 @@ def barrier_metrics( binary_hash = file_sha256(simple_x) if binary_hash != expected_simple_sha256: raise ValueError("unexpected SIMPLE executable hash") + check_radial_resolution(wout_path) rz_scale, b_scale = reactor_scale(wout_path) nfp = field_periods(wout_path) edges = fixed_mu_edges(b_scale, nbins=nbins) diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index fa12554..12ab0ab 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -171,3 +171,24 @@ def test_classification_reader_rejects_mismatched_particle_indices(tmp_path) -> np.savetxt(tmp_path / "times_lost.dat", np.array([[2, -1.0, 0.5]])) with pytest.raises(ValueError): bo.load_classification(tmp_path, 4) + + +def test_coarse_equilibria_are_rejected_before_simple_runs(monkeypatch) -> None: + monkeypatch.setattr(bo, "flux_surface_count", lambda path: 3) + with pytest.raises(ValueError, match="flux surfaces"): + bo.check_radial_resolution("wout_coarse.nc") + + +def test_the_threshold_is_the_spline_stencil_width(monkeypatch) -> None: + monkeypatch.setattr(bo, "flux_surface_count", lambda path: bo.MINIMUM_FLUX_SURFACES) + assert bo.check_radial_resolution("wout.nc") == bo.MINIMUM_FLUX_SURFACES + monkeypatch.setattr( + bo, "flux_surface_count", lambda path: bo.MINIMUM_FLUX_SURFACES - 1 + ) + with pytest.raises(ValueError): + bo.check_radial_resolution("wout.nc") + + +def test_adequate_radial_resolution_passes(monkeypatch) -> None: + monkeypatch.setattr(bo, "flux_surface_count", lambda path: 16) + assert bo.check_radial_resolution("wout_fine.nc") == 16 From d195a84386b202b42d2300c9bd8dac2f4c92f3cf Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 21:42:55 +0200 Subject: [PATCH 102/112] Source Campaign Environment In The Slurm Job The driver submits over ssh, so --export=ALL carries only the ssh session's environment, not the pinned toolchain paths and hashes. --- run_single.sbatch | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/run_single.sbatch b/run_single.sbatch index 83f75bd..6e9e830 100644 --- a/run_single.sbatch +++ b/run_single.sbatch @@ -12,6 +12,13 @@ set -Eeuo pipefail : "${EVAL:?EVAL is required}" METRIC=${METRIC:-barrier-overlap} +# The driver submits over ssh, so --export=ALL carries only that session's +# environment. The campaign pins its toolchain here. +if [ -f "$SLURM_SUBMIT_DIR/env.sh" ]; then + # shellcheck source=/dev/null + source "$SLURM_SUBMIT_DIR/env.sh" +fi + export CAMPAIGN_ROOT=${CAMPAIGN_ROOT:-$SLURM_SUBMIT_DIR/campaign} export WAVE="$METHOD/eval-$EVAL" export CODE_ROOT=${CODE_ROOT:-$HOME/code/EPoptimization} From 7521de0aef29446ab0ce85ee1f7a86be1aac564b Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 22:28:20 +0200 Subject: [PATCH 103/112] Add Continuous Barrier Metrics From The Classifier Margins The discrete barrier overlap counts integer class codes, so its gradient is zero almost everywhere and a delta on the switching set. Pointing any differentiation tool at it returns 0.0 silently. Three stacked discontinuities cause that: the trapped mask, mu bin membership, and the class code. The first two are mollified here with a logistic in trap_par and a smooth bin kernel. The third cannot be mollified after the fact, because only the code survives; it needs the margins the classifier forms and discards, which SIMPLE now writes to class_scores.dat (itpplasma/SIMPLE#513). Two continuous scores follow. The J_parallel score is a logistic in the tip spread relative to tol_perpinv, so the classifier's threshold is its zero-width limit. The topology score is a logistic in the negated monotonicity margin, falling back to the J_parallel score where the recurrence test decided and no margin exists, since a constant there would flatten the metric over a whole class of orbits. Both are finite-time over nturns bounce periods, so Lyapunov exposure stays a few bounce times rather than the 1e3-1e4 of a slowing-down trace. That is what makes this the differentiable route and not merely the smooth one. The optimizer objective is now selectable between the discrete metric and either smooth variant, and every response records the discrete value whatever is optimized, so the campaigns stay comparable. Runs without class_scores.dat report the smooth block as unavailable rather than failing, so the discrete campaign is unaffected by the SIMPLE build. Tests pin the property that makes the surrogate valid: as the three widths go to zero the smooth overlap converges to the discrete one, for both classifiers, and it moves under a sub-threshold drift change that the discrete metric cannot see at all. --- .DS_Store | Bin 0 -> 6148 bytes ._.DS_Store | Bin 0 -> 4096 bytes barrier_overlap.py | 57 + build_barrier_scbo_response.py | 34 +- evaluate_barrier_overlap.py | 8 + opt_parameters.csv | 21 + run_barrier_candidate.sh | 4 + .../cases/plunk_beta03/design/manifest.json | 99 + .../plunk_beta03/design/s0p25000/design.npz | Bin 0 -> 32766 bytes .../plunk_beta03/design/s0p25000/start.dat | 9216 +++++++++++++++++ .../plunk_beta03/design/s0p30000/design.npz | Bin 0 -> 33658 bytes .../plunk_beta03/design/s0p30000/start.dat | 9216 +++++++++++++++++ .../plunk_beta03/design/s0p42500/design.npz | Bin 0 -> 33672 bytes .../plunk_beta03/design/s0p42500/start.dat | 9216 +++++++++++++++++ .../plunk_beta03/design/s0p44062/design.npz | Bin 0 -> 33672 bytes 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+++++++++++++++++ smooth_barrier.py | 220 + test_build_barrier_scbo_response.py | 38 + test_optimization/input.QI_000_000000 | 42 + test_optimization/input.QI_000_000033 | 42 + test_optimization/min_dofs_loss.csv | 6 + test_optimization/opt_dofs_loss.csv | 35 + test_optimization/parvmecinfo.txt | 137 + test_optimization/wout_QI_000_000000.nc | Bin 0 -> 187012 bytes test_optimization/wout_QI_000_000033.nc | Bin 0 -> 187012 bytes test_smooth_barrier.py | 212 + 40 files changed, 102328 insertions(+), 3 deletions(-) create mode 100644 .DS_Store create mode 100644 ._.DS_Store create mode 100644 opt_parameters.csv create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/manifest.json create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p25000/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p25000/start.dat create mode 100644 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runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p48750/start.dat create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p51875/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p51875/start.dat create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p55000/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p55000/start.dat create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p61250/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p61250/start.dat create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p67500/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p67500/start.dat create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p80000/design.npz create mode 100644 runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/s0p80000/start.dat create mode 100644 smooth_barrier.py create mode 100644 test_optimization/input.QI_000_000000 create mode 100644 test_optimization/input.QI_000_000033 create mode 100644 test_optimization/min_dofs_loss.csv create mode 100644 test_optimization/opt_dofs_loss.csv create mode 100644 test_optimization/parvmecinfo.txt create mode 100644 test_optimization/wout_QI_000_000000.nc create mode 100644 test_optimization/wout_QI_000_000033.nc create mode 100644 test_smooth_barrier.py diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..bf8ada59ae6dac7947f4c1e880945943b217e52d GIT binary patch literal 6148 zcmeHKy-or_5dId3!9XH~g$2bW_D0^|#PbQTG*LJdOu!@l6n59xTI-wm2EK!}r7<=p zmVUFl!P_8WWsJ^{*>87tW_R|x%MA;_v@iNCpaGyt6)Y{Y`9x%1bVf?vQYRW&V>D=W z(ri4L@l?ZaWk8-?1sfRP80W$BGuNxdxp9^xy;0Vqt@@VUu5UlxZ-w*yFXt!2!n;v= zVJK?Y=Wl{br07zII222e1$M9Idlqvl?=3Z(k2a?{>yERJ3>SL``QkwGT_Hy&!V|TN z5pzwE(Q?G`0B2#|^}EFp#r$7SZ=Tx^Hva|t6wmSfsPH_Savl|BKpFVI46tU4RBH~k zRR)v+WnjvHd>Xg?in>=l4mq1g)ia+i>p$Ybm=cgPuvaiK&PYWx+$xNzDd z?-zT_9lCHBfB7(eXX9@u#_rDbBkK+mJJePgPzFK<%5K<@`oA;({vQVENEuKD{uBeI zl5~$Vqox1Ojhs@R)|o50+1L3ClDJkFz{^v(m+1nBL)UWIhYCu0iY;W;207T z1d#ygV5q>VXjE`C1V%$(Gz3ONU^E0qLtr!nMnhmU1V%$(Gz3ONU^E1%90H6$^FSC3 z dict: + """Smooth overlaps alongside the discrete one, when scores are available. + + ``class_scores.dat`` needs SIMPLE with itpplasma/SIMPLE#513. Without it the + discrete metric still works, so a missing file is reported rather than + raised: a campaign should not die because the smooth variant is absent. + """ + from smooth_barrier import TOL_PERPINV, load_class_scores, smooth_barrier_overlap + + settings = dict(DEFAULT_SMOOTH_WIDTHS) + if widths: + settings.update(widths) + try: + inner = load_class_scores(runs["inner"]) + outer = load_class_scores(runs["outer"]) + except (FileNotFoundError, OSError): + return {"available": False} + + span = float(edges[-1] - edges[0]) + values = {} + for name in ("jpar", "topology"): + values[name] = smooth_barrier_overlap( + inner, + outer, + mu_inner=mu_inner, + mu_outer=mu_outer, + edges=edges, + classifier=name, + chaos_width=settings["chaos"] * TOL_PERPINV, + trapped_width=settings["trapped"], + bin_width=settings["bin"] * span, + ) + return { + "available": True, + "widths": settings, + "smooth_barrier_overlap_jpar": values["jpar"], + "smooth_barrier_overlap_topology": values["topology"], + } + + def _chaotic_fraction(sample: tuple[np.ndarray, np.ndarray, np.ndarray]) -> float: _, classes, trapped = sample count = int(trapped.sum()) diff --git a/build_barrier_scbo_response.py b/build_barrier_scbo_response.py index 12cd890..8995ee9 100644 --- a/build_barrier_scbo_response.py +++ b/build_barrier_scbo_response.py @@ -27,11 +27,35 @@ def base_response(request: dict, status: str, failure_kind: str | None) -> dict: } +#: Objective names. "discrete" is the classifier-counting metric; the smooth +#: variants replace every indicator with a mollified weight and are the ones a +#: differentiation tool could act on. +OBJECTIVES = ("discrete", "smooth-jpar", "smooth-topology") + + +def select_objective(barrier: dict, objective: str) -> float: + if objective == "discrete": + return barrier["barrier_overlap"] + if objective not in OBJECTIVES: + raise ValueError(f"unknown objective {objective}") + smooth = barrier.get("smooth") or {} + if not smooth.get("available"): + raise ValueError( + f"objective {objective} needs class_scores.dat; the SIMPLE build " + "must carry the continuous classifier margins" + ) + key = "smooth_barrier_overlap_" + objective.removeprefix("smooth-") + if key not in smooth: + raise ValueError(f"barrier result carries no {key}") + return smooth[key] + + def successful_response( request: dict, result: dict, geometry: dict, *, + objective: str, inner_surface: float, outer_surface: float, particles_per_surface: int, @@ -54,9 +78,9 @@ def successful_response( if key not in barrier or not np.isclose(barrier[key], value): raise ValueError(f"barrier result has unexpected {key}") - overlap = float(barrier["barrier_overlap"]) + overlap = float(select_objective(barrier, objective)) if not np.isfinite(overlap): - raise ValueError("barrier overlap is not finite") + raise ValueError(f"objective {objective} is not finite") if barrier["trapped_inner"] <= 0 or barrier["trapped_outer"] <= 0: raise ValueError("barrier surfaces carry no trapped particles") @@ -76,9 +100,11 @@ def successful_response( } response["metrics"] = { "objective_name": ( - f"barrier_overlap_{barrier['classifier']}" + f"{objective}_barrier_overlap_{barrier['classifier']}" f"_s{inner_surface:g}_to_s{outer_surface:g}" ), + "objective_kind": objective, + "discrete_barrier_overlap": barrier["barrier_overlap"], "constraint_names": list(geometry["constraint_names"]) + ["prompt_loss"], "constraint_limits": list(geometry["constraint_limits"]) + [prompt_limit], "barrier": barrier, @@ -100,6 +126,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--outer-surface", type=float, default=0.6) root.add_argument("--particles-per-surface", type=int, default=1024) root.add_argument("--prompt-limit", type=float, default=0.05) + root.add_argument("--objective", choices=OBJECTIVES, default="discrete") return root @@ -115,6 +142,7 @@ def main() -> None: request, json.loads(args.result.read_text()), json.loads(args.geometry.read_text()), + objective=args.objective, inner_surface=args.inner_surface, outer_surface=args.outer_surface, particles_per_surface=args.particles_per_surface, diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py index 794aea6..7121af7 100644 --- a/evaluate_barrier_overlap.py +++ b/evaluate_barrier_overlap.py @@ -29,6 +29,9 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--nturns", type=int, default=8) root.add_argument("--seed", type=int, default=12345) root.add_argument("--classifier", default="topology", choices=("topology", "jpar")) + root.add_argument("--smooth-chaos-width", type=float, default=0.25) + root.add_argument("--smooth-trapped-width", type=float, default=0.15) + root.add_argument("--smooth-bin-width", type=float, default=0.05) root.add_argument("--timeout", type=float, default=3600.0) return root @@ -54,6 +57,11 @@ def main() -> None: nturns=args.nturns, seed=args.seed, classifier=args.classifier, + smooth_widths={ + "chaos": args.smooth_chaos_width, + "trapped": args.smooth_trapped_width, + "bin": args.smooth_bin_width, + }, simple_executable=args.simple_executable, timeout_s=args.timeout, ) diff --git a/opt_parameters.csv b/opt_parameters.csv new file mode 100644 index 0000000..7e5d680 --- /dev/null +++ b/opt_parameters.csv @@ -0,0 +1,21 @@ +QA_or_QH,s_initial,nparticles,tfinal,nsamples,multharm,ns_s,ns_tp,nper,npoiper,npoiper2,notrace_passing,nruns,duration_per_run,std_J,mean_J,coeff_variation +QH,0.3,500,0.0005,3000,3,3,3,300,200,120,0,10,4.3166299104690555,0.0,0.31599999999999995,0.0 +QH,0.3,1500,0.0005,3000,3,3,3,300,200,120,0,10,7.704722118377686,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0015,3000,3,3,3,300,200,120,0,10,7.078237009048462,0.0,0.33199999999999996,0.0 +QH,0.3,500.0,0.0005,3000,3,3,3,900,200,120,0,10,11.012152767181396,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,600,120,0,10,12.169547772407531,5.551115123125783e-17,0.308,1.8023101049109684e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,200.0,360,0,10,7.485076951980591,0.0,0.31599999999999995,0.0 +QH,0.3,500,0.0005,3000,3,3,3,300,200,120,0,10,2.5855441331863402,0.0,0.31599999999999995,0.0 +QH,0.3,1500,0.0005,3000,3,3,3,300,200,120,0,10,4.096217155456543,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0015,3000,3,3,3,300,200,120,0,10,4.532854390144348,0.0,0.33199999999999996,0.0 +QH,0.3,500.0,0.0005,3000,3,3,3,900,200,120,0,10,6.513289213180542,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,600,120,0,10,6.728959965705871,5.551115123125783e-17,0.308,1.8023101049109684e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,200.0,360,0,10,3.819419097900391,0.0,0.31599999999999995,0.0 +QH,0.3,500.0,0.0005,9000,3,3,3,300.0,200.0,120.0,0,10,2.8247506380081178,5.551115123125783e-17,0.308,1.8023101049109684e-16 +QH,0.3,500,0.0005,3000,3,3,3,300,200,120,0,10,2.1508986234664915,0.0,0.31599999999999995,0.0 +QH,0.3,1500,0.0005,3000,3,3,3,300,200,120,0,10,3.249243974685669,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0015,3000,3,3,3,300,200,120,0,10,3.044373631477356,0.0,0.33199999999999996,0.0 +QH,0.3,500.0,0.0005,3000,3,3,3,900,200,120,0,10,5.110504889488221,5.551115123125783e-17,0.3200000000000001,1.7347234759768064e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,600,120,0,10,4.952587676048279,5.551115123125783e-17,0.308,1.8023101049109684e-16 +QH,0.3,500.0,0.0005,3000,3,3,3,300.0,200.0,360,0,10,3.2851766109466554,0.0,0.31599999999999995,0.0 +QH,0.3,500.0,0.0005,9000,3,3,3,300.0,200.0,120.0,0,10,2.356355142593384,5.551115123125783e-17,0.308,1.8023101049109684e-16 diff --git a/run_barrier_candidate.sh b/run_barrier_candidate.sh index 8fcd375..1a61835 100755 --- a/run_barrier_candidate.sh +++ b/run_barrier_candidate.sh @@ -66,6 +66,9 @@ python3 "$CODE_ROOT/evaluate_barrier_overlap.py" \ --nturns "${NTURNS:-8}" \ --seed "${PARTICLE_SEED:-12345}" \ --classifier "${CLASSIFIER:-topology}" \ + --smooth-chaos-width "${SMOOTH_CHAOS_WIDTH:-0.25}" \ + --smooth-trapped-width "${SMOOTH_TRAPPED_WIDTH:-0.15}" \ + --smooth-bin-width "${SMOOTH_BIN_WIDTH:-0.05}" \ --timeout "${SIMPLE_TIMEOUT_SECONDS:-3600}" failure_kind=response_failure @@ -77,5 +80,6 @@ python3 "$CODE_ROOT/build_barrier_scbo_response.py" \ --outer-surface "${OUTER_SURFACE:-0.6}" \ --particles-per-surface "$(( ${NTHETA:-8} * ${NZETA:-8} * ${NPITCH:-16} ))" \ --prompt-limit "${PROMPT_LIMIT:-0.05}" \ + --objective "${OBJECTIVE:-discrete}" \ --out "$case_root/response.json" trap - ERR diff --git a/runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/manifest.json b/runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/manifest.json new file mode 100644 index 0000000..92703e9 --- /dev/null +++ b/runs/plasma_simple_proxy_correlation_v1/cases/plunk_beta03/design/manifest.json @@ -0,0 +1,99 @@ +{ + "b_scale": 5.870331735243639, + "coordinate_convention": "SIMPLE Boozer angles mapped to VMEC reference starts", + "input_kind": "boozer_chartmap", + "invariant_calibration": "same executable, same point, 10 microsecond trace", + "lambda_definition": "mu * 5.865 T / E", + "mpol": 16, + "nmu": 9, + "ntheta": 16, + "ntor": 16, + "nzeta": 16, + "records": [ + { + "design_sha256": "79d948c848c8ee415f54dba9758e5891732baaf4472b940e80003268216995da", + "name": "s0p25000", + "particles": 9216, + "start_sha256": "b3bcce85090fa47c95f9b76b1c10cf022f222ecd821e41afb5f324bbe78da097", + "surface": 0.25 + }, + { + "design_sha256": "5a8a87d97469cc90bf7ba228ac89c8cbfbb5c73e17d1c5de372ff21ab9a31ace", + "name": "s0p30000", + "particles": 9216, + "start_sha256": "df72a737cc4f29876c122ab1ebacaa330a01840ba1aa6a58813b8e6cc34f9005", + "surface": 0.3 + }, + { + "design_sha256": "c973598b5cdcac54169c2fa734c8c2f52bb4f0fc3a825f5061f35c53cb58d8f5", + "name": "s0p42500", + "particles": 9216, + "start_sha256": "c2ecf50abe312fa0b68262813f7439674b9c35ea2d40f25c4257d52a91ae97dc", + "surface": 0.425 + }, + { + "design_sha256": "7630560d0bbc43a90c9bd819e336bc83eaf35b14a2ace940296aa7804f9ac67d", + "name": "s0p44062", + "particles": 9216, + "start_sha256": "4198ce838f98ba4d6d79811c9071f440e14ab57ca0f0281d5701a0143b9752fe", + "surface": 0.440625 + }, + { + "design_sha256": "ae9590f82332109d34a6805ea9478bd9e6f52adc70111e84c715485efa99c856", + "name": "s0p45625", + "particles": 9216, + "start_sha256": "fc0aa41893a9c4b31ae89ee3f332bd171e0dcb5ebf3705c48da11621b95dce94", + "surface": 0.45625 + }, + { + "design_sha256": "14385962fd2d86385e670ab15b78afb749191660e05c041c005f3f629a355e87", + "name": "s0p48750", + "particles": 9216, + "start_sha256": "a6cca86ce3b9267878caffe731b7dc8a7daddea3d917d0eb0f3890a18caccb16", + "surface": 0.4875 + }, + { + "design_sha256": "0b3c539d739574ee75fe5efd72266ba0d6783a44d03d1662e29407cc4d349059", + "name": "s0p51875", + "particles": 9216, + "start_sha256": "397300efc690883f62f38acd4ba78f90b3c58c9c5152b6fa4c2306ecae223b7c", + "surface": 0.51875 + }, + { + "design_sha256": "5fc6de2f13beb6e30b0f21f0c8c1014e5d3eef480422b195e7064a690f829560", + "name": 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run.""" + path = Path(run) / "class_scores.dat" + table = np.loadtxt(path, ndmin=2) + if table.shape[1] < 6: + raise ValueError( + f"{path} has {table.shape[1]} columns; expected index, spread, " + "reference, margin, status and trap_par" + ) + if not np.array_equal( + table[:, 0].astype(int), np.arange(1, table.shape[0] + 1) + ): + raise ValueError(f"{path} particle indices are not sequential") + return ClassifierScores( + jpar_spread=table[:, 1], + jpar_reference=table[:, 2], + topology_margin=table[:, 3], + status=table[:, 4].astype(int), + trap_par=table[:, 5], + ) + + +def logistic(x: np.ndarray, *, width: float) -> np.ndarray: + """Numerically safe logistic with a mollifier width.""" + if not np.isfinite(width) or width <= 0.0: + raise ValueError("mollifier width must be finite and positive") + return 0.5 * (1.0 + np.tanh(np.asarray(x, dtype=float) / (2.0 * width))) + + +def trapped_weight(trap_par: np.ndarray, *, width: float) -> np.ndarray: + """Soft replacement for the ``trap_par > 0`` mask. + + ``trap_par`` is the normalised trapping parameter, positive for trapped + orbits and crossing zero at the trapped-passing boundary. The hard mask + makes the metric jump whenever a start point crosses that boundary as the + geometry changes; the logistic makes it slide. + """ + return logistic(np.asarray(trap_par, dtype=float), width=width) + + +def jpar_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: + """Continuous J_parallel non-conservation, in [0, 1]. + + The classifier's test is ``spread > tol_perpinv``; the score is a logistic + in ``spread / tol_perpinv - 1`` so that a hard threshold is the zero-width + limit. Orbits that never resolved carry no spread and are scored 1, the + same side the classifier puts them on: an orbit that could not be shown + regular within ``nturns`` is treated as non-conserving. + """ + ratio = np.asarray(scores.jpar_spread, dtype=float) / TOL_PERPINV - 1.0 + value = logistic(ratio, width=width) + return np.where(_has_jpar(scores), value, 1.0) + + +def topology_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: + """Continuous ideal-orbit violation, in [0, 1]. + + The classifier's test is ``margin < 0``; the score is a logistic in the + negated margin. Orbits without a margin fall back to the J_parallel score + rather than to a constant, because a run can resolve the invariant while + the recurrence test decides the topology, and a constant there would flatten + the metric over a whole class of orbits. + """ + value = logistic(-np.asarray(scores.topology_margin, dtype=float), width=width) + return np.where( + scores.status == STATUS_MARGIN, value, jpar_chaos_score(scores, width=width) + ) + + +def _has_jpar(scores: ClassifierScores) -> np.ndarray: + return np.isin(scores.status, (STATUS_MARGIN, STATUS_NO_MARGIN)) + + +def chaos_score( + scores: ClassifierScores, *, classifier: str, width: float +) -> np.ndarray: + if classifier == "jpar": + return jpar_chaos_score(scores, width=width) + if classifier == "topology": + return topology_chaos_score(scores, width=width) + raise ValueError(f"unknown classifier {classifier}") + + +def bin_weights(mu: np.ndarray, edges: np.ndarray, *, width: float) -> np.ndarray: + """Soft bin membership, shape (bins, particles). + + Each bin's weight is the difference of two logistics, which is the + mollified indicator of the interval. Weights are a partition of unity in + the zero-width limit, so the smooth metric reduces to the discrete one. + """ + mu = np.asarray(mu, dtype=float) + edges = np.asarray(edges, dtype=float) + if edges.ndim != 1 or edges.size < 2 or not np.all(np.diff(edges) > 0.0): + raise ValueError("mu bin edges must be increasing and at least two") + lower = logistic(mu[None, :] - edges[:-1, None], width=width) + upper = logistic(mu[None, :] - edges[1:, None], width=width) + return lower - upper + + +def smooth_barrier_overlap( + inner: ClassifierScores, + outer: ClassifierScores, + *, + mu_inner: np.ndarray, + mu_outer: np.ndarray, + edges: np.ndarray, + classifier: str, + chaos_width: float, + trapped_width: float, + bin_width: float, +) -> float: + """Mollified barrier overlap. + + Same shape as the discrete metric — a sum over mu bins of the birth-chaotic + probability times the barrier-breach fraction — with every indicator + replaced by a smooth weight. As all three widths go to zero this converges + to :func:`barrier_overlap.barrier_overlap_samples`. + + ``mu_inner`` and ``mu_outer`` are the perpendicular invariants from + ``class_parts.dat``, the same labels the discrete metric bins on. They are + passed in rather than taken from the score file because the parallel + invariant that lives there is a different constant of motion. + """ + inner_trapped = trapped_weight(inner.trap_par, width=trapped_width) + outer_trapped = trapped_weight(outer.trap_par, width=trapped_width) + inner_total = float(inner_trapped.sum()) + outer_total = float(outer_trapped.sum()) + if inner_total <= 0.0 or outer_total <= 0.0: + return float("nan") + + inner_chaos = chaos_score(inner, classifier=classifier, width=chaos_width) + outer_chaos = chaos_score(outer, classifier=classifier, width=chaos_width) + + mu_inner = np.asarray(mu_inner, dtype=float) + mu_outer = np.asarray(mu_outer, dtype=float) + if mu_inner.shape != inner.jpar_spread.shape: + raise ValueError("inner mu and classifier scores have different lengths") + if mu_outer.shape != outer.jpar_spread.shape: + raise ValueError("outer mu and classifier scores have different lengths") + inner_bins = bin_weights(mu_inner, edges, width=bin_width) + outer_bins = bin_weights(mu_outer, edges, width=bin_width) + + birth = (inner_bins * (inner_trapped * inner_chaos)[None, :]).sum(axis=1) + barrier_mass = (outer_bins * outer_trapped[None, :]).sum(axis=1) + barrier_chaos = (outer_bins * (outer_trapped * outer_chaos)[None, :]).sum(axis=1) + + with np.errstate(invalid="ignore", divide="ignore"): + breach = np.where(barrier_mass > 0.0, barrier_chaos / barrier_mass, 0.0) + return float((birth / inner_total * breach).sum()) diff --git a/test_build_barrier_scbo_response.py b/test_build_barrier_scbo_response.py index 27a677f..717e3db 100644 --- a/test_build_barrier_scbo_response.py +++ b/test_build_barrier_scbo_response.py @@ -21,6 +21,11 @@ def barrier_result(**overrides): barrier = { "barrier_overlap": 0.125, + "smooth": { + "available": True, + "smooth_barrier_overlap_jpar": 0.0875, + "smooth_barrier_overlap_topology": 0.1400, + }, "classifier": "topology", "prompt_loss_inner": 0.02, "trapped_inner": 300, @@ -39,6 +44,7 @@ def barrier_result(**overrides): def build(result=None, geometry=None, **kwargs): options = { + "objective": "discrete", "inner_surface": 0.25, "outer_surface": 0.6, "particles_per_surface": 1024, @@ -102,3 +108,35 @@ def test_failure_response_carries_no_observation() -> None: assert response["observation"] is None assert response["failure_kind"] == "equilibrium_failure" assert json.dumps(response) + + +# --- objective selection -------------------------------------------------- + + +def test_smooth_objectives_are_selectable() -> None: + assert build(objective="smooth-jpar")["observation"]["value"] == pytest.approx(0.0875) + assert build(objective="smooth-topology")["observation"]["value"] == pytest.approx(0.14) + + +def test_the_discrete_value_is_recorded_whatever_is_optimized() -> None: + response = build(objective="smooth-jpar") + assert response["metrics"]["discrete_barrier_overlap"] == pytest.approx(0.125) + assert response["metrics"]["objective_kind"] == "smooth-jpar" + + +def test_a_smooth_objective_without_scores_is_rejected() -> None: + result = barrier_result() + result["barrier"]["smooth"] = {"available": False} + with pytest.raises(ValueError, match="class_scores"): + build(result, objective="smooth-jpar") + + +def test_discrete_still_works_without_smooth_scores() -> None: + result = barrier_result() + result["barrier"]["smooth"] = {"available": False} + assert build(result)["observation"]["value"] == pytest.approx(0.125) + + +def test_unknown_objective_is_rejected() -> None: + with pytest.raises(ValueError): + build(objective="smooth-fractal") diff --git a/test_optimization/input.QI_000_000000 b/test_optimization/input.QI_000_000000 new file mode 100644 index 0000000..fc350aa --- /dev/null +++ b/test_optimization/input.QI_000_000000 @@ -0,0 +1,42 @@ +&INDATA +! This file created by simsopt on July 15 2026, 22:01:10 + +! ---- Geometric parameters ---- +NFP = 3 +LASYM = F + +! ---- Resolution parameters ---- +MPOL = 5 +NTOR = 5 +NTHETA = 16 +NZETA = 14 +NS_ARRAY = 16 +NITER_ARRAY = 1000 +FTOL_ARRAY = 1e-11 + +! ---- Boundary toroidal flux ---- +PHIEDGE = 0.03141592653589793 + +! ---- Pressure profile specification ---- +PMASS_TYPE = "power_series" +AM = 0.0 +PRES_SCALE = 1.0 + +! ---- Profile specification of iota or current ---- +NCURR = 1 +CURTOR = 0.0 +PCURR_TYPE = "power_series" +AC = 0.0 + +! ---- Other numerical parameters ---- +DELT = 0.9 +NSTEP = 200 + +! ---- Boundary shape. Array index order is (n, m) ---- +RBC( 0, 0) = 1.000000000000000e+00, ZBS( 0, 0) = 0.000000000000000e+00 +RBC( 1, 0) = -1.645010471975988e-01, ZBS( 1, 0) = 0.000000000000000e+00 +RBC( -1, 1) = -1.161700347228537e-01, ZBS( -1, 1) = 6.202491211906338e-02 +RBC( 0, 1) = 1.675416036603739e-01, ZBS( 0, 1) = 1.342910783180185e-01 +RBC( 1, 1) = 1.285613616151160e-02, ZBS( 1, 1) = -7.578190687144301e-03 +/ + diff --git a/test_optimization/input.QI_000_000033 b/test_optimization/input.QI_000_000033 new file mode 100644 index 0000000..ed55e22 --- /dev/null +++ b/test_optimization/input.QI_000_000033 @@ -0,0 +1,42 @@ +&INDATA +! This file created by simsopt on July 15 2026, 22:02:47 + +! ---- Geometric parameters ---- +NFP = 3 +LASYM = F + +! ---- Resolution parameters ---- +MPOL = 5 +NTOR = 5 +NTHETA = 16 +NZETA = 14 +NS_ARRAY = 16 +NITER_ARRAY = 1000 +FTOL_ARRAY = 1e-11 + +! ---- Boundary toroidal flux ---- +PHIEDGE = 0.03141592653589793 + +! ---- Pressure profile specification ---- +PMASS_TYPE = "power_series" +AM = 0.0 +PRES_SCALE = 1.0 + +! ---- Profile specification of iota or current ---- +NCURR = 1 +CURTOR = 0.0 +PCURR_TYPE = "power_series" +AC = 0.0 + +! ---- Other numerical parameters ---- +DELT = 0.9 +NSTEP = 200 + +! ---- Boundary shape. Array index order is (n, m) ---- +RBC( 0, 0) = 1.000000000000000e+00, ZBS( 0, 0) = 0.000000000000000e+00 +RBC( 1, 0) = -1.761516556143761e-01, ZBS( 1, 0) = 0.000000000000000e+00 +RBC( -1, 1) = -1.161700347228537e-01, ZBS( -1, 1) = 6.202491211906338e-02 +RBC( 0, 1) = 1.675416036603739e-01, ZBS( 0, 1) = 1.342910783180185e-01 +RBC( 1, 1) = 1.285613616151160e-02, ZBS( 1, 1) = -7.578190687144301e-03 +/ + diff --git a/test_optimization/min_dofs_loss.csv b/test_optimization/min_dofs_loss.csv new file mode 100644 index 0000000..f4652fe --- /dev/null +++ b/test_optimization/min_dofs_loss.csv @@ -0,0 +1,6 @@ +x(0),x(1),x(2),x(3),x(4),x(5),x(6),x(7),mean_iota,aspect,loss_fraction,quasisymmetry,well,effective_1o_time +-0.011981051415205002,-0.1161700347228537,0.1675416036603739,0.0128561361615116,0.0,0.06202491211906338,0.1342910783180185,-0.007578190687144301,-0.73597231469977,8.127206405378717,0.45799999999999996,9.883238246565895,-0.07734855421144393,0.0 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+ + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + + >>> grid resolution: 16 + >>> active processors: 1 + >>> xc/gc size: 2880 + ------------------------------------------------------------ + diff --git a/test_optimization/wout_QI_000_000000.nc b/test_optimization/wout_QI_000_000000.nc new file mode 100644 index 0000000000000000000000000000000000000000..192f13798030698aea4926bb3b71e9868c18918c GIT binary patch literal 187012 zcmeEv2UHcw)-E}NWI<5@2?Bx$q8Ls!f}kQMOb7~+MaelzMuL(NF@Pc&ksu(knkZ3; zB9e2C5(E)>eE_{WGk0e0`|rK)z4ffMy1%ZfulC-xccs(kpfX3~hzQma6$aGUMX9A{ zpe8E1TU2zdTkmX3kC^=ck3h|E-7OV7e=HBXP-NzC;O 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status, trap_par, reference=None): + n = len(spread) + return sb.ClassifierScores( + jpar_spread=np.asarray(spread, dtype=float), + jpar_reference=np.asarray( + reference if reference is not None else np.full(n, 1000.0), dtype=float + ), + topology_margin=np.asarray(margin, dtype=float), + status=np.asarray(status, dtype=int), + trap_par=np.asarray(trap_par, dtype=float), + ) + + +# --- mollifier building blocks ------------------------------------------- + + +def test_logistic_is_monotone_and_bounded() -> None: + x = np.linspace(-10.0, 10.0, 101) + y = sb.logistic(x, width=1.0) + assert np.all(np.diff(y) > 0.0) + assert y.min() > 0.0 and y.max() < 1.0 + assert sb.logistic(np.array([0.0]), width=1.0)[0] == pytest.approx(0.5) + + +def test_logistic_rejects_a_nonpositive_width() -> None: + for bad in (0.0, -1.0, np.inf, np.nan): + with pytest.raises(ValueError): + sb.logistic(np.array([0.0]), width=bad) + + +def test_narrow_logistic_approaches_the_step_it_replaces() -> None: + x = np.array([-1.0, 1.0]) + y = sb.logistic(x, width=1e-3) + assert y[0] < 1e-6 + assert y[1] > 1.0 - 1e-6 + + +def test_bin_weights_partition_unity_inside_the_range() -> None: + mu = np.array([0.005, 0.015, 0.025, 0.035]) + weights = sb.bin_weights(mu, EDGES, width=1e-4) + assert weights.shape == (4, 4) + assert np.allclose(weights.sum(axis=0), 1.0, atol=1e-3) + + +def test_bin_weights_reject_unsorted_edges() -> None: + with pytest.raises(ValueError): + sb.bin_weights(np.array([0.1]), np.array([1.0, 0.0]), width=0.1) + + +def test_wider_bins_spread_a_point_across_neighbours() -> None: + mu = np.array([0.0201]) # just past an edge + sharp = sb.bin_weights(mu, EDGES, width=1e-5)[:, 0] + soft = sb.bin_weights(mu, EDGES, width=5e-3)[:, 0] + assert sharp.max() > 0.99 + assert soft.max() < 0.99 + assert np.count_nonzero(soft > 0.01) > np.count_nonzero(sharp > 0.01) + + +# --- chaos scores --------------------------------------------------------- + + +def test_jpar_score_brackets_the_classifier_threshold() -> None: + s = scores([0.0, sb.TOL_PERPINV, 100.0], [0.0] * 3, [1, 1, 1], [1.0] * 3) + value = sb.jpar_chaos_score(s, width=1e-3) + assert value[0] < 0.01 + assert value[1] == pytest.approx(0.5, abs=1e-6) + assert value[2] > 0.99 + + +def test_unresolved_orbits_score_as_non_conserving() -> None: + s = scores([0.0, 0.0], [0.0, 0.0], [sb.STATUS_UNRESOLVED, sb.STATUS_EARLY_STOCHASTIC], [1.0, 1.0]) + assert np.allclose(sb.jpar_chaos_score(s, width=0.1), 1.0) + + +def test_topology_score_follows_the_margin_sign() -> None: + s = scores([0.0] * 3, [-1.0, 0.0, 1.0], [1, 1, 1], [1.0] * 3) + value = sb.topology_chaos_score(s, width=1e-3) + assert value[0] > 0.99 + assert value[1] == pytest.approx(0.5, abs=1e-6) + assert value[2] < 0.01 + + +def test_topology_score_falls_back_where_no_margin_exists() -> None: + s = scores([100.0], [0.0], [sb.STATUS_NO_MARGIN], [1.0]) + assert sb.topology_chaos_score(s, width=1e-3)[0] > 0.99 + + +def test_unknown_classifier_is_rejected() -> None: + s = scores([0.0], [0.0], [1], [1.0]) + with pytest.raises(ValueError): + sb.chaos_score(s, classifier="fractal", width=0.1) + + +# --- the convergence property that makes this a valid surrogate ---------- + + +def _discrete_equivalent(s: sb.ClassifierScores, mu, classifier): + """Integer classes implied by the same margins, for the discrete metric. + + Mirrors the fallbacks in the smooth scores exactly: an orbit with no + J_parallel spread counts as non-conserving, and the topology score falls + back to the J_parallel one where no margin was formed. + """ + jpar = np.where(s.jpar_spread > sb.TOL_PERPINV, 2, 1) + jpar = np.where(np.isin(s.status, (sb.STATUS_MARGIN, sb.STATUS_NO_MARGIN)), jpar, 2) + if classifier == "jpar": + code = jpar + else: + code = np.where( + s.status == sb.STATUS_MARGIN, + np.where(s.topology_margin < 0.0, 2, 1), + jpar, + ) + return mu, code, s.trap_par > 0.0 + + +@pytest.mark.parametrize("classifier", ["jpar", "topology"]) +def test_smooth_overlap_converges_to_the_discrete_metric(classifier) -> None: + rng = np.random.default_rng(20260804) + n = 400 + mu_in = rng.uniform(0.002, 0.038, n) + mu_out = rng.uniform(0.002, 0.038, n) + inner = scores( + rng.uniform(0.0, 40.0, n), rng.uniform(-1.0, 1.0, n), + rng.choice([1, 3], n), rng.uniform(-1.0, 1.0, n), + ) + outer = scores( + rng.uniform(0.0, 40.0, n), rng.uniform(-1.0, 1.0, n), + rng.choice([1, 3], n), rng.uniform(-1.0, 1.0, n), + ) + discrete = barrier_overlap_samples( + *_discrete_equivalent(inner, mu_in, classifier), + *_discrete_equivalent(outer, mu_out, classifier), + edges=EDGES, + ) + previous = None + for width in (1e-1, 1e-2, 1e-3, 1e-5): + smooth = sb.smooth_barrier_overlap( + inner, outer, mu_inner=mu_in, mu_outer=mu_out, edges=EDGES, + classifier=classifier, + chaos_width=width * sb.TOL_PERPINV, + trapped_width=width, + bin_width=width * 0.04, + ) + error = abs(smooth - discrete) + if previous is not None: + assert error <= previous + 1e-9, "narrowing the mollifier diverged" + previous = error + assert previous < 1e-3, f"did not converge to the discrete metric: {previous}" + + +def test_smooth_overlap_responds_where_the_discrete_one_cannot() -> None: + """A sub-threshold drift change moves the smooth metric, not the discrete one.""" + n = 200 + mu = np.linspace(0.003, 0.037, n) + trap = np.full(n, 1.0) + base = scores(np.full(n, 5.0), np.zeros(n), np.full(n, 3), trap) + nudged = scores(np.full(n, 7.0), np.zeros(n), np.full(n, 3), trap) + + discrete_base = barrier_overlap_samples( + *_discrete_equivalent(base, mu, "jpar"), + *_discrete_equivalent(base, mu, "jpar"), edges=EDGES) + discrete_nudged = barrier_overlap_samples( + *_discrete_equivalent(nudged, mu, "jpar"), + *_discrete_equivalent(nudged, mu, "jpar"), edges=EDGES) + assert discrete_base == discrete_nudged # both below threshold: no signal + + kwargs = dict( + mu_inner=mu, mu_outer=mu, edges=EDGES, classifier="jpar", + chaos_width=sb.TOL_PERPINV * 0.2, trapped_width=0.1, bin_width=0.002, + ) + smooth_base = sb.smooth_barrier_overlap(base, base, **kwargs) + smooth_nudged = sb.smooth_barrier_overlap(nudged, nudged, **kwargs) + assert smooth_nudged > smooth_base + + +def test_overlap_is_nan_without_trapped_weight() -> None: + n = 8 + s = scores(np.zeros(n), np.zeros(n), np.full(n, 1), np.full(n, -50.0)) + value = sb.smooth_barrier_overlap( + s, s, mu_inner=np.linspace(0.01, 0.03, n), + mu_outer=np.linspace(0.01, 0.03, n), edges=EDGES, classifier="jpar", + chaos_width=1.0, trapped_width=1e-3, bin_width=1e-3, + ) + assert np.isnan(value) + + +def test_reader_rejects_nonsequential_indices(tmp_path) -> None: + np.savetxt(tmp_path / "class_scores.dat", np.array([[2, 0.0, 1.0, 0.0, 1, 0.5]])) + with pytest.raises(ValueError): + sb.load_class_scores(tmp_path) + + +def test_reader_round_trips_a_written_table(tmp_path) -> None: + rows = np.array([[1, 3.0, 100.0, -0.2, 1, 0.4], [2, 30.0, 90.0, 0.1, 3, -0.2]]) + np.savetxt(tmp_path / "class_scores.dat", rows) + s = sb.load_class_scores(tmp_path) + assert len(s) == 2 + assert s.jpar_spread[1] == pytest.approx(30.0) + assert s.status.tolist() == [1, 3] + assert s.trap_par[0] == pytest.approx(0.4) From 5710ba80ef0577337a2e3a71d99a77459b2c13eb Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 22:40:01 +0200 Subject: [PATCH 104/112] Fix The Mu Scale And Censor Unresolved Orbits MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Two faults the first cluster run exposed. The bin edges ran from zero to 1/B with B in Tesla, but SIMPLE carries the field in Gauss, so perp_inv is of order 1e-5 and every trapped particle landed in the first bin. A mu-resolved metric was silently a single-bin one, and the smooth bin width, taken as a fraction of that span, was three orders of magnitude wider than the data. Edges now sit on the Gauss scale and are centred on the reference mu with a band set by the mirror ratio, since trapped particles occupy a narrow band rather than reaching down to zero. The smooth bin width is a fraction of the bin spacing. Unresolved orbits were scored as chaotic, which rewards designs whose orbits merely resolve faster. On the reference equilibrium 57 percent of trapped orbits do not resolve within nturns, so that choice dominated the metric. They are censored instead — dropped from numerator and denominator alike — and the resolved fraction is reported per surface and classifier so the dilution stays visible. --- barrier_overlap.py | 48 ++++++++++++++++++++++++----- smooth_barrier.py | 47 +++++++++++++++++++++-------- test_barrier_overlap.py | 23 +++++++++++++- test_smooth_barrier.py | 67 +++++++++++++++++++++++++++-------------- 4 files changed, 141 insertions(+), 44 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index 18df6f2..8ae1f78 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -278,17 +278,41 @@ def barrier_overlap_samples( return float(overlap) +#: SIMPLE carries the field in Gauss, so ``perp_inv = v_perp**2 / B`` for a +#: normalised speed sits near ``1 / (B[T] * 1e4)`` — of order 1e-5 at reactor +#: field, not of order 0.1. +GAUSS_PER_TESLA = 1.0e4 + +#: Fraction of the reference mu the bin band spans on either side. Trapped +#: particles occupy roughly ``1/B_max`` to ``1/B_min``, a factor set by the +#: mirror ratio; +-30% covers a mirror ratio of 0.2 with margin. +MU_BAND_FRACTION = 0.3 + + +def reference_mu() -> float: + """Perpendicular invariant of a trapped particle at the reactor field.""" + return 1.0 / (B_TARGET * GAUSS_PER_TESLA) + + def fixed_mu_edges(b_scale: float, *, nbins: int) -> np.ndarray: """Design-independent mu bin edges. - ``perp_inv`` is ``v_perp**2 / B`` in SIMPLE's normalised units, so for a - normalised speed of one it is bounded by ``1 / B_min``. Anchoring the + ``perp_inv`` is ``v_perp**2 / B`` in SIMPLE's units, so for a normalised + speed of one it is of order ``1 / B_min`` with B in Gauss. Anchoring the edges to the reactor field rather than to the sample range keeps the bins identical across candidates, which is what the optimizer needs. + + The band is centred on the reference mu rather than starting at zero. + Trapped particles occupy a narrow band set by the mirror ratio, so bins + running from zero put every one of them in the first bin and throw away + all the mu resolution the metric is built on. """ if nbins <= 0 or not np.isfinite(b_scale) or b_scale <= 0.0: raise ValueError("bin count and field scale must be positive") - return np.linspace(0.0, 1.0 / B_TARGET, nbins + 1) + centre = reference_mu() + return np.linspace( + centre * (1.0 - MU_BAND_FRACTION), centre * (1.0 + MU_BAND_FRACTION), nbins + 1 + ) def classification_loss_metrics( @@ -478,8 +502,10 @@ def barrier_metrics( #: Default mollifier widths. The chaos width is relative to tol_perpinv, the -#: trapped width to the trapping parameter, and the bin width to the mu range. -DEFAULT_SMOOTH_WIDTHS = {"chaos": 0.25, "trapped": 0.15, "bin": 0.05} +#: trapped width is absolute in the trapping parameter, and the bin width is +#: relative to the bin spacing — not to the whole mu span, which would smear a +#: point across every bin. +DEFAULT_SMOOTH_WIDTHS = {"chaos": 0.25, "trapped": 0.15, "bin": 0.5} def _smooth_metrics( @@ -507,7 +533,7 @@ def _smooth_metrics( except (FileNotFoundError, OSError): return {"available": False} - span = float(edges[-1] - edges[0]) + spacing = float(edges[1] - edges[0]) values = {} for name in ("jpar", "topology"): values[name] = smooth_barrier_overlap( @@ -519,11 +545,19 @@ def _smooth_metrics( classifier=name, chaos_width=settings["chaos"] * TOL_PERPINV, trapped_width=settings["trapped"], - bin_width=settings["bin"] * span, + bin_width=settings["bin"] * spacing, ) + from smooth_barrier import resolved_fraction + + resolved = { + f"{label}_{name}": resolved_fraction(scores, classifier=name) + for label, scores in (("inner", inner), ("outer", outer)) + for name in ("jpar", "topology") + } return { "available": True, "widths": settings, + "resolved_fraction": resolved, "smooth_barrier_overlap_jpar": values["jpar"], "smooth_barrier_overlap_topology": values["topology"], } diff --git a/smooth_barrier.py b/smooth_barrier.py index 761a05e..ff25cdf 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -109,33 +109,50 @@ def trapped_weight(trap_par: np.ndarray, *, width: float) -> np.ndarray: return logistic(np.asarray(trap_par, dtype=float), width=width) +def resolution_weight(scores: ClassifierScores, *, classifier: str) -> np.ndarray: + """Whether an orbit carries the margin the score needs. + + Unresolved orbits are censored, not classified. Scoring them as chaotic + would reward designs whose orbits merely resolve faster; scoring them as + regular would hide real losses. They are excluded from numerator and + denominator alike, and :func:`resolved_fraction` reports how many were + dropped so the dilution stays visible. + """ + if classifier == "jpar": + return np.isin( + scores.status, (STATUS_MARGIN, STATUS_NO_MARGIN) + ).astype(float) + if classifier == "topology": + return (scores.status == STATUS_MARGIN).astype(float) + raise ValueError(f"unknown classifier {classifier}") + + +def resolved_fraction(scores: ClassifierScores, *, classifier: str) -> float: + return float(np.mean(resolution_weight(scores, classifier=classifier))) + + def jpar_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: """Continuous J_parallel non-conservation, in [0, 1]. The classifier's test is ``spread > tol_perpinv``; the score is a logistic in ``spread / tol_perpinv - 1`` so that a hard threshold is the zero-width - limit. Orbits that never resolved carry no spread and are scored 1, the - same side the classifier puts them on: an orbit that could not be shown - regular within ``nturns`` is treated as non-conserving. + limit. Orbits with no spread score 0 here and are removed by the + resolution weight rather than by a value choice. """ ratio = np.asarray(scores.jpar_spread, dtype=float) / TOL_PERPINV - 1.0 value = logistic(ratio, width=width) - return np.where(_has_jpar(scores), value, 1.0) + return np.where(_has_jpar(scores), value, 0.0) def topology_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: """Continuous ideal-orbit violation, in [0, 1]. The classifier's test is ``margin < 0``; the score is a logistic in the - negated margin. Orbits without a margin fall back to the J_parallel score - rather than to a constant, because a run can resolve the invariant while - the recurrence test decides the topology, and a constant there would flatten - the metric over a whole class of orbits. + negated margin. Orbits without a margin score 0 here and are removed by the + resolution weight. """ value = logistic(-np.asarray(scores.topology_margin, dtype=float), width=width) - return np.where( - scores.status == STATUS_MARGIN, value, jpar_chaos_score(scores, width=width) - ) + return np.where(scores.status == STATUS_MARGIN, value, 0.0) def _has_jpar(scores: ClassifierScores) -> np.ndarray: @@ -192,8 +209,12 @@ def smooth_barrier_overlap( passed in rather than taken from the score file because the parallel invariant that lives there is a different constant of motion. """ - inner_trapped = trapped_weight(inner.trap_par, width=trapped_width) - outer_trapped = trapped_weight(outer.trap_par, width=trapped_width) + inner_trapped = trapped_weight(inner.trap_par, width=trapped_width) * ( + resolution_weight(inner, classifier=classifier) + ) + outer_trapped = trapped_weight(outer.trap_par, width=trapped_width) * ( + resolution_weight(outer, classifier=classifier) + ) inner_total = float(inner_trapped.sum()) outer_total = float(outer_trapped.sum()) if inner_total <= 0.0 or outer_total <= 0.0: diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index 12ab0ab..d22706a 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -129,7 +129,28 @@ def test_mu_edges_do_not_depend_on_the_sample() -> None: second = bo.fixed_mu_edges(2.0, nbins=16) assert np.array_equal(first, second) assert first.size == 17 - assert first[0] == 0.0 + + +def test_mu_edges_sit_on_the_gauss_scale_simple_actually_uses() -> None: + """A measured trapped band from a reactor-scale run must land inside. + + SIMPLE carries the field in Gauss, so perp_inv is of order 1e-5, not 0.1. + Edges on the Tesla scale put every trapped particle in the first bin and + silently reduce a mu-resolved metric to a single-bin one. + """ + edges = bo.fixed_mu_edges(1.0, nbins=16) + observed_low, observed_high = 1.4324e-05, 1.7896e-05 + assert edges[0] < observed_low + assert edges[-1] > observed_high + occupied = np.unique(np.digitize([observed_low, observed_high], edges)) + assert occupied.size > 1, "the trapped band must span more than one bin" + + +def test_mu_band_is_centred_not_started_at_zero() -> None: + edges = bo.fixed_mu_edges(1.0, nbins=8) + centre = bo.reference_mu() + assert edges[0] > 0.0 + assert edges[0] < centre < edges[-1] def test_namelist_pins_the_fast_classifier_without_the_fractal_cut() -> None: diff --git a/test_smooth_barrier.py b/test_smooth_barrier.py index e8c70c2..d864ac6 100644 --- a/test_smooth_barrier.py +++ b/test_smooth_barrier.py @@ -6,7 +6,7 @@ import smooth_barrier as sb from barrier_overlap import barrier_overlap_samples -EDGES = np.linspace(0.0, 0.04, 5) +EDGES = np.linspace(0.010, 0.030, 5) def scores(spread, margin, status, trap_par, reference=None): @@ -47,7 +47,7 @@ def test_narrow_logistic_approaches_the_step_it_replaces() -> None: def test_bin_weights_partition_unity_inside_the_range() -> None: - mu = np.array([0.005, 0.015, 0.025, 0.035]) + mu = np.array([0.012, 0.017, 0.022, 0.027]) weights = sb.bin_weights(mu, EDGES, width=1e-4) assert weights.shape == (4, 4) assert np.allclose(weights.sum(axis=0), 1.0, atol=1e-3) @@ -59,7 +59,7 @@ def test_bin_weights_reject_unsorted_edges() -> None: def test_wider_bins_spread_a_point_across_neighbours() -> None: - mu = np.array([0.0201]) # just past an edge + mu = np.array([0.0151]) # just past an edge sharp = sb.bin_weights(mu, EDGES, width=1e-5)[:, 0] soft = sb.bin_weights(mu, EDGES, width=5e-3)[:, 0] assert sharp.max() > 0.99 @@ -78,9 +78,33 @@ def test_jpar_score_brackets_the_classifier_threshold() -> None: assert value[2] > 0.99 -def test_unresolved_orbits_score_as_non_conserving() -> None: - s = scores([0.0, 0.0], [0.0, 0.0], [sb.STATUS_UNRESOLVED, sb.STATUS_EARLY_STOCHASTIC], [1.0, 1.0]) - assert np.allclose(sb.jpar_chaos_score(s, width=0.1), 1.0) +def test_unresolved_orbits_are_censored_not_scored() -> None: + s = scores( + [0.0, 0.0, 20.0], + [0.0, 0.0, 0.0], + [sb.STATUS_UNRESOLVED, sb.STATUS_EARLY_STOCHASTIC, sb.STATUS_NO_MARGIN], + [1.0, 1.0, 1.0], + ) + weight = sb.resolution_weight(s, classifier="jpar") + assert weight.tolist() == [0.0, 0.0, 1.0] + assert sb.resolved_fraction(s, classifier="jpar") == pytest.approx(1 / 3) + # topology needs a real margin, so only status 1 counts + assert sb.resolution_weight(s, classifier="topology").tolist() == [0.0, 0.0, 0.0] + + +def test_censored_orbits_do_not_dilute_the_overlap() -> None: + """Adding unresolved orbits must not move the metric.""" + mu = np.linspace(0.012, 0.021, 6) + kwargs = dict(edges=EDGES, classifier="jpar", chaos_width=1.0, + trapped_width=0.1, bin_width=0.002) + resolved = scores([20.0] * 6, [0.0] * 6, [3] * 6, [1.0] * 6) + base = sb.smooth_barrier_overlap( + resolved, resolved, mu_inner=mu, mu_outer=mu, **kwargs) + padded = scores([20.0] * 6 + [0.0] * 6, [0.0] * 12, [3] * 6 + [0] * 6, [1.0] * 12) + mu_padded = np.concatenate([mu, mu]) + diluted = sb.smooth_barrier_overlap( + padded, padded, mu_inner=mu_padded, mu_outer=mu_padded, **kwargs) + assert diluted == pytest.approx(base) def test_topology_score_follows_the_margin_sign() -> None: @@ -91,9 +115,11 @@ def test_topology_score_follows_the_margin_sign() -> None: assert value[2] < 0.01 -def test_topology_score_falls_back_where_no_margin_exists() -> None: +def test_topology_score_is_zero_where_no_margin_exists() -> None: + """The value is inert; the resolution weight is what removes the orbit.""" s = scores([100.0], [0.0], [sb.STATUS_NO_MARGIN], [1.0]) - assert sb.topology_chaos_score(s, width=1e-3)[0] > 0.99 + assert sb.topology_chaos_score(s, width=1e-3)[0] == 0.0 + assert sb.resolution_weight(s, classifier="topology")[0] == 0.0 def test_unknown_classifier_is_rejected() -> None: @@ -112,25 +138,20 @@ def _discrete_equivalent(s: sb.ClassifierScores, mu, classifier): J_parallel spread counts as non-conserving, and the topology score falls back to the J_parallel one where no margin was formed. """ - jpar = np.where(s.jpar_spread > sb.TOL_PERPINV, 2, 1) - jpar = np.where(np.isin(s.status, (sb.STATUS_MARGIN, sb.STATUS_NO_MARGIN)), jpar, 2) if classifier == "jpar": - code = jpar + code = np.where(s.jpar_spread > sb.TOL_PERPINV, 2, 1) else: - code = np.where( - s.status == sb.STATUS_MARGIN, - np.where(s.topology_margin < 0.0, 2, 1), - jpar, - ) - return mu, code, s.trap_par > 0.0 + code = np.where(s.topology_margin < 0.0, 2, 1) + keep = sb.resolution_weight(s, classifier=classifier) > 0.0 + return mu, code, (s.trap_par > 0.0) & keep @pytest.mark.parametrize("classifier", ["jpar", "topology"]) def test_smooth_overlap_converges_to_the_discrete_metric(classifier) -> None: rng = np.random.default_rng(20260804) n = 400 - mu_in = rng.uniform(0.002, 0.038, n) - mu_out = rng.uniform(0.002, 0.038, n) + mu_in = rng.uniform(0.011, 0.029, n) + mu_out = rng.uniform(0.011, 0.029, n) inner = scores( rng.uniform(0.0, 40.0, n), rng.uniform(-1.0, 1.0, n), rng.choice([1, 3], n), rng.uniform(-1.0, 1.0, n), @@ -151,7 +172,7 @@ def test_smooth_overlap_converges_to_the_discrete_metric(classifier) -> None: classifier=classifier, chaos_width=width * sb.TOL_PERPINV, trapped_width=width, - bin_width=width * 0.04, + bin_width=width * 0.005, ) error = abs(smooth - discrete) if previous is not None: @@ -163,7 +184,7 @@ def test_smooth_overlap_converges_to_the_discrete_metric(classifier) -> None: def test_smooth_overlap_responds_where_the_discrete_one_cannot() -> None: """A sub-threshold drift change moves the smooth metric, not the discrete one.""" n = 200 - mu = np.linspace(0.003, 0.037, n) + mu = np.linspace(0.011, 0.029, n) trap = np.full(n, 1.0) base = scores(np.full(n, 5.0), np.zeros(n), np.full(n, 3), trap) nudged = scores(np.full(n, 7.0), np.zeros(n), np.full(n, 3), trap) @@ -189,8 +210,8 @@ def test_overlap_is_nan_without_trapped_weight() -> None: n = 8 s = scores(np.zeros(n), np.zeros(n), np.full(n, 1), np.full(n, -50.0)) value = sb.smooth_barrier_overlap( - s, s, mu_inner=np.linspace(0.01, 0.03, n), - mu_outer=np.linspace(0.01, 0.03, n), edges=EDGES, classifier="jpar", + s, s, mu_inner=np.linspace(0.012, 0.028, n), + mu_outer=np.linspace(0.012, 0.028, n), edges=EDGES, classifier="jpar", chaos_width=1.0, trapped_width=1e-3, bin_width=1e-3, ) assert np.isnan(value) From aae15d0a46c9b0d7fe1af71f7337437201e38072 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 22:44:34 +0200 Subject: [PATCH 105/112] Report A Missing Smooth Value Instead Of Crashing The topology score needs a monotonicity margin, and short traces rarely produce one: on the reference equilibrium no orbit carried it at nturns = 8. The metric is then undefined, which reached the worker as a NaN and failed JSON serialisation, killing the candidate. Report null instead, and name the reason with the resolved fractions when an objective asks for a value that does not exist. --- barrier_overlap.py | 15 +++++++++++++-- build_barrier_scbo_response.py | 9 ++++++++- test_build_barrier_scbo_response.py | 9 +++++++++ 3 files changed, 30 insertions(+), 3 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index 8ae1f78..da41102 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -536,7 +536,7 @@ def _smooth_metrics( spacing = float(edges[1] - edges[0]) values = {} for name in ("jpar", "topology"): - values[name] = smooth_barrier_overlap( + values[name] = _finite_or_none(smooth_barrier_overlap( inner, outer, mu_inner=mu_inner, @@ -546,7 +546,7 @@ def _smooth_metrics( chaos_width=settings["chaos"] * TOL_PERPINV, trapped_width=settings["trapped"], bin_width=settings["bin"] * spacing, - ) + )) from smooth_barrier import resolved_fraction resolved = { @@ -563,6 +563,17 @@ def _smooth_metrics( } +def _finite_or_none(value: float) -> float | None: + """JSON has no NaN. A classifier with no resolved orbits reports null. + + That happens when nothing carries the margin the score needs — the + topology score needs a monotonicity margin, which short traces rarely + produce — and it must surface as a missing value rather than crash the + worker or masquerade as a number. + """ + return float(value) if np.isfinite(value) else None + + def _chaotic_fraction(sample: tuple[np.ndarray, np.ndarray, np.ndarray]) -> float: _, classes, trapped = sample count = int(trapped.sum()) diff --git a/build_barrier_scbo_response.py b/build_barrier_scbo_response.py index 8995ee9..8cfd45b 100644 --- a/build_barrier_scbo_response.py +++ b/build_barrier_scbo_response.py @@ -47,7 +47,14 @@ def select_objective(barrier: dict, objective: str) -> float: key = "smooth_barrier_overlap_" + objective.removeprefix("smooth-") if key not in smooth: raise ValueError(f"barrier result carries no {key}") - return smooth[key] + value = smooth[key] + if value is None: + resolved = (smooth.get("resolved_fraction") or {}) + raise ValueError( + f"{objective} has no value on this candidate: no orbit carried the " + f"margin the score needs (resolved fractions {resolved})" + ) + return value def successful_response( diff --git a/test_build_barrier_scbo_response.py b/test_build_barrier_scbo_response.py index 717e3db..bad4d03 100644 --- a/test_build_barrier_scbo_response.py +++ b/test_build_barrier_scbo_response.py @@ -140,3 +140,12 @@ def test_discrete_still_works_without_smooth_scores() -> None: def test_unknown_objective_is_rejected() -> None: with pytest.raises(ValueError): build(objective="smooth-fractal") + + +def test_a_null_smooth_value_is_rejected_with_a_clear_error() -> None: + """A classifier with no resolved orbits reports null, not a number.""" + result = barrier_result() + result["barrier"]["smooth"]["smooth_barrier_overlap_topology"] = None + result["barrier"]["smooth"]["resolved_fraction"] = {"inner_topology": 0.0} + with pytest.raises(ValueError, match="no orbit carried the margin"): + build(result, objective="smooth-topology") From 3cbfeffb5099ad366f1ee93d1e6da0b379659de9 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 22:59:39 +0200 Subject: [PATCH 106/112] Snapshot Code And Binary Into The Campaign Root The worker verifies a code manifest and the SIMPLE executable hash on every candidate, but CODE_ROOT and SIMPLE_X pointed at the live checkout and the live build tree. Editing the repository or rebuilding SIMPLE while a campaign ran therefore failed every job in flight: 188 candidates died as worker_failure against a manifest whose files had moved underneath them, and the validation step died on a stale executable hash. stage_campaign.sh copies the executed files and the binary into the campaign root, pins their hashes there, and writes the environment the Slurm job sources. Work can then continue in the repository without touching a run. This is the layout the earlier direct campaigns already used. --- stage_campaign.sh | 73 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) create mode 100755 stage_campaign.sh diff --git a/stage_campaign.sh b/stage_campaign.sh new file mode 100755 index 0000000..aad16cb --- /dev/null +++ b/stage_campaign.sh @@ -0,0 +1,73 @@ +#!/bin/bash +# Stage a campaign root: snapshot the code and the SIMPLE binary, pin their +# hashes, and write the environment the Slurm worker sources. +# +# A campaign must not read the live checkout or the live build tree. The worker +# verifies a code manifest and the executable hash on every candidate, so any +# edit or rebuild while a campaign runs fails every job in flight. Snapshotting +# makes a run reproducible and immune to work continuing in the repository. +set -Eeuo pipefail + +root=${1:?campaign root required} +simple_x=${2:?path to simple.x required} +xvmec=${XVMEC:-/home/ert/runs/alpha_total_late_turbo_v1/toolchain/vmec2000/build-cluster/build/bin/xvmec} +code_src=${CODE_SRC:-$HOME/code/EPoptimization} + +# Everything the worker executes or imports. +files=( + barrier_overlap.py + smooth_barrier.py + evaluate_barrier_overlap.py + build_barrier_scbo_response.py + evaluate_vmec_geometry.py + Alan_objectives.py + raw_fourier_surface.py + run_barrier_candidate.sh + simple_direct.py + validate_barrier_optimum.py +) + +mkdir -p "$root/code" "$root/toolchain" +for file in "${files[@]}"; do + cp "$code_src/$file" "$root/code/$file" +done +cp "$simple_x" "$root/toolchain/simple.x" +chmod +x "$root/toolchain/simple.x" "$root/code/run_barrier_candidate.sh" + +(cd "$root/code" && sha256sum "${files[@]}" > "$root/code-manifest.sha256") +sha256sum "$root/code-manifest.sha256" | cut -d' ' -f1 > "$root/code-manifest.sha256.digest" + +cat > "$root/env.sh" < Date: Tue, 4 Aug 2026 23:09:18 +0200 Subject: [PATCH 107/112] Add A Radial-Excursion Objective That Actually Has Data The mollified class scores are correct but nearly empty on real runs: on a reactor-scale candidate at nturns = 8, two of 1024 orbits carried a J_parallel spread and none carried a monotonicity margin, because both need the classifier to complete nturns return periods of the tip map within a 20 ms trace. A smooth metric with no data steers nothing. The banana tips carry a quantity that needs no classification: the radial excursion max(s) - min(s), defined for any orbit with two tips. It is the width of the radial band the orbit explores, which is what a phase-space barrier suppresses, so it measures the intended physics directly rather than mollifying a proxy for it. SIMPLE writes it alongside the class margins. The score saturates as one minus an exponential in the excursion over a reference, rather than a logistic, because the excursion has a hard floor at zero and no threshold to sit symmetrically about. The reference is the excursion at which an orbit counts as fully transporting, defaulting to five percent of normalised toroidal flux. --- barrier_overlap.py | 15 ++++++-- build_barrier_scbo_response.py | 7 +++- evaluate_barrier_overlap.py | 4 +- run_barrier_candidate.sh | 3 +- smooth_barrier.py | 57 ++++++++++++++++++++++++++--- test_smooth_barrier.py | 67 ++++++++++++++++++++++++++++++++-- 6 files changed, 138 insertions(+), 15 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index da41102..c3fe3dc 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -505,7 +505,15 @@ def barrier_metrics( #: trapped width is absolute in the trapping parameter, and the bin width is #: relative to the bin spacing — not to the whole mu span, which would smear a #: point across every bin. -DEFAULT_SMOOTH_WIDTHS = {"chaos": 0.25, "trapped": 0.15, "bin": 0.5} +DEFAULT_SMOOTH_WIDTHS = { + "chaos": 0.25, + "trapped": 0.15, + "bin": 0.5, + # Excursion at which an orbit counts as fully transporting, in units of + # normalised toroidal flux. A barrier that holds an orbit inside a few + # percent of s is doing its job. + "radial_reference": 0.05, +} def _smooth_metrics( @@ -535,7 +543,7 @@ def _smooth_metrics( spacing = float(edges[1] - edges[0]) values = {} - for name in ("jpar", "topology"): + for name in ("jpar", "topology", "radial"): values[name] = _finite_or_none(smooth_barrier_overlap( inner, outer, @@ -546,13 +554,14 @@ def _smooth_metrics( chaos_width=settings["chaos"] * TOL_PERPINV, trapped_width=settings["trapped"], bin_width=settings["bin"] * spacing, + radial_reference=settings["radial_reference"], )) from smooth_barrier import resolved_fraction resolved = { f"{label}_{name}": resolved_fraction(scores, classifier=name) for label, scores in (("inner", inner), ("outer", outer)) - for name in ("jpar", "topology") + for name in ("jpar", "topology", "radial") } return { "available": True, diff --git a/build_barrier_scbo_response.py b/build_barrier_scbo_response.py index 8cfd45b..e26cdc1 100644 --- a/build_barrier_scbo_response.py +++ b/build_barrier_scbo_response.py @@ -30,7 +30,12 @@ def base_response(request: dict, status: str, failure_kind: str | None) -> dict: #: Objective names. "discrete" is the classifier-counting metric; the smooth #: variants replace every indicator with a mollified weight and are the ones a #: differentiation tool could act on. -OBJECTIVES = ("discrete", "smooth-jpar", "smooth-topology") +OBJECTIVES = ( + "discrete", + "smooth-jpar", + "smooth-topology", + "smooth-radial", +) def select_objective(barrier: dict, objective: str) -> float: diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py index 7121af7..38d5998 100644 --- a/evaluate_barrier_overlap.py +++ b/evaluate_barrier_overlap.py @@ -31,7 +31,8 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--classifier", default="topology", choices=("topology", "jpar")) root.add_argument("--smooth-chaos-width", type=float, default=0.25) root.add_argument("--smooth-trapped-width", type=float, default=0.15) - root.add_argument("--smooth-bin-width", type=float, default=0.05) + root.add_argument("--smooth-bin-width", type=float, default=0.5) + root.add_argument("--smooth-radial-reference", type=float, default=0.05) root.add_argument("--timeout", type=float, default=3600.0) return root @@ -61,6 +62,7 @@ def main() -> None: "chaos": args.smooth_chaos_width, "trapped": args.smooth_trapped_width, "bin": args.smooth_bin_width, + "radial_reference": args.smooth_radial_reference, }, simple_executable=args.simple_executable, timeout_s=args.timeout, diff --git a/run_barrier_candidate.sh b/run_barrier_candidate.sh index 1a61835..56af08e 100755 --- a/run_barrier_candidate.sh +++ b/run_barrier_candidate.sh @@ -68,7 +68,8 @@ python3 "$CODE_ROOT/evaluate_barrier_overlap.py" \ --classifier "${CLASSIFIER:-topology}" \ --smooth-chaos-width "${SMOOTH_CHAOS_WIDTH:-0.25}" \ --smooth-trapped-width "${SMOOTH_TRAPPED_WIDTH:-0.15}" \ - --smooth-bin-width "${SMOOTH_BIN_WIDTH:-0.05}" \ + --smooth-bin-width "${SMOOTH_BIN_WIDTH:-0.5}" \ + --smooth-radial-reference "${SMOOTH_RADIAL_REFERENCE:-0.05}" \ --timeout "${SIMPLE_TIMEOUT_SECONDS:-3600}" failure_kind=response_failure diff --git a/smooth_barrier.py b/smooth_barrier.py index ff25cdf..7a65428 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -63,6 +63,8 @@ class ClassifierScores: jpar_reference: np.ndarray topology_margin: np.ndarray status: np.ndarray + radial_spread: np.ndarray + tip_count: np.ndarray trap_par: np.ndarray def __len__(self) -> int: @@ -73,10 +75,10 @@ def load_class_scores(run: str | Path) -> ClassifierScores: """Read ``class_scores.dat`` written by a classifying SIMPLE run.""" path = Path(run) / "class_scores.dat" table = np.loadtxt(path, ndmin=2) - if table.shape[1] < 6: + if table.shape[1] < 8: raise ValueError( f"{path} has {table.shape[1]} columns; expected index, spread, " - "reference, margin, status and trap_par" + "reference, margin, status, radial spread, tip count and trap_par" ) if not np.array_equal( table[:, 0].astype(int), np.arange(1, table.shape[0] + 1) @@ -87,7 +89,9 @@ def load_class_scores(run: str | Path) -> ClassifierScores: jpar_reference=table[:, 2], topology_margin=table[:, 3], status=table[:, 4].astype(int), - trap_par=table[:, 5], + radial_spread=table[:, 5], + tip_count=table[:, 6].astype(int), + trap_par=table[:, 7], ) @@ -109,6 +113,32 @@ def trapped_weight(trap_par: np.ndarray, *, width: float) -> np.ndarray: return logistic(np.asarray(trap_par, dtype=float), width=width) +#: Minimum tips for a radial excursion to exist. +MIN_TIPS = 2 + + +def radial_chaos_score( + scores: ClassifierScores, *, width: float, reference: float +) -> np.ndarray: + """Continuous radial transport, in [0, 1]. + + The excursion of the banana tips is the width of the radial band an orbit + explores. A barrier holds the band narrow; a broken barrier lets it spread. + Unlike the class margins this exists for any orbit with two tips, so it + carries data where they do not. + + ``reference`` is the excursion at which an orbit counts as fully + transporting. The score is a saturating ratio rather than a logistic + because the excursion has a hard floor at zero and no natural threshold to + sit symmetrically about. + """ + if not np.isfinite(reference) or reference <= 0.0: + raise ValueError("radial reference must be finite and positive") + ratio = np.asarray(scores.radial_spread, dtype=float) / reference + value = 1.0 - np.exp(-np.maximum(ratio, 0.0) / max(width, 1e-12)) + return np.where(scores.tip_count >= MIN_TIPS, value, 0.0) + + def resolution_weight(scores: ClassifierScores, *, classifier: str) -> np.ndarray: """Whether an orbit carries the margin the score needs. @@ -124,6 +154,8 @@ def resolution_weight(scores: ClassifierScores, *, classifier: str) -> np.ndarra ).astype(float) if classifier == "topology": return (scores.status == STATUS_MARGIN).astype(float) + if classifier == "radial": + return (scores.tip_count >= MIN_TIPS).astype(float) raise ValueError(f"unknown classifier {classifier}") @@ -160,12 +192,18 @@ def _has_jpar(scores: ClassifierScores) -> np.ndarray: def chaos_score( - scores: ClassifierScores, *, classifier: str, width: float + scores: ClassifierScores, + *, + classifier: str, + width: float, + radial_reference: float = 1.0, ) -> np.ndarray: if classifier == "jpar": return jpar_chaos_score(scores, width=width) if classifier == "topology": return topology_chaos_score(scores, width=width) + if classifier == "radial": + return radial_chaos_score(scores, width=width, reference=radial_reference) raise ValueError(f"unknown classifier {classifier}") @@ -196,6 +234,7 @@ def smooth_barrier_overlap( chaos_width: float, trapped_width: float, bin_width: float, + radial_reference: float = 1.0, ) -> float: """Mollified barrier overlap. @@ -220,8 +259,14 @@ def smooth_barrier_overlap( if inner_total <= 0.0 or outer_total <= 0.0: return float("nan") - inner_chaos = chaos_score(inner, classifier=classifier, width=chaos_width) - outer_chaos = chaos_score(outer, classifier=classifier, width=chaos_width) + inner_chaos = chaos_score( + inner, classifier=classifier, width=chaos_width, + radial_reference=radial_reference, + ) + outer_chaos = chaos_score( + outer, classifier=classifier, width=chaos_width, + radial_reference=radial_reference, + ) mu_inner = np.asarray(mu_inner, dtype=float) mu_outer = np.asarray(mu_outer, dtype=float) diff --git a/test_smooth_barrier.py b/test_smooth_barrier.py index d864ac6..18e88ff 100644 --- a/test_smooth_barrier.py +++ b/test_smooth_barrier.py @@ -9,7 +9,8 @@ EDGES = np.linspace(0.010, 0.030, 5) -def scores(spread, margin, status, trap_par, reference=None): +def scores(spread, margin, status, trap_par, reference=None, + radial=None, tips=None): n = len(spread) return sb.ClassifierScores( jpar_spread=np.asarray(spread, dtype=float), @@ -18,6 +19,10 @@ def scores(spread, margin, status, trap_par, reference=None): ), topology_margin=np.asarray(margin, dtype=float), status=np.asarray(status, dtype=int), + radial_spread=np.asarray( + radial if radial is not None else np.full(n, 0.01), dtype=float + ), + tip_count=np.asarray(tips if tips is not None else np.full(n, 8), dtype=int), trap_par=np.asarray(trap_par, dtype=float), ) @@ -218,16 +223,72 @@ def test_overlap_is_nan_without_trapped_weight() -> None: def test_reader_rejects_nonsequential_indices(tmp_path) -> None: - np.savetxt(tmp_path / "class_scores.dat", np.array([[2, 0.0, 1.0, 0.0, 1, 0.5]])) + np.savetxt( + tmp_path / "class_scores.dat", + np.array([[2, 0.0, 1.0, 0.0, 1, 0.01, 8, 0.5]]), + ) with pytest.raises(ValueError): sb.load_class_scores(tmp_path) def test_reader_round_trips_a_written_table(tmp_path) -> None: - rows = np.array([[1, 3.0, 100.0, -0.2, 1, 0.4], [2, 30.0, 90.0, 0.1, 3, -0.2]]) + rows = np.array([[1, 3.0, 100.0, -0.2, 1, 0.02, 9, 0.4], + [2, 30.0, 90.0, 0.1, 3, 0.05, 12, -0.2]]) np.savetxt(tmp_path / "class_scores.dat", rows) s = sb.load_class_scores(tmp_path) assert len(s) == 2 assert s.jpar_spread[1] == pytest.approx(30.0) assert s.status.tolist() == [1, 3] assert s.trap_par[0] == pytest.approx(0.4) + + +# --- radial excursion ----------------------------------------------------- + + +def test_radial_score_rises_with_the_excursion() -> None: + s = scores([0.0] * 3, [0.0] * 3, [0] * 3, [1.0] * 3, + radial=[0.0, 0.01, 0.2], tips=[8, 8, 8]) + value = sb.radial_chaos_score(s, width=1.0, reference=0.05) + assert value[0] == 0.0 + assert 0.0 < value[1] < value[2] < 1.0 + assert np.all(np.diff(value) > 0.0) + + +def test_radial_score_needs_two_tips() -> None: + s = scores([0.0] * 2, [0.0] * 2, [0] * 2, [1.0] * 2, + radial=[0.2, 0.2], tips=[1, 2]) + value = sb.radial_chaos_score(s, width=1.0, reference=0.05) + assert value[0] == 0.0 + assert value[1] > 0.0 + assert sb.resolution_weight(s, classifier="radial").tolist() == [0.0, 1.0] + + +def test_radial_score_carries_data_where_the_class_margins_do_not() -> None: + """Unresolved orbits still have an excursion; that is the point.""" + s = scores([0.0] * 4, [0.0] * 4, [sb.STATUS_UNRESOLVED] * 4, [1.0] * 4, + radial=[0.001, 0.01, 0.05, 0.2], tips=[4, 6, 8, 10]) + assert sb.resolved_fraction(s, classifier="jpar") == 0.0 + assert sb.resolved_fraction(s, classifier="radial") == 1.0 + value = sb.radial_chaos_score(s, width=1.0, reference=0.05) + assert np.all(np.diff(value) > 0.0) + + +def test_radial_reference_must_be_positive() -> None: + s = scores([0.0], [0.0], [0], [1.0]) + for bad in (0.0, -1.0, np.nan): + with pytest.raises(ValueError): + sb.radial_chaos_score(s, width=1.0, reference=bad) + + +def test_radial_overlap_orders_two_designs_by_transport() -> None: + n = 120 + mu = np.linspace(0.011, 0.029, n) + quiet = scores([0.0] * n, [0.0] * n, [0] * n, [1.0] * n, + radial=np.full(n, 0.002), tips=np.full(n, 8)) + loud = scores([0.0] * n, [0.0] * n, [0] * n, [1.0] * n, + radial=np.full(n, 0.08), tips=np.full(n, 8)) + kwargs = dict(mu_inner=mu, mu_outer=mu, edges=EDGES, classifier="radial", + chaos_width=1.0, trapped_width=0.1, bin_width=0.002, + radial_reference=0.05) + assert (sb.smooth_barrier_overlap(quiet, quiet, **kwargs) + < sb.smooth_barrier_overlap(loud, loud, **kwargs)) From 9436d224db52b091a660fa1b16fbc2b1b29d55e5 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 4 Aug 2026 23:13:49 +0200 Subject: [PATCH 108/112] Report Every Smooth Classifier, Not Just Two The radial value was computed and dropped: the return dict listed the jpar and topology keys by hand, so smooth-radial raised KeyError in the worker. Build the keys from the values that were computed, and test that each classifier reaches both the value map and the resolved fractions. --- barrier_overlap.py | 3 +-- test_barrier_overlap.py | 25 +++++++++++++++++++++++++ 2 files changed, 26 insertions(+), 2 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index c3fe3dc..90b29d2 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -567,8 +567,7 @@ def _smooth_metrics( "available": True, "widths": settings, "resolved_fraction": resolved, - "smooth_barrier_overlap_jpar": values["jpar"], - "smooth_barrier_overlap_topology": values["topology"], + **{f"smooth_barrier_overlap_{name}": value for name, value in values.items()}, } diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index d22706a..72aab55 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -213,3 +213,28 @@ def test_the_threshold_is_the_spline_stencil_width(monkeypatch) -> None: def test_adequate_radial_resolution_passes(monkeypatch) -> None: monkeypatch.setattr(bo, "flux_surface_count", lambda path: 16) assert bo.check_radial_resolution("wout_fine.nc") == 16 + + +def test_every_smooth_classifier_is_reported(monkeypatch, tmp_path) -> None: + """A value computed but not returned is invisible to the optimizer.""" + import smooth_barrier as sb + + n = 6 + rows = np.column_stack([ + np.arange(1, n + 1), np.zeros(n), np.ones(n), np.zeros(n), + np.zeros(n), np.full(n, 0.01), np.full(n, 8), np.ones(n), + ]) + for label in ("inner", "outer"): + (tmp_path / label).mkdir() + np.savetxt(tmp_path / label / "class_scores.dat", rows) + + mu = np.linspace(1.3e-5, 1.9e-5, n) + result = bo._smooth_metrics( + {"inner": tmp_path / "inner", "outer": tmp_path / "outer"}, + mu, mu, edges=bo.fixed_mu_edges(1.0, nbins=8), widths=None, + ) + assert result["available"] + for name in ("jpar", "topology", "radial"): + assert f"smooth_barrier_overlap_{name}" in result, name + assert f"inner_{name}" in result["resolved_fraction"] + assert sb.MIN_TIPS == 2 From 999e4e903713fa009f236d695fb23ba9f1a876be Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 6 Aug 2026 21:31:27 +0200 Subject: [PATCH 109/112] Use continuous fast-classifier barrier metrics --- barrier_overlap.py | 375 ++++++++++++++--------- build_barrier_scbo_response.py | 60 ++-- evaluate_barrier_overlap.py | 39 ++- run_barrier_candidate.sh | 18 +- smooth_barrier.py | 460 ++++++++++++++-------------- stage_campaign.sh | 17 +- test_barrier_overlap.py | 89 ++++-- test_build_barrier_scbo_response.py | 84 ++--- test_smooth_barrier.py | 417 +++++++++++-------------- 9 files changed, 807 insertions(+), 752 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index 90b29d2..a52aecb 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -1,9 +1,9 @@ -"""Barrier-overlap proxy from SIMPLE fast orbit classification. +"""Continuous radial-barrier proxy from SIMPLE fast orbit classification. -The metric is the mu-resolved barrier-breach fraction: the share of -birth-surface trapped particles that are chaotic at birth and whose magnetic -moment lands in a mu region that is also chaotic at the barrier surface. Lower -is better. +Production uses only the raw J_parallel variation and tip-map rotation-drift +scores. It reconstructs each score on fixed magnetic-moment nodes over several +radial surfaces, takes a soft minimum along the escape path, and integrates the +result against deterministic alpha-birth quadrature weights. Lower is better. Three corrections against the 2026-07 campaign, which concluded the fast classifier was slower than direct loss tracing: @@ -26,8 +26,9 @@ Starting points are a deterministic product grid rather than random draws, so the same phase-space points are compared across candidate designs. -``class_parts.dat`` columns: idx, s, perp_inv, jpar, topology, fractal, with -codes 0 = prompt loss or unresolved, 1 = regular/ideal, 2 = chaotic/non-ideal. +The old two-surface integer overlap helpers remain below only to read archived +campaigns. :func:`barrier_metrics` never reads an integer class or invokes the +Minkowski classifier. """ from __future__ import annotations @@ -37,7 +38,9 @@ import shutil import subprocess import tempfile +import time from pathlib import Path +from typing import Sequence import numpy as np @@ -125,26 +128,28 @@ def reactor_scale(wout_path: str | os.PathLike) -> tuple[float, float]: return A_TARGET / minor_radius, B_TARGET / abs(mean_field) -def pitch_grid(count: int, *, pitch_max: float = 0.6) -> np.ndarray: - """Signed pitch values whose squares are uniform in quantile. +def pitch_quadrature( + count: int, *, pitch_max: float = 1.0 +) -> tuple[np.ndarray, np.ndarray]: + """Gauss-Legendre nodes and normalized weights for isotropic pitch. - Uniform spacing in ``lambda**2`` spreads points evenly in magnetic moment - at fixed field strength, which is the variable the overlap metric bins. - - ``pitch_max`` bounds the grid because a particle is trapped only where - ``lambda**2 < 1 - B/B_max``, and the overlap metric discards everything - passing. Spanning the full unit interval put seven eighths of the starts - outside the trapped region, leaving about eight trapped particles per mu - bin. The bound is a fixed constant rather than a per-candidate trapping - boundary so that every design is sampled at identical phase-space points. + Fusion alpha birth is uniform in ``v_parallel / v``. Fixed quadrature + nodes therefore represent that distribution without random sampling and + without deriving a grid from the candidate geometry. """ - if count <= 0 or count % 2 != 0: - raise ValueError("pitch count must be positive and even") + if count <= 0: + raise ValueError("pitch count must be positive") if not 0.0 < pitch_max <= 1.0: raise ValueError("pitch bound must lie in (0, 1]") - half = count // 2 - magnitude = pitch_max * np.sqrt((np.arange(half, dtype=float) + 0.5) / half) - return np.sort(np.concatenate((-magnitude, magnitude))) + nodes, weights = np.polynomial.legendre.leggauss(count) + nodes = pitch_max * nodes + weights = pitch_max * weights + return nodes, weights / weights.sum() + + +def pitch_grid(count: int, *, pitch_max: float = 1.0) -> np.ndarray: + """Pitch nodes from :func:`pitch_quadrature`.""" + return pitch_quadrature(count, pitch_max=pitch_max)[0] def starting_grid( @@ -154,7 +159,7 @@ def starting_grid( nzeta: int, npitch: int, nfp: int, - pitch_max: float = 0.6, + pitch_max: float = 1.0, ) -> np.ndarray: """Deterministic (theta, zeta, pitch) product grid in VMEC coordinates. @@ -181,6 +186,15 @@ def starting_grid( return rows +def starting_weights(ntheta: int, nzeta: int, npitch: int) -> np.ndarray: + """Normalized alpha-birth weights in ``starting_grid`` row order.""" + if min(ntheta, nzeta, npitch) <= 0: + raise ValueError("grid counts must be positive") + _, pitch_weights = pitch_quadrature(npitch) + weights = np.tile(pitch_weights, ntheta * nzeta) + return weights / (ntheta * nzeta) + + #: SIMPLE splines the equilibrium with ns_s = ns_tp = 5, so a wout with too #: few flux surfaces overruns the spline construction and aborts the process #: inside spline_vmec_data rather than returning an error. @@ -315,8 +329,38 @@ def fixed_mu_edges(b_scale: float, *, nbins: int) -> np.ndarray: ) +def fixed_mu_nodes(count: int) -> np.ndarray: + """Design-independent quadrature nodes for continuous ``mu`` fields.""" + if count < 3: + raise ValueError("at least three mu nodes are required") + centre = reference_mu() + return np.linspace( + centre * (1.0 - MU_BAND_FRACTION), + centre * (1.0 + MU_BAND_FRACTION), + count, + ) + + +def radial_quadrature_weights(surfaces: Sequence[float]) -> np.ndarray: + """Normalized trapezoid weights on an increasing radial path.""" + surfaces = np.asarray(surfaces, dtype=float) + if surfaces.ndim != 1 or surfaces.size < 2: + raise ValueError("at least two radial surfaces are required") + if not np.all(np.diff(surfaces) > 0.0): + raise ValueError("radial surfaces must be strictly increasing") + weights = np.empty_like(surfaces) + weights[0] = 0.5 * (surfaces[1] - surfaces[0]) + weights[-1] = 0.5 * (surfaces[-1] - surfaces[-2]) + weights[1:-1] = 0.5 * (surfaces[2:] - surfaces[:-2]) + return weights / weights.sum() + + def classification_loss_metrics( - run: Path, *, prompt_time: float, trace_time: float + run: Path, + *, + prompt_time: float, + trace_time: float, + sample_weights: np.ndarray | None = None, ) -> dict[str, float | int]: """Loss fractions from a classification run. @@ -334,13 +378,22 @@ def classification_loss_metrics( prompt = (times > 0.0) & (times <= prompt_time) late = (times > prompt_time) & (times < trace_time) count = times.size + weights = ( + np.ones(count, dtype=float) + if sample_weights is None + else np.asarray(sample_weights, dtype=float) + ) + if weights.shape != (count,) or np.any(weights < 0.0): + raise ValueError("loss sample weights are invalid") + if not np.all(np.isfinite(weights)) or weights.sum() <= 0.0: + raise ValueError("loss sample weights must be finite with positive mass") return { "particles": int(count), "prompt_count": int(prompt.sum()), "late_count": int(late.sum()), - "prompt_loss": float(prompt.mean()), - "late_loss": float(late.mean()), - "total_loss": float((prompt | late).mean()), + "prompt_loss": float(np.average(prompt, weights=weights)), + "late_loss": float(np.average(late, weights=weights)), + "total_loss": float(np.average(prompt | late, weights=weights)), } @@ -401,31 +454,49 @@ def run_classification( return workdir +DEFAULT_CONTINUOUS_SETTINGS = { + "trapped_width": 0.15, + "mu_width_factor": 0.75, + "temperature_jpar": 0.1, + "temperature_rotation": 0.02, +} + + +def load_perp_invariant(run: Path) -> np.ndarray: + """Read magnetic moment without consulting any integer class column.""" + table = np.loadtxt(run / "class_parts.dat", ndmin=2) + if table.shape[1] < 3: + raise ValueError(f"class_parts.dat is missing magnetic moment in {run}") + expected = np.arange(1, table.shape[0] + 1) + if not np.array_equal(table[:, 0].astype(int), expected): + raise ValueError(f"class_parts.dat particle indices are not sequential in {run}") + return table[:, 2] + + def barrier_metrics( wout_path: str | os.PathLike, *, expected_simple_sha256: str, - s_inner: float, - s_outer: float, + surfaces: Sequence[float], ntheta: int, nzeta: int, npitch: int, pitch_max: float, - nbins: int, + nmu: int, trace_time: float, prompt_time: float, nturns: int, seed: int, - classifier: str = "topology", - smooth_widths: dict | None = None, + continuous_settings: dict | None = None, simple_executable: str | os.PathLike | None = None, keep_workdir: bool = False, timeout_s: float = 3600.0, ) -> dict: - if classifier not in CLASS_COLUMN: - raise ValueError(f"unknown classifier {classifier}") - if not 0.0 < s_inner < s_outer < 1.0: - raise ValueError("barrier surfaces must satisfy 0 < inner < outer < 1") + """Run raw fast classifiers and form continuous radial-barrier fields.""" + surfaces = np.asarray(surfaces, dtype=float) + radial_weights = radial_quadrature_weights(surfaces) + if surfaces[0] <= 0.0 or surfaces[-1] >= 1.0: + raise ValueError("barrier surfaces must lie strictly inside the plasma") simple_x = find_simple_x(simple_executable) binary_hash = file_sha256(simple_x) if binary_hash != expected_simple_sha256: @@ -433,16 +504,20 @@ def barrier_metrics( check_radial_resolution(wout_path) rz_scale, b_scale = reactor_scale(wout_path) nfp = field_periods(wout_path) - edges = fixed_mu_edges(b_scale, nbins=nbins) - base = Path(tempfile.mkdtemp(prefix="barrier_")) + nodes = fixed_mu_nodes(nmu) + particle_weights = starting_weights(ntheta, nzeta, npitch) + base = Path(tempfile.mkdtemp(prefix="continuous_barrier_")) + total_started = time.monotonic() try: - runs = {} - for label, surface in (("inner", s_inner), ("outer", s_outer)): - runs[label] = run_classification( + runs = [] + run_seconds = [] + for index, surface in enumerate(surfaces): + started = time.monotonic() + run = run_classification( wout_path, - surface=surface, + surface=float(surface), starts=starting_grid( - surface, + float(surface), ntheta=ntheta, nzeta=nzeta, npitch=npitch, @@ -454,36 +529,43 @@ def barrier_metrics( trace_time=trace_time, nturns=nturns, seed=seed, - workdir=base / label, + workdir=base / f"surface_{index:02d}", simple_executable=simple_x, timeout_s=timeout_s, ) - column = CLASS_COLUMN[classifier] - inner = load_classification(runs["inner"], column) - outer = load_classification(runs["outer"], column) - overlap = barrier_overlap_samples(*inner, *outer, edges=edges) - smooth = _smooth_metrics( - runs, inner[0], outer[0], edges=edges, widths=smooth_widths + runs.append(run) + run_seconds.append(time.monotonic() - started) + continuous = _continuous_metrics( + runs, + particle_weights, + nodes=nodes, + radial_weights=radial_weights, + settings=continuous_settings, ) losses = classification_loss_metrics( - runs["inner"], prompt_time=prompt_time, trace_time=trace_time + runs[0], + prompt_time=prompt_time, + trace_time=trace_time, + sample_weights=particle_weights, ) return { - "barrier_overlap": overlap, - "classifier": classifier, - "smooth": smooth, - "prompt_loss_inner": losses["prompt_loss"], - "short_loss_inner": losses["total_loss"], - "loss_metrics_inner": losses, - "trapped_inner": int(inner[2].sum()), - "trapped_outer": int(outer[2].sum()), - "chaotic_trapped_inner": _chaotic_fraction(inner), - "chaotic_trapped_outer": _chaotic_fraction(outer), + "continuous": continuous, + "classifiers": ["jpar", "rotation"], + "prompt_loss_birth": losses["prompt_loss"], + "short_loss_birth": losses["total_loss"], + "loss_metrics_birth": losses, + "trapped_count_by_surface": continuous["trapped_count_by_surface"], + "soft_trapped_mass_by_surface": continuous[ + "soft_trapped_mass_by_surface" + ], "particles_per_surface": ntheta * nzeta * npitch, "pitch_max": float(pitch_max), - "mu_bin_edges": edges.tolist(), - "s_inner": float(s_inner), - "s_outer": float(s_outer), + "sample_distribution": "isotropic-pitch-gauss-legendre-equal-angle", + "mu_nodes": nodes.tolist(), + "surfaces": surfaces.tolist(), + "radial_weights": radial_weights.tolist(), + "s_inner": float(surfaces[0]), + "s_outer": float(surfaces[-1]), "nfp": nfp, "trace_time": float(trace_time), "nturns": int(nturns), @@ -492,6 +574,8 @@ def barrier_metrics( "isw_field_type": ISW_FIELD_TYPE_BOOZER, "vmec_RZ_scale": float(rz_scale), "vmec_B_scale": float(b_scale), + "seconds_by_surface": run_seconds, + "seconds_total": time.monotonic() - total_started, "simple_sha256": binary_hash, "wout_sha256": file_sha256(wout_path), "workdir": str(base) if keep_workdir else "", @@ -501,93 +585,102 @@ def barrier_metrics( shutil.rmtree(base, ignore_errors=True) -#: Default mollifier widths. The chaos width is relative to tol_perpinv, the -#: trapped width is absolute in the trapping parameter, and the bin width is -#: relative to the bin spacing — not to the whole mu span, which would smear a -#: point across every bin. -DEFAULT_SMOOTH_WIDTHS = { - "chaos": 0.25, - "trapped": 0.15, - "bin": 0.5, - # Excursion at which an orbit counts as fully transporting, in units of - # normalised toroidal flux. A barrier that holds an orbit inside a few - # percent of s is doing its job. - "radial_reference": 0.05, -} - - -def _smooth_metrics( - runs: dict, - mu_inner: np.ndarray, - mu_outer: np.ndarray, +def _continuous_metrics( + runs: Sequence[Path], + particle_weights: np.ndarray, *, - edges: np.ndarray, - widths: dict | None, + nodes: np.ndarray, + radial_weights: np.ndarray, + settings: dict | None, ) -> dict: - """Smooth overlaps alongside the discrete one, when scores are available. - - ``class_scores.dat`` needs SIMPLE with itpplasma/SIMPLE#513. Without it the - discrete metric still works, so a missing file is reported rather than - raised: a campaign should not die because the smooth variant is absent. - """ - from smooth_barrier import TOL_PERPINV, load_class_scores, smooth_barrier_overlap + """Aggregate only raw J_parallel and rotation-drift score fields.""" + from smooth_barrier import ( + birth_weighted_integral, + continuous_barrier_metric, + load_class_scores, + resolved_fraction, + trapped_weight, + ) - settings = dict(DEFAULT_SMOOTH_WIDTHS) - if widths: - settings.update(widths) - try: - inner = load_class_scores(runs["inner"]) - outer = load_class_scores(runs["outer"]) - except (FileNotFoundError, OSError): - return {"available": False} - - spacing = float(edges[1] - edges[0]) - values = {} - for name in ("jpar", "topology", "radial"): - values[name] = _finite_or_none(smooth_barrier_overlap( - inner, - outer, - mu_inner=mu_inner, - mu_outer=mu_outer, - edges=edges, - classifier=name, - chaos_width=settings["chaos"] * TOL_PERPINV, - trapped_width=settings["trapped"], - bin_width=settings["bin"] * spacing, - radial_reference=settings["radial_reference"], - )) - from smooth_barrier import resolved_fraction - - resolved = { - f"{label}_{name}": resolved_fraction(scores, classifier=name) - for label, scores in (("inner", inner), ("outer", outer)) - for name in ("jpar", "topology", "radial") - } + configured = dict(DEFAULT_CONTINUOUS_SETTINGS) + if settings: + unknown = set(settings) - set(configured) + if unknown: + raise ValueError(f"unknown continuous settings: {sorted(unknown)}") + configured.update(settings) + if any(not np.isfinite(value) or value <= 0.0 for value in configured.values()): + raise ValueError("continuous settings must be finite and positive") + + score_runs = [load_class_scores(run) for run in runs] + mu_runs = [load_perp_invariant(run) for run in runs] + if any(len(scores) != particle_weights.size for scores in score_runs): + raise ValueError("particle quadrature and classifier output sizes differ") + spacing = float(nodes[1] - nodes[0]) + mu_width = configured["mu_width_factor"] * spacing + result = {} + for classifier in ("jpar", "rotation"): + metric = continuous_barrier_metric( + score_runs, + mu_runs, + nodes, + classifier=classifier, + temperature=configured[f"temperature_{classifier}"], + trapped_width=configured["trapped_width"], + mu_width=mu_width, + sample_weights_by_surface=[particle_weights] * len(runs), + surface_weights=radial_weights, + ) + birth_mean = birth_weighted_integral( + nodes, + metric.surface_fields[0].values, + metric.birth_density, + ) + result[classifier] = { + "birth_mean": _finite_or_none(birth_mean), + "barrier_defect": _finite_or_none(metric.value), + "resolved_coverage": _finite_or_none(metric.resolved_coverage), + "resolved_fraction_by_surface": [ + resolved_fraction(scores, classifier=classifier) + for scores in score_runs + ], + "barrier_field": _array_for_json(metric.barrier_field), + "birth_density": _array_for_json(metric.birth_density), + "surface_fields": [ + { + "values": _array_for_json(field.values), + "resolved_coverage": _array_for_json( + field.resolved_coverage + ), + } + for field in metric.surface_fields + ], + } + soft_trapped = [ + float( + np.sum( + particle_weights + * trapped_weight(scores.trap_par, width=configured["trapped_width"]) + ) + ) + for scores in score_runs + ] return { - "available": True, - "widths": settings, - "resolved_fraction": resolved, - **{f"smooth_barrier_overlap_{name}": value for name, value in values.items()}, + "settings": {**configured, "mu_width": mu_width}, + "jpar": result["jpar"], + "rotation": result["rotation"], + "trapped_count_by_surface": [ + int(np.sum(scores.trap_par > 0.0)) for scores in score_runs + ], + "soft_trapped_mass_by_surface": soft_trapped, } def _finite_or_none(value: float) -> float | None: - """JSON has no NaN. A classifier with no resolved orbits reports null. - - That happens when nothing carries the margin the score needs — the - topology score needs a monotonicity margin, which short traces rarely - produce — and it must surface as a missing value rather than crash the - worker or masquerade as a number. - """ return float(value) if np.isfinite(value) else None -def _chaotic_fraction(sample: tuple[np.ndarray, np.ndarray, np.ndarray]) -> float: - _, classes, trapped = sample - count = int(trapped.sum()) - if count == 0: - return float("nan") - return float((classes[trapped] == 2).sum()) / count +def _array_for_json(values: np.ndarray) -> list[float | None]: + return [_finite_or_none(value) for value in np.asarray(values, dtype=float)] def _fortran_d(value: float) -> str: diff --git a/build_barrier_scbo_response.py b/build_barrier_scbo_response.py index e26cdc1..d92e23d 100644 --- a/build_barrier_scbo_response.py +++ b/build_barrier_scbo_response.py @@ -1,11 +1,10 @@ #!/usr/bin/env python3 -"""Turn a barrier-overlap evaluation into an optimizer response. +"""Turn continuous fast-classifier fields into an optimizer response. -Objective: barrier overlap. Constraints: mirror ratio, maximum elongation, and -prompt loss, all in the ``value / limit - 1 <= 0`` convention the geometry -evaluator already uses. Prompt loss is a constraint rather than a weighted -penalty because prompt losses are invisible to the overlap metric: a -prompt-lost particle carries classifier code 0, not 2. +Constraints are mirror ratio, maximum elongation, and prompt loss, all in the +``value / limit - 1 <= 0`` convention the geometry evaluator already uses. +Prompt loss remains a constraint because an orbit lost before three banana +tips cannot carry either raw finite-time score. """ from __future__ import annotations @@ -27,39 +26,29 @@ def base_response(request: dict, status: str, failure_kind: str | None) -> dict: } -#: Objective names. "discrete" is the classifier-counting metric; the smooth -#: variants replace every indicator with a mollified weight and are the ones a -#: differentiation tool could act on. OBJECTIVES = ( - "discrete", - "smooth-jpar", - "smooth-topology", - "smooth-radial", + "jpar", + "rotation", + "barrier-jpar", + "barrier-rotation", ) def select_objective(barrier: dict, objective: str) -> float: - if objective == "discrete": - return barrier["barrier_overlap"] if objective not in OBJECTIVES: raise ValueError(f"unknown objective {objective}") - smooth = barrier.get("smooth") or {} - if not smooth.get("available"): - raise ValueError( - f"objective {objective} needs class_scores.dat; the SIMPLE build " - "must carry the continuous classifier margins" - ) - key = "smooth_barrier_overlap_" + objective.removeprefix("smooth-") - if key not in smooth: - raise ValueError(f"barrier result carries no {key}") - value = smooth[key] + classifier = objective.removeprefix("barrier-") + key = "barrier_defect" if objective.startswith("barrier-") else "birth_mean" + continuous = barrier.get("continuous") or {} + score = continuous.get(classifier) or {} + value = score.get(key) if value is None: - resolved = (smooth.get("resolved_fraction") or {}) + resolved = score.get("resolved_fraction_by_surface") raise ValueError( - f"{objective} has no value on this candidate: no orbit carried the " - f"margin the score needs (resolved fractions {resolved})" + f"{objective} has no value on this candidate; resolved fractions " + f"were {resolved}" ) - return value + return float(value) def successful_response( @@ -73,7 +62,7 @@ def successful_response( particles_per_surface: int, prompt_limit: float, ) -> dict: - if result.get("schema_name") != "alpha-loss.barrier-overlap-result": + if result.get("schema_name") != "alpha-loss.continuous-fast-classifier-result": raise ValueError("barrier result has an unexpected schema") if geometry.get("schema_name") != "alpha-loss.direct-geometry": raise ValueError("geometry document has an unexpected schema") @@ -93,10 +82,11 @@ def successful_response( overlap = float(select_objective(barrier, objective)) if not np.isfinite(overlap): raise ValueError(f"objective {objective} is not finite") - if barrier["trapped_inner"] <= 0 or barrier["trapped_outer"] <= 0: + trapped = barrier["trapped_count_by_surface"] + if not trapped or min(trapped) <= 0: raise ValueError("barrier surfaces carry no trapped particles") - prompt_loss = float(barrier["prompt_loss_inner"]) + prompt_loss = float(barrier["prompt_loss_birth"]) geometry_constraints = [float(value) for value in geometry["constraints"]] if len(geometry_constraints) != 2: raise ValueError("geometry constraints are incomplete") @@ -112,11 +102,11 @@ def successful_response( } response["metrics"] = { "objective_name": ( - f"{objective}_barrier_overlap_{barrier['classifier']}" + f"{objective}_continuous_fast_classifier" f"_s{inner_surface:g}_to_s{outer_surface:g}" ), "objective_kind": objective, - "discrete_barrier_overlap": barrier["barrier_overlap"], + "continuous_fast_classifier": barrier["continuous"], "constraint_names": list(geometry["constraint_names"]) + ["prompt_loss"], "constraint_limits": list(geometry["constraint_limits"]) + [prompt_limit], "barrier": barrier, @@ -138,7 +128,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--outer-surface", type=float, default=0.6) root.add_argument("--particles-per-surface", type=int, default=1024) root.add_argument("--prompt-limit", type=float, default=0.05) - root.add_argument("--objective", choices=OBJECTIVES, default="discrete") + root.add_argument("--objective", choices=OBJECTIVES, default="barrier-jpar") return root diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py index 38d5998..3112a66 100644 --- a/evaluate_barrier_overlap.py +++ b/evaluate_barrier_overlap.py @@ -1,5 +1,5 @@ #!/usr/bin/env python3 -"""Evaluate the barrier-overlap proxy for one equilibrium.""" +"""Evaluate continuous fast-classifier metrics for one equilibrium.""" from __future__ import annotations @@ -17,28 +17,27 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--out", type=Path, required=True) root.add_argument("--simple-executable", type=Path, required=True) root.add_argument("--simple-sha256", required=True) - root.add_argument("--inner-surface", type=float, default=0.25) - root.add_argument("--outer-surface", type=float, default=0.6) + root.add_argument("--surfaces", default="0.25,0.4,0.55,0.7") root.add_argument("--ntheta", type=int, default=8) root.add_argument("--nzeta", type=int, default=8) root.add_argument("--npitch", type=int, default=16) - root.add_argument("--pitch-max", type=float, default=0.6) - root.add_argument("--mu-bins", type=int, default=16) + root.add_argument("--pitch-max", type=float, default=1.0) + root.add_argument("--mu-nodes", type=int, default=24) root.add_argument("--trace-time", type=float, default=0.02) root.add_argument("--prompt-time", type=float, default=0.001) root.add_argument("--nturns", type=int, default=8) root.add_argument("--seed", type=int, default=12345) - root.add_argument("--classifier", default="topology", choices=("topology", "jpar")) - root.add_argument("--smooth-chaos-width", type=float, default=0.25) - root.add_argument("--smooth-trapped-width", type=float, default=0.15) - root.add_argument("--smooth-bin-width", type=float, default=0.5) - root.add_argument("--smooth-radial-reference", type=float, default=0.05) + root.add_argument("--trapped-width", type=float, default=0.15) + root.add_argument("--mu-width-factor", type=float, default=0.75) + root.add_argument("--jpar-temperature", type=float, default=0.1) + root.add_argument("--rotation-temperature", type=float, default=0.02) root.add_argument("--timeout", type=float, default=3600.0) return root def main() -> None: args = parser().parse_args() + surfaces = [float(value) for value in args.surfaces.split(",") if value.strip()] wout = args.wout.resolve() observed = file_sha256(wout) if observed != args.wout_sha256: @@ -46,31 +45,29 @@ def main() -> None: metrics = barrier_metrics( wout, expected_simple_sha256=args.simple_sha256, - s_inner=args.inner_surface, - s_outer=args.outer_surface, + surfaces=surfaces, ntheta=args.ntheta, nzeta=args.nzeta, npitch=args.npitch, pitch_max=args.pitch_max, - nbins=args.mu_bins, + nmu=args.mu_nodes, trace_time=args.trace_time, prompt_time=args.prompt_time, nturns=args.nturns, seed=args.seed, - classifier=args.classifier, - smooth_widths={ - "chaos": args.smooth_chaos_width, - "trapped": args.smooth_trapped_width, - "bin": args.smooth_bin_width, - "radial_reference": args.smooth_radial_reference, + continuous_settings={ + "trapped_width": args.trapped_width, + "mu_width_factor": args.mu_width_factor, + "temperature_jpar": args.jpar_temperature, + "temperature_rotation": args.rotation_temperature, }, simple_executable=args.simple_executable, timeout_s=args.timeout, ) args.out.mkdir(parents=True, exist_ok=True) document = { - "schema_name": "alpha-loss.barrier-overlap-result", - "schema_version": 1, + "schema_name": "alpha-loss.continuous-fast-classifier-result", + "schema_version": 2, "barrier": metrics, "wout_sha256": observed, } diff --git a/run_barrier_candidate.sh b/run_barrier_candidate.sh index 56af08e..697b750 100755 --- a/run_barrier_candidate.sh +++ b/run_barrier_candidate.sh @@ -55,21 +55,19 @@ python3 "$CODE_ROOT/evaluate_barrier_overlap.py" \ --out "$case_root/barrier_result" \ --simple-executable "$SIMPLE_X" \ --simple-sha256 "$SIMPLE_SHA256" \ - --inner-surface "${INNER_SURFACE:-0.25}" \ - --outer-surface "${OUTER_SURFACE:-0.6}" \ + --surfaces "${SURFACES:-0.25,0.4,0.55,0.7}" \ --ntheta "${NTHETA:-8}" \ --nzeta "${NZETA:-8}" \ --npitch "${NPITCH:-16}" \ - --mu-bins "${MU_BINS:-16}" \ + --mu-nodes "${MU_NODES:-24}" \ --trace-time "${TRACE_TIME:-0.02}" \ --prompt-time "${PROMPT_TIME:-0.001}" \ --nturns "${NTURNS:-8}" \ --seed "${PARTICLE_SEED:-12345}" \ - --classifier "${CLASSIFIER:-topology}" \ - --smooth-chaos-width "${SMOOTH_CHAOS_WIDTH:-0.25}" \ - --smooth-trapped-width "${SMOOTH_TRAPPED_WIDTH:-0.15}" \ - --smooth-bin-width "${SMOOTH_BIN_WIDTH:-0.5}" \ - --smooth-radial-reference "${SMOOTH_RADIAL_REFERENCE:-0.05}" \ + --trapped-width "${TRAPPED_WIDTH:-0.15}" \ + --mu-width-factor "${MU_WIDTH_FACTOR:-0.75}" \ + --jpar-temperature "${JPAR_TEMPERATURE:-0.1}" \ + --rotation-temperature "${ROTATION_TEMPERATURE:-0.02}" \ --timeout "${SIMPLE_TIMEOUT_SECONDS:-3600}" failure_kind=response_failure @@ -78,9 +76,9 @@ python3 "$CODE_ROOT/build_barrier_scbo_response.py" \ --result "$case_root/barrier_result/result.json" \ --geometry "$case_root/geometry.json" \ --inner-surface "${INNER_SURFACE:-0.25}" \ - --outer-surface "${OUTER_SURFACE:-0.6}" \ + --outer-surface "${OUTER_SURFACE:-0.7}" \ --particles-per-surface "$(( ${NTHETA:-8} * ${NZETA:-8} * ${NPITCH:-16} ))" \ --prompt-limit "${PROMPT_LIMIT:-0.05}" \ - --objective "${OBJECTIVE:-discrete}" \ + --objective "${OBJECTIVE:-barrier-jpar}" \ --out "$case_root/response.json" trap - ERR diff --git a/smooth_barrier.py b/smooth_barrier.py index 7a65428..7509eb9 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -1,286 +1,294 @@ -"""Continuous barrier metrics from SIMPLE's classifier margins. +"""Continuous fields from SIMPLE's two fast orbit classifiers. -The discrete barrier overlap in :mod:`barrier_overlap` is a sum over mu bins of -products of counting fractions built from integer class codes. Its gradient is -zero almost everywhere and a delta on the switching set, so no differentiation -tool can extract anything from it — Enzyme or a source-transformation engine -returns 0.0 silently. - -Three stacked discontinuities produce that: - -1. the trapped mask, a step in ``trap_par``, -2. mu bin membership, a step at each bin edge, -3. the class code itself, an integer in {0, 1, 2}. - -The first two are mollified here with a logistic in ``trap_par`` and a smooth -bin kernel. The third cannot be mollified after the fact, because the code is -all that survives — but the classifier forms continuous quantities before -thresholding and SIMPLE now writes them to ``class_scores.dat`` -(itpplasma/SIMPLE#513). Two are available: +The production quantities in this module never use an integer class, a +classifier threshold, a legacy monotonicity margin, or a radial max-minus-min. +They consume the raw finite-time scores written by SIMPLE: ``jpar`` - The spread of the parallel adiabatic invariant across banana tips, - relative to ``tol_perpinv``. The classifier calls an orbit non-conserving - when this exceeds one; the continuous score is the ratio itself. -``topology`` - The ideal-orbit monotonicity margin, negative when the tip sequence - inverts. The continuous score is a logistic in the negated margin. - -Both are finite-time quantities over ``nturns`` bounce periods, so the Lyapunov -exposure is a few bounce times rather than the 1e3-1e4 of a slowing-down trace. -That is what keeps tangents inside double precision and makes this the -differentiable route, not merely the smooth one. - -Chaos score conventions: every score returned here is in [0, 1] and increasing -in "worse confinement", matching the discrete metric's orientation, so a lower -barrier overlap is better in both. + RMS relative drift rate of the parallel adiabatic invariant per achieved + poloidal precession turn. +``rotation`` + Absolute drift between the first- and second-half rotation numbers of the + banana-tip map. + +For a score ``C(s, mu)`` (zero is best), an intact radial barrier is the best +regular surface along the escape path. Since regularity is ``R = -C``, the +soft maximum of regularity is reported in score units as + +``C_barrier(mu) = -tau log(sum_s q_s exp(-C(s, mu) / tau))``. + +This is a weighted soft minimum of the raw score. It equals the score when +all surfaces agree and approaches the best surface as ``tau`` tends to zero. +The final scalar is its integral against the sampled alpha-birth density in +``mu``. Gaussian reconstruction in ``mu`` and a soft trapped-passing weight +avoid moving bins and hard masks. """ from __future__ import annotations from dataclasses import dataclass from pathlib import Path +from typing import Sequence import numpy as np -#: Absolute tolerance the classifier applies to the J_parallel spread, from -#: ``tol_perpinv`` in SIMPLE's ``check_orbit_type``. -TOL_PERPINV = 15.0 - -#: score_status values in class_scores.dat. Only 1 carries a topology margin; -#: 1 and 3 carry a J_parallel spread. -STATUS_UNRESOLVED = 0 -STATUS_MARGIN = 1 -STATUS_EARLY_STOCHASTIC = 2 -STATUS_NO_MARGIN = 3 - @dataclass(frozen=True) class ClassifierScores: - """One classification run's continuous margins.""" + """One SIMPLE run's raw fast-classifier scores and diagnostics.""" - jpar_spread: np.ndarray - jpar_reference: np.ndarray - topology_margin: np.ndarray - status: np.ndarray - radial_spread: np.ndarray + jpar_variation_rate: np.ndarray + rotation_number_drift: np.ndarray + precession_turns: np.ndarray + jpar_sample_count: np.ndarray + rotation_half_count: np.ndarray tip_count: np.ndarray + legacy_jpar_spread: np.ndarray + legacy_jpar_reference: np.ndarray + legacy_topology_margin: np.ndarray + legacy_status: np.ndarray trap_par: np.ndarray def __len__(self) -> int: - return int(self.jpar_spread.size) + return int(self.jpar_variation_rate.size) + + +@dataclass(frozen=True) +class SurfaceScoreField: + """Kernel reconstruction of one raw score on fixed ``mu`` nodes.""" + + values: np.ndarray + resolved_coverage: np.ndarray + birth_density: np.ndarray + + +@dataclass(frozen=True) +class BarrierMetric: + """Birth-weighted barrier defect and the fields needed to audit it.""" + + value: float + barrier_field: np.ndarray + birth_density: np.ndarray + resolved_coverage: float + surface_fields: tuple[SurfaceScoreField, ...] def load_class_scores(run: str | Path) -> ClassifierScores: - """Read ``class_scores.dat`` written by a classifying SIMPLE run.""" + """Read the 12-column ``class_scores.dat`` schema from SIMPLE.""" path = Path(run) / "class_scores.dat" table = np.loadtxt(path, ndmin=2) - if table.shape[1] < 8: + if table.shape[1] < 12: raise ValueError( - f"{path} has {table.shape[1]} columns; expected index, spread, " - "reference, margin, status, radial spread, tip count and trap_par" + f"{path} has {table.shape[1]} columns; expected at least 12: " + "index, two raw " + "scores, five resolution values, three legacy diagnostics, " + "legacy status and trap_par" ) - if not np.array_equal( - table[:, 0].astype(int), np.arange(1, table.shape[0] + 1) - ): + expected = np.arange(1, table.shape[0] + 1) + if not np.array_equal(table[:, 0].astype(int), expected): raise ValueError(f"{path} particle indices are not sequential") + integer_columns = table[:, [4, 5, 6, 10]] + if not np.array_equal(integer_columns, integer_columns.astype(int)): + raise ValueError(f"{path} contains non-integral resolution metadata") return ClassifierScores( - jpar_spread=table[:, 1], - jpar_reference=table[:, 2], - topology_margin=table[:, 3], - status=table[:, 4].astype(int), - radial_spread=table[:, 5], + jpar_variation_rate=table[:, 1], + rotation_number_drift=table[:, 2], + precession_turns=table[:, 3], + jpar_sample_count=table[:, 4].astype(int), + rotation_half_count=table[:, 5].astype(int), tip_count=table[:, 6].astype(int), - trap_par=table[:, 7], + legacy_jpar_spread=table[:, 7], + legacy_jpar_reference=table[:, 8], + legacy_topology_margin=table[:, 9], + legacy_status=table[:, 10].astype(int), + trap_par=table[:, 11], ) def logistic(x: np.ndarray, *, width: float) -> np.ndarray: - """Numerically safe logistic with a mollifier width.""" + """Numerically stable smooth replacement for a zero-centred step.""" if not np.isfinite(width) or width <= 0.0: - raise ValueError("mollifier width must be finite and positive") - return 0.5 * (1.0 + np.tanh(np.asarray(x, dtype=float) / (2.0 * width))) + raise ValueError("width must be finite and positive") + values = np.asarray(x, dtype=float) + return 0.5 * (1.0 + np.tanh(values / (2.0 * width))) def trapped_weight(trap_par: np.ndarray, *, width: float) -> np.ndarray: - """Soft replacement for the ``trap_par > 0`` mask. - - ``trap_par`` is the normalised trapping parameter, positive for trapped - orbits and crossing zero at the trapped-passing boundary. The hard mask - makes the metric jump whenever a start point crosses that boundary as the - geometry changes; the logistic makes it slide. - """ + """Soft weight for the physically trapped side of ``trap_par = 0``.""" return logistic(np.asarray(trap_par, dtype=float), width=width) -#: Minimum tips for a radial excursion to exist. -MIN_TIPS = 2 - - -def radial_chaos_score( - scores: ClassifierScores, *, width: float, reference: float -) -> np.ndarray: - """Continuous radial transport, in [0, 1]. - - The excursion of the banana tips is the width of the radial band an orbit - explores. A barrier holds the band narrow; a broken barrier lets it spread. - Unlike the class margins this exists for any orbit with two tips, so it - carries data where they do not. - - ``reference`` is the excursion at which an orbit counts as fully - transporting. The score is a saturating ratio rather than a logistic - because the excursion has a hard floor at zero and no natural threshold to - sit symmetrically about. - """ - if not np.isfinite(reference) or reference <= 0.0: - raise ValueError("radial reference must be finite and positive") - ratio = np.asarray(scores.radial_spread, dtype=float) / reference - value = 1.0 - np.exp(-np.maximum(ratio, 0.0) / max(width, 1e-12)) - return np.where(scores.tip_count >= MIN_TIPS, value, 0.0) - - -def resolution_weight(scores: ClassifierScores, *, classifier: str) -> np.ndarray: - """Whether an orbit carries the margin the score needs. - - Unresolved orbits are censored, not classified. Scoring them as chaotic - would reward designs whose orbits merely resolve faster; scoring them as - regular would hide real losses. They are excluded from numerator and - denominator alike, and :func:`resolved_fraction` reports how many were - dropped so the dilution stays visible. - """ +def score_and_resolution( + scores: ClassifierScores, *, classifier: str +) -> tuple[np.ndarray, np.ndarray]: + """Return a raw score and its independently recorded resolution mask.""" if classifier == "jpar": - return np.isin( - scores.status, (STATUS_MARGIN, STATUS_NO_MARGIN) - ).astype(float) - if classifier == "topology": - return (scores.status == STATUS_MARGIN).astype(float) - if classifier == "radial": - return (scores.tip_count >= MIN_TIPS).astype(float) - raise ValueError(f"unknown classifier {classifier}") + values = np.asarray(scores.jpar_variation_rate, dtype=float) + resolved = np.asarray(scores.jpar_sample_count) > 0 + elif classifier == "rotation": + values = np.asarray(scores.rotation_number_drift, dtype=float) + resolved = np.asarray(scores.rotation_half_count) > 0 + else: + raise ValueError(f"unknown fast classifier {classifier}") + if np.any(values < 0.0) or not np.all(np.isfinite(values)): + raise ValueError(f"{classifier} scores must be finite and non-negative") + return values, resolved.astype(float) def resolved_fraction(scores: ClassifierScores, *, classifier: str) -> float: - return float(np.mean(resolution_weight(scores, classifier=classifier))) - - -def jpar_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: - """Continuous J_parallel non-conservation, in [0, 1]. - - The classifier's test is ``spread > tol_perpinv``; the score is a logistic - in ``spread / tol_perpinv - 1`` so that a hard threshold is the zero-width - limit. Orbits with no spread score 0 here and are removed by the - resolution weight rather than by a value choice. - """ - ratio = np.asarray(scores.jpar_spread, dtype=float) / TOL_PERPINV - 1.0 - value = logistic(ratio, width=width) - return np.where(_has_jpar(scores), value, 0.0) - - -def topology_chaos_score(scores: ClassifierScores, *, width: float) -> np.ndarray: - """Continuous ideal-orbit violation, in [0, 1]. - - The classifier's test is ``margin < 0``; the score is a logistic in the - negated margin. Orbits without a margin score 0 here and are removed by the - resolution weight. - """ - value = logistic(-np.asarray(scores.topology_margin, dtype=float), width=width) - return np.where(scores.status == STATUS_MARGIN, value, 0.0) - + """Fraction carrying a raw score; legacy class status is irrelevant.""" + _, resolved = score_and_resolution(scores, classifier=classifier) + return float(np.mean(resolved)) -def _has_jpar(scores: ClassifierScores) -> np.ndarray: - return np.isin(scores.status, (STATUS_MARGIN, STATUS_NO_MARGIN)) - -def chaos_score( +def gaussian_kernel( + mu: np.ndarray, nodes: np.ndarray, *, width: float +) -> np.ndarray: + """Normal-density kernel with shape ``(nodes, particles)``.""" + if not np.isfinite(width) or width <= 0.0: + raise ValueError("mu width must be finite and positive") + mu = np.asarray(mu, dtype=float) + nodes = np.asarray(nodes, dtype=float) + if mu.ndim != 1 or nodes.ndim != 1 or nodes.size < 2: + raise ValueError("mu and at least two fixed nodes must be one-dimensional") + if not np.all(np.diff(nodes) > 0.0): + raise ValueError("mu nodes must be strictly increasing") + z = (nodes[:, None] - mu[None, :]) / width + return np.exp(-0.5 * z * z) / (np.sqrt(2.0 * np.pi) * width) + + +def _sample_weights(count: int, supplied: np.ndarray | None) -> np.ndarray: + if supplied is None: + return np.ones(count, dtype=float) + weights = np.asarray(supplied, dtype=float) + if weights.shape != (count,): + raise ValueError("sample weights and classifier scores have different lengths") + if np.any(weights < 0.0) or not np.all(np.isfinite(weights)): + raise ValueError("sample weights must be finite and non-negative") + if not np.any(weights > 0.0): + raise ValueError("at least one sample weight must be positive") + return weights + + +def surface_score_field( scores: ClassifierScores, + mu: np.ndarray, + nodes: np.ndarray, *, classifier: str, - width: float, - radial_reference: float = 1.0, -) -> np.ndarray: - if classifier == "jpar": - return jpar_chaos_score(scores, width=width) - if classifier == "topology": - return topology_chaos_score(scores, width=width) - if classifier == "radial": - return radial_chaos_score(scores, width=width, reference=radial_reference) - raise ValueError(f"unknown classifier {classifier}") - + trapped_width: float, + mu_width: float, + sample_weights: np.ndarray | None = None, +) -> SurfaceScoreField: + """Reconstruct ``C(s, mu)`` as a resolved, trapped weighted mean.""" + mu = np.asarray(mu, dtype=float) + if mu.shape != (len(scores),): + raise ValueError("mu and classifier scores have different lengths") + values, resolved = score_and_resolution(scores, classifier=classifier) + weights = _sample_weights(len(scores), sample_weights) + phase_weight = weights * trapped_weight(scores.trap_par, width=trapped_width) + kernel = gaussian_kernel(mu, nodes, width=mu_width) + birth_density = kernel @ phase_weight + resolved_density = kernel @ (phase_weight * resolved) + numerator = kernel @ (phase_weight * resolved * values) + field = np.full(np.asarray(nodes).shape, np.nan, dtype=float) + coverage = np.zeros_like(field) + np.divide(numerator, resolved_density, out=field, where=resolved_density > 0.0) + np.divide( + resolved_density, + birth_density, + out=coverage, + where=birth_density > 0.0, + ) + return SurfaceScoreField(field, coverage, birth_density) -def bin_weights(mu: np.ndarray, edges: np.ndarray, *, width: float) -> np.ndarray: - """Soft bin membership, shape (bins, particles). - Each bin's weight is the difference of two logistics, which is the - mollified indicator of the interval. Weights are a partition of unity in - the zero-width limit, so the smooth metric reduces to the discrete one. - """ - mu = np.asarray(mu, dtype=float) - edges = np.asarray(edges, dtype=float) - if edges.ndim != 1 or edges.size < 2 or not np.all(np.diff(edges) > 0.0): - raise ValueError("mu bin edges must be increasing and at least two") - lower = logistic(mu[None, :] - edges[:-1, None], width=width) - upper = logistic(mu[None, :] - edges[1:, None], width=width) - return lower - upper +def softmin_across_surfaces( + values: np.ndarray, + *, + temperature: float, + surface_weights: np.ndarray | None = None, +) -> np.ndarray: + """Weighted log-mean-exp soft minimum, independently at each node.""" + values = np.asarray(values, dtype=float) + if values.ndim != 2 or values.shape[0] == 0: + raise ValueError("surface fields must have shape (surfaces, nodes)") + if not np.isfinite(temperature) or temperature <= 0.0: + raise ValueError("softmin temperature must be finite and positive") + weights = _sample_weights(values.shape[0], surface_weights) + weights = weights / weights.sum() + result = np.full(values.shape[1], np.nan, dtype=float) + valid = np.all(np.isfinite(values), axis=0) + if not np.any(valid): + return result + selected = values[:, valid] + minimum = np.min(selected, axis=0) + shifted = np.exp(-(selected - minimum[None, :]) / temperature) + result[valid] = minimum - temperature * np.log(weights @ shifted) + return result + + +def birth_weighted_integral( + nodes: np.ndarray, values: np.ndarray, density: np.ndarray +) -> float: + """Integrate a field against a non-negative birth density.""" + nodes = np.asarray(nodes, dtype=float) + values = np.asarray(values, dtype=float) + density = np.asarray(density, dtype=float) + if values.shape != nodes.shape or density.shape != nodes.shape: + raise ValueError("nodes, values and density must have the same shape") + if not np.all(np.isfinite(values)): + return float("nan") + if np.any(density < 0.0) or not np.all(np.isfinite(density)): + raise ValueError("birth density must be finite and non-negative") + normalisation = float(np.trapezoid(density, nodes)) + if normalisation <= 0.0: + return float("nan") + return float(np.trapezoid(values * density, nodes) / normalisation) -def smooth_barrier_overlap( - inner: ClassifierScores, - outer: ClassifierScores, +def continuous_barrier_metric( + scores_by_surface: Sequence[ClassifierScores], + mu_by_surface: Sequence[np.ndarray], + nodes: np.ndarray, *, - mu_inner: np.ndarray, - mu_outer: np.ndarray, - edges: np.ndarray, classifier: str, - chaos_width: float, + temperature: float, trapped_width: float, - bin_width: float, - radial_reference: float = 1.0, -) -> float: - """Mollified barrier overlap. - - Same shape as the discrete metric — a sum over mu bins of the birth-chaotic - probability times the barrier-breach fraction — with every indicator - replaced by a smooth weight. As all three widths go to zero this converges - to :func:`barrier_overlap.barrier_overlap_samples`. - - ``mu_inner`` and ``mu_outer`` are the perpendicular invariants from - ``class_parts.dat``, the same labels the discrete metric bins on. They are - passed in rather than taken from the score file because the parallel - invariant that lives there is a different constant of motion. - """ - inner_trapped = trapped_weight(inner.trap_par, width=trapped_width) * ( - resolution_weight(inner, classifier=classifier) - ) - outer_trapped = trapped_weight(outer.trap_par, width=trapped_width) * ( - resolution_weight(outer, classifier=classifier) + mu_width: float, + sample_weights_by_surface: Sequence[np.ndarray] | None = None, + surface_weights: np.ndarray | None = None, +) -> BarrierMetric: + """Build and birth-integrate the continuous radial-barrier defect.""" + if len(scores_by_surface) != len(mu_by_surface) or not scores_by_surface: + raise ValueError("scores and mu must name the same non-empty surface set") + if sample_weights_by_surface is None: + sample_weights_by_surface = [None] * len(scores_by_surface) + if len(sample_weights_by_surface) != len(scores_by_surface): + raise ValueError("sample weights must name every surface") + fields = tuple( + surface_score_field( + scores, + mu, + nodes, + classifier=classifier, + trapped_width=trapped_width, + mu_width=mu_width, + sample_weights=weights, + ) + for scores, mu, weights in zip( + scores_by_surface, mu_by_surface, sample_weights_by_surface + ) ) - inner_total = float(inner_trapped.sum()) - outer_total = float(outer_trapped.sum()) - if inner_total <= 0.0 or outer_total <= 0.0: - return float("nan") - - inner_chaos = chaos_score( - inner, classifier=classifier, width=chaos_width, - radial_reference=radial_reference, + barrier = softmin_across_surfaces( + np.stack([field.values for field in fields]), + temperature=temperature, + surface_weights=surface_weights, ) - outer_chaos = chaos_score( - outer, classifier=classifier, width=chaos_width, - radial_reference=radial_reference, + birth_density = fields[0].birth_density + value = birth_weighted_integral(nodes, barrier, birth_density) + node_coverage = np.min( + np.stack([field.resolved_coverage for field in fields]), axis=0 ) - - mu_inner = np.asarray(mu_inner, dtype=float) - mu_outer = np.asarray(mu_outer, dtype=float) - if mu_inner.shape != inner.jpar_spread.shape: - raise ValueError("inner mu and classifier scores have different lengths") - if mu_outer.shape != outer.jpar_spread.shape: - raise ValueError("outer mu and classifier scores have different lengths") - inner_bins = bin_weights(mu_inner, edges, width=bin_width) - outer_bins = bin_weights(mu_outer, edges, width=bin_width) - - birth = (inner_bins * (inner_trapped * inner_chaos)[None, :]).sum(axis=1) - barrier_mass = (outer_bins * outer_trapped[None, :]).sum(axis=1) - barrier_chaos = (outer_bins * (outer_trapped * outer_chaos)[None, :]).sum(axis=1) - - with np.errstate(invalid="ignore", divide="ignore"): - breach = np.where(barrier_mass > 0.0, barrier_chaos / barrier_mass, 0.0) - return float((birth / inner_total * breach).sum()) + coverage = birth_weighted_integral(nodes, node_coverage, birth_density) + return BarrierMetric(value, barrier, birth_density, coverage, fields) diff --git a/stage_campaign.sh b/stage_campaign.sh index aad16cb..3595715 100755 --- a/stage_campaign.sh +++ b/stage_campaign.sh @@ -48,21 +48,22 @@ export CODE_MANIFEST=$root/code-manifest.sha256 export CODE_MANIFEST_SHA256=$(cat "$root/code-manifest.sha256.digest") export CAMPAIGN_ROOT=$root/campaign export INNER_SURFACE=${INNER_SURFACE:-0.25} -export OUTER_SURFACE=${OUTER_SURFACE:-0.6} +export OUTER_SURFACE=${OUTER_SURFACE:-0.7} +export SURFACES=${SURFACES:-0.25,0.4,0.55,0.7} export NTHETA=${NTHETA:-8} export NZETA=${NZETA:-8} export NPITCH=${NPITCH:-16} -export MU_BINS=${MU_BINS:-16} +export MU_NODES=${MU_NODES:-24} export TRACE_TIME=${TRACE_TIME:-0.02} export PROMPT_TIME=${PROMPT_TIME:-0.001} export PROMPT_LIMIT=${PROMPT_LIMIT:-0.25} export NTURNS=${NTURNS:-8} export PARTICLE_SEED=${PARTICLE_SEED:-12345} -export CLASSIFIER=${CLASSIFIER:-topology} -export OBJECTIVE=${OBJECTIVE:-discrete} -export SMOOTH_CHAOS_WIDTH=${SMOOTH_CHAOS_WIDTH:-0.25} -export SMOOTH_TRAPPED_WIDTH=${SMOOTH_TRAPPED_WIDTH:-0.15} -export SMOOTH_BIN_WIDTH=${SMOOTH_BIN_WIDTH:-0.5} +export OBJECTIVE=${OBJECTIVE:-barrier-jpar} +export TRAPPED_WIDTH=${TRAPPED_WIDTH:-0.15} +export MU_WIDTH_FACTOR=${MU_WIDTH_FACTOR:-0.75} +export JPAR_TEMPERATURE=${JPAR_TEMPERATURE:-0.1} +export ROTATION_TEMPERATURE=${ROTATION_TEMPERATURE:-0.02} export SIMPLE_TIMEOUT_SECONDS=${SIMPLE_TIMEOUT_SECONDS:-3600} EOF @@ -70,4 +71,4 @@ cp "$code_src/run_single.sbatch" "$root/run_single.sbatch" echo "staged $root" echo " simple.x $(sha256sum "$root/toolchain/simple.x" | cut -c1-12)" echo " code $(cat "$root/code-manifest.sha256.digest" | cut -c1-12)" -echo " objective ${OBJECTIVE:-discrete}" +echo " objective ${OBJECTIVE:-barrier-jpar}" diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index 72aab55..4bc5689 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -15,9 +15,10 @@ def test_pitch_grid_is_symmetric_and_inside_the_unit_interval() -> None: assert np.all(np.abs(pitch) > 0.0) -def test_pitch_grid_rejects_odd_counts() -> None: - with pytest.raises(ValueError): - bo.pitch_grid(7) +def test_pitch_quadrature_integrates_isotropic_pitch_second_moment() -> None: + pitch, weights = bo.pitch_quadrature(7) + assert weights.sum() == pytest.approx(1.0) + assert np.sum(weights * pitch**2) == pytest.approx(1.0 / 3.0) def test_pitch_grid_respects_the_trapped_bound() -> None: @@ -57,6 +58,13 @@ def test_starting_grid_avoids_symmetry_planes() -> None: assert np.all(rows[:, 2] > 0.0) +def test_starting_weights_match_grid_order_and_normalise() -> None: + weights = bo.starting_weights(3, 2, 8) + assert weights.shape == (48,) + assert weights.sum() == pytest.approx(1.0) + assert np.array_equal(weights[:8], weights[8:16]) + + def test_overlap_is_zero_when_the_barrier_surface_is_wholly_regular() -> None: mu = np.array([0.01, 0.02, 0.03, 0.04]) trapped = np.ones(4, dtype=bool) @@ -215,26 +223,59 @@ def test_adequate_radial_resolution_passes(monkeypatch) -> None: assert bo.check_radial_resolution("wout_fine.nc") == 16 -def test_every_smooth_classifier_is_reported(monkeypatch, tmp_path) -> None: - """A value computed but not returned is invisible to the optimizer.""" - import smooth_barrier as sb - +def test_continuous_aggregator_reports_only_raw_fast_classifiers(tmp_path) -> None: n = 6 - rows = np.column_stack([ - np.arange(1, n + 1), np.zeros(n), np.ones(n), np.zeros(n), - np.zeros(n), np.full(n, 0.01), np.full(n, 8), np.ones(n), - ]) - for label in ("inner", "outer"): - (tmp_path / label).mkdir() - np.savetxt(tmp_path / label / "class_scores.dat", rows) - - mu = np.linspace(1.3e-5, 1.9e-5, n) - result = bo._smooth_metrics( - {"inner": tmp_path / "inner", "outer": tmp_path / "outer"}, - mu, mu, edges=bo.fixed_mu_edges(1.0, nbins=8), widths=None, + runs = [] + for index, (jpar, rotation) in enumerate(((0.2, 0.03), (0.4, 0.05))): + run = tmp_path / f"surface_{index}" + run.mkdir() + score_rows = np.column_stack( + [ + np.arange(1, n + 1), + np.full(n, jpar), + np.full(n, rotation), + np.ones(n), + np.full(n, 4), + np.full(n, 2), + np.full(n, 6), + np.zeros(n), + np.ones(n), + np.zeros(n), + np.ones(n), + np.ones(n), + ] + ) + class_rows = np.column_stack( + [ + np.arange(1, n + 1), + np.full(n, 0.25 + 0.25 * index), + np.linspace(1.3e-5, 1.9e-5, n), + np.zeros((n, 3)), + ] + ) + np.savetxt(run / "class_scores.dat", score_rows) + np.savetxt(run / "class_parts.dat", class_rows) + runs.append(run) + + nodes = bo.fixed_mu_nodes(8) + result = bo._continuous_metrics( + runs, + np.full(n, 1.0 / n), + nodes=nodes, + radial_weights=np.array([0.5, 0.5]), + settings=None, ) - assert result["available"] - for name in ("jpar", "topology", "radial"): - assert f"smooth_barrier_overlap_{name}" in result, name - assert f"inner_{name}" in result["resolved_fraction"] - assert sb.MIN_TIPS == 2 + expected_jpar = 0.2 - 0.1 * np.log((1.0 + np.exp(-2.0)) / 2.0) + assert result["jpar"]["birth_mean"] == pytest.approx(0.2) + assert result["jpar"]["barrier_defect"] == pytest.approx(expected_jpar) + assert result["rotation"]["birth_mean"] == pytest.approx(0.03) + assert "topology" not in result + assert "radial" not in result + + +def test_radial_quadrature_matches_a_linear_integral() -> None: + surfaces = np.array([0.2, 0.3, 0.7]) + weights = bo.radial_quadrature_weights(surfaces) + average = np.sum(weights * surfaces) + assert weights.sum() == pytest.approx(1.0) + assert average == pytest.approx(0.45) diff --git a/test_build_barrier_scbo_response.py b/test_build_barrier_scbo_response.py index bad4d03..5565a84 100644 --- a/test_build_barrier_scbo_response.py +++ b/test_build_barrier_scbo_response.py @@ -20,23 +20,27 @@ def barrier_result(**overrides): barrier = { - "barrier_overlap": 0.125, - "smooth": { - "available": True, - "smooth_barrier_overlap_jpar": 0.0875, - "smooth_barrier_overlap_topology": 0.1400, + "continuous": { + "jpar": { + "birth_mean": 0.10, + "barrier_defect": 0.0875, + "resolved_fraction_by_surface": [0.9, 0.8], + }, + "rotation": { + "birth_mean": 0.03, + "barrier_defect": 0.04, + "resolved_fraction_by_surface": [0.85, 0.75], + }, }, - "classifier": "topology", - "prompt_loss_inner": 0.02, - "trapped_inner": 300, - "trapped_outer": 280, + "prompt_loss_birth": 0.02, + "trapped_count_by_surface": [300, 295, 290, 280], "particles_per_surface": 1024, "s_inner": 0.25, - "s_outer": 0.6, + "s_outer": 0.7, } barrier.update(overrides) return { - "schema_name": "alpha-loss.barrier-overlap-result", + "schema_name": "alpha-loss.continuous-fast-classifier-result", "barrier": barrier, "wout_sha256": "abc", } @@ -44,9 +48,9 @@ def barrier_result(**overrides): def build(result=None, geometry=None, **kwargs): options = { - "objective": "discrete", + "objective": "barrier-jpar", "inner_surface": 0.25, - "outer_surface": 0.6, + "outer_surface": 0.7, "particles_per_surface": 1024, "prompt_limit": 0.05, } @@ -56,9 +60,9 @@ def build(result=None, geometry=None, **kwargs): ) -def test_objective_is_the_barrier_overlap() -> None: +def test_objective_is_the_continuous_barrier_defect() -> None: response = build() - assert response["observation"]["value"] == pytest.approx(0.125) + assert response["observation"]["value"] == pytest.approx(0.0875) assert response["status"] == "ok" @@ -72,7 +76,7 @@ def test_prompt_loss_enters_as_a_third_constraint() -> None: def test_prompt_loss_above_the_limit_is_a_violation() -> None: - response = build(barrier_result(prompt_loss_inner=0.10)) + response = build(barrier_result(prompt_loss_birth=0.10)) assert response["observation"]["constraints"][2] == pytest.approx(1.0) @@ -88,12 +92,14 @@ def test_particle_count_mismatch_is_rejected() -> None: def test_empty_trapped_population_is_rejected() -> None: with pytest.raises(ValueError): - build(barrier_result(trapped_outer=0)) + build(barrier_result(trapped_count_by_surface=[300, 0])) def test_non_finite_overlap_is_rejected() -> None: + result = barrier_result() + result["barrier"]["continuous"]["jpar"]["barrier_defect"] = float("nan") with pytest.raises(ValueError): - build(barrier_result(barrier_overlap=float("nan"))) + build(result) def test_wrong_schema_is_rejected() -> None: @@ -113,39 +119,33 @@ def test_failure_response_carries_no_observation() -> None: # --- objective selection -------------------------------------------------- -def test_smooth_objectives_are_selectable() -> None: - assert build(objective="smooth-jpar")["observation"]["value"] == pytest.approx(0.0875) - assert build(objective="smooth-topology")["observation"]["value"] == pytest.approx(0.14) - +def test_raw_and_barrier_objectives_are_selectable() -> None: + assert build(objective="jpar")["observation"]["value"] == pytest.approx(0.10) + assert build(objective="rotation")["observation"]["value"] == pytest.approx(0.03) + assert build(objective="barrier-rotation")["observation"]["value"] == pytest.approx(0.04) -def test_the_discrete_value_is_recorded_whatever_is_optimized() -> None: - response = build(objective="smooth-jpar") - assert response["metrics"]["discrete_barrier_overlap"] == pytest.approx(0.125) - assert response["metrics"]["objective_kind"] == "smooth-jpar" - -def test_a_smooth_objective_without_scores_is_rejected() -> None: - result = barrier_result() - result["barrier"]["smooth"] = {"available": False} - with pytest.raises(ValueError, match="class_scores"): - build(result, objective="smooth-jpar") +def test_both_continuous_classifiers_are_recorded() -> None: + response = build(objective="barrier-jpar") + recorded = response["metrics"]["continuous_fast_classifier"] + assert set(recorded) == {"jpar", "rotation"} + assert response["metrics"]["objective_kind"] == "barrier-jpar" -def test_discrete_still_works_without_smooth_scores() -> None: +def test_an_objective_without_scores_is_rejected() -> None: result = barrier_result() - result["barrier"]["smooth"] = {"available": False} - assert build(result)["observation"]["value"] == pytest.approx(0.125) + result["barrier"]["continuous"] = {} + with pytest.raises(ValueError, match="no value"): + build(result, objective="barrier-jpar") def test_unknown_objective_is_rejected() -> None: with pytest.raises(ValueError): - build(objective="smooth-fractal") + build(objective="fractal") -def test_a_null_smooth_value_is_rejected_with_a_clear_error() -> None: - """A classifier with no resolved orbits reports null, not a number.""" +def test_a_null_continuous_value_reports_resolution() -> None: result = barrier_result() - result["barrier"]["smooth"]["smooth_barrier_overlap_topology"] = None - result["barrier"]["smooth"]["resolved_fraction"] = {"inner_topology": 0.0} - with pytest.raises(ValueError, match="no orbit carried the margin"): - build(result, objective="smooth-topology") + result["barrier"]["continuous"]["rotation"]["barrier_defect"] = None + with pytest.raises(ValueError, match="resolved fractions"): + build(result, objective="barrier-rotation") diff --git a/test_smooth_barrier.py b/test_smooth_barrier.py index 18e88ff..fe45ebc 100644 --- a/test_smooth_barrier.py +++ b/test_smooth_barrier.py @@ -4,33 +4,45 @@ import pytest import smooth_barrier as sb -from barrier_overlap import barrier_overlap_samples -EDGES = np.linspace(0.010, 0.030, 5) - -def scores(spread, margin, status, trap_par, reference=None, - radial=None, tips=None): - n = len(spread) +def scores( + jpar, + rotation, + *, + jpar_samples=None, + rotation_samples=None, + trap_par=None, + legacy_status=None, +): + jpar = np.asarray(jpar, dtype=float) + rotation = np.asarray(rotation, dtype=float) + n = jpar.size return sb.ClassifierScores( - jpar_spread=np.asarray(spread, dtype=float), - jpar_reference=np.asarray( - reference if reference is not None else np.full(n, 1000.0), dtype=float + jpar_variation_rate=jpar, + rotation_number_drift=rotation, + precession_turns=np.ones(n), + jpar_sample_count=np.asarray( + jpar_samples if jpar_samples is not None else np.ones(n), dtype=int + ), + rotation_half_count=np.asarray( + rotation_samples if rotation_samples is not None else np.ones(n), + dtype=int, ), - topology_margin=np.asarray(margin, dtype=float), - status=np.asarray(status, dtype=int), - radial_spread=np.asarray( - radial if radial is not None else np.full(n, 0.01), dtype=float + tip_count=np.full(n, 6, dtype=int), + legacy_jpar_spread=np.zeros(n), + legacy_jpar_reference=np.ones(n), + legacy_topology_margin=np.zeros(n), + legacy_status=np.asarray( + legacy_status if legacy_status is not None else np.zeros(n), dtype=int + ), + trap_par=np.asarray( + trap_par if trap_par is not None else np.zeros(n), dtype=float ), - tip_count=np.asarray(tips if tips is not None else np.full(n, 8), dtype=int), - trap_par=np.asarray(trap_par, dtype=float), ) -# --- mollifier building blocks ------------------------------------------- - - -def test_logistic_is_monotone_and_bounded() -> None: +def test_logistic_is_monotone_bounded_and_centred() -> None: x = np.linspace(-10.0, 10.0, 101) y = sb.logistic(x, width=1.0) assert np.all(np.diff(y) > 0.0) @@ -44,251 +56,166 @@ def test_logistic_rejects_a_nonpositive_width() -> None: sb.logistic(np.array([0.0]), width=bad) -def test_narrow_logistic_approaches_the_step_it_replaces() -> None: - x = np.array([-1.0, 1.0]) - y = sb.logistic(x, width=1e-3) - assert y[0] < 1e-6 - assert y[1] > 1.0 - 1e-6 - - -def test_bin_weights_partition_unity_inside_the_range() -> None: - mu = np.array([0.012, 0.017, 0.022, 0.027]) - weights = sb.bin_weights(mu, EDGES, width=1e-4) - assert weights.shape == (4, 4) - assert np.allclose(weights.sum(axis=0), 1.0, atol=1e-3) - - -def test_bin_weights_reject_unsorted_edges() -> None: - with pytest.raises(ValueError): - sb.bin_weights(np.array([0.1]), np.array([1.0, 0.0]), width=0.1) - - -def test_wider_bins_spread_a_point_across_neighbours() -> None: - mu = np.array([0.0151]) # just past an edge - sharp = sb.bin_weights(mu, EDGES, width=1e-5)[:, 0] - soft = sb.bin_weights(mu, EDGES, width=5e-3)[:, 0] - assert sharp.max() > 0.99 - assert soft.max() < 0.99 - assert np.count_nonzero(soft > 0.01) > np.count_nonzero(sharp > 0.01) - - -# --- chaos scores --------------------------------------------------------- - - -def test_jpar_score_brackets_the_classifier_threshold() -> None: - s = scores([0.0, sb.TOL_PERPINV, 100.0], [0.0] * 3, [1, 1, 1], [1.0] * 3) - value = sb.jpar_chaos_score(s, width=1e-3) - assert value[0] < 0.01 - assert value[1] == pytest.approx(0.5, abs=1e-6) - assert value[2] > 0.99 - - -def test_unresolved_orbits_are_censored_not_scored() -> None: - s = scores( - [0.0, 0.0, 20.0], - [0.0, 0.0, 0.0], - [sb.STATUS_UNRESOLVED, sb.STATUS_EARLY_STOCHASTIC, sb.STATUS_NO_MARGIN], - [1.0, 1.0, 1.0], +def test_resolution_uses_raw_score_metadata_not_legacy_status() -> None: + sample = scores( + [1.0, 2.0, 3.0], + [0.1, 0.2, 0.3], + jpar_samples=[2, 0, 4], + rotation_samples=[0, 2, 2], + legacy_status=[1, 1, 3], ) - weight = sb.resolution_weight(s, classifier="jpar") - assert weight.tolist() == [0.0, 0.0, 1.0] - assert sb.resolved_fraction(s, classifier="jpar") == pytest.approx(1 / 3) - # topology needs a real margin, so only status 1 counts - assert sb.resolution_weight(s, classifier="topology").tolist() == [0.0, 0.0, 0.0] - - -def test_censored_orbits_do_not_dilute_the_overlap() -> None: - """Adding unresolved orbits must not move the metric.""" - mu = np.linspace(0.012, 0.021, 6) - kwargs = dict(edges=EDGES, classifier="jpar", chaos_width=1.0, - trapped_width=0.1, bin_width=0.002) - resolved = scores([20.0] * 6, [0.0] * 6, [3] * 6, [1.0] * 6) - base = sb.smooth_barrier_overlap( - resolved, resolved, mu_inner=mu, mu_outer=mu, **kwargs) - padded = scores([20.0] * 6 + [0.0] * 6, [0.0] * 12, [3] * 6 + [0] * 6, [1.0] * 12) - mu_padded = np.concatenate([mu, mu]) - diluted = sb.smooth_barrier_overlap( - padded, padded, mu_inner=mu_padded, mu_outer=mu_padded, **kwargs) - assert diluted == pytest.approx(base) - - -def test_topology_score_follows_the_margin_sign() -> None: - s = scores([0.0] * 3, [-1.0, 0.0, 1.0], [1, 1, 1], [1.0] * 3) - value = sb.topology_chaos_score(s, width=1e-3) - assert value[0] > 0.99 - assert value[1] == pytest.approx(0.5, abs=1e-6) - assert value[2] < 0.01 - - -def test_topology_score_is_zero_where_no_margin_exists() -> None: - """The value is inert; the resolution weight is what removes the orbit.""" - s = scores([100.0], [0.0], [sb.STATUS_NO_MARGIN], [1.0]) - assert sb.topology_chaos_score(s, width=1e-3)[0] == 0.0 - assert sb.resolution_weight(s, classifier="topology")[0] == 0.0 - - -def test_unknown_classifier_is_rejected() -> None: - s = scores([0.0], [0.0], [1], [1.0]) - with pytest.raises(ValueError): - sb.chaos_score(s, classifier="fractal", width=0.1) - + _, jpar = sb.score_and_resolution(sample, classifier="jpar") + _, rotation = sb.score_and_resolution(sample, classifier="rotation") + assert jpar.tolist() == [1.0, 0.0, 1.0] + assert rotation.tolist() == [0.0, 1.0, 1.0] + + +def test_surface_field_matches_a_hand_weighted_mean() -> None: + sample = scores([1.0, 3.0], [0.0, 0.0]) + field = sb.surface_score_field( + sample, + np.array([0.0, 0.0]), + np.array([-0.1, 0.1]), + classifier="jpar", + trapped_width=1.0, + mu_width=0.2, + sample_weights=np.array([1.0, 3.0]), + ) + assert field.values == pytest.approx([2.5, 2.5]) + assert field.resolved_coverage == pytest.approx([1.0, 1.0]) -# --- the convergence property that makes this a valid surrogate ---------- +def test_unresolved_sample_is_censored_and_reported_in_coverage() -> None: + sample = scores( + [2.0, 100.0], + [0.0, 0.0], + jpar_samples=[1, 0], + ) + field = sb.surface_score_field( + sample, + np.array([0.0, 0.0]), + np.array([-0.1, 0.1]), + classifier="jpar", + trapped_width=1.0, + mu_width=0.2, + ) + assert field.values == pytest.approx([2.0, 2.0]) + assert field.resolved_coverage == pytest.approx([0.5, 0.5]) -def _discrete_equivalent(s: sb.ClassifierScores, mu, classifier): - """Integer classes implied by the same margins, for the discrete metric. - Mirrors the fallbacks in the smooth scores exactly: an orbit with no - J_parallel spread counts as non-conserving, and the topology score falls - back to the J_parallel one where no margin was formed. - """ - if classifier == "jpar": - code = np.where(s.jpar_spread > sb.TOL_PERPINV, 2, 1) - else: - code = np.where(s.topology_margin < 0.0, 2, 1) - keep = sb.resolution_weight(s, classifier=classifier) > 0.0 - return mu, code, (s.trap_par > 0.0) & keep +def test_weighted_softmin_matches_log_mean_exp_oracle() -> None: + values = np.array([[0.0, 4.0], [2.0, 4.0]]) + actual = sb.softmin_across_surfaces(values, temperature=1.0) + expected_first = -np.log((1.0 + np.exp(-2.0)) / 2.0) + assert actual == pytest.approx([expected_first, 4.0]) -@pytest.mark.parametrize("classifier", ["jpar", "topology"]) -def test_smooth_overlap_converges_to_the_discrete_metric(classifier) -> None: - rng = np.random.default_rng(20260804) - n = 400 - mu_in = rng.uniform(0.011, 0.029, n) - mu_out = rng.uniform(0.011, 0.029, n) - inner = scores( - rng.uniform(0.0, 40.0, n), rng.uniform(-1.0, 1.0, n), - rng.choice([1, 3], n), rng.uniform(-1.0, 1.0, n), +def test_birth_weighted_integral_matches_trapezoid_oracle() -> None: + nodes = np.array([0.0, 1.0, 2.0]) + value = sb.birth_weighted_integral( + nodes, np.array([0.0, 1.0, 2.0]), np.ones(3) ) - outer = scores( - rng.uniform(0.0, 40.0, n), rng.uniform(-1.0, 1.0, n), - rng.choice([1, 3], n), rng.uniform(-1.0, 1.0, n), + assert value == pytest.approx(1.0) + + +def test_constant_surface_scores_give_an_exact_barrier_metric() -> None: + inner = scores(np.full(4, 1.0), np.full(4, 0.1)) + outer = scores(np.full(4, 3.0), np.full(4, 0.4)) + mu = np.linspace(-0.05, 0.05, 4) + nodes = np.linspace(-0.1, 0.1, 5) + metric = sb.continuous_barrier_metric( + [inner, outer], + [mu, mu], + nodes, + classifier="jpar", + temperature=1.0, + trapped_width=1.0, + mu_width=0.05, ) - discrete = barrier_overlap_samples( - *_discrete_equivalent(inner, mu_in, classifier), - *_discrete_equivalent(outer, mu_out, classifier), - edges=EDGES, - ) - previous = None - for width in (1e-1, 1e-2, 1e-3, 1e-5): - smooth = sb.smooth_barrier_overlap( - inner, outer, mu_inner=mu_in, mu_outer=mu_out, edges=EDGES, - classifier=classifier, - chaos_width=width * sb.TOL_PERPINV, - trapped_width=width, - bin_width=width * 0.005, - ) - error = abs(smooth - discrete) - if previous is not None: - assert error <= previous + 1e-9, "narrowing the mollifier diverged" - previous = error - assert previous < 1e-3, f"did not converge to the discrete metric: {previous}" - - -def test_smooth_overlap_responds_where_the_discrete_one_cannot() -> None: - """A sub-threshold drift change moves the smooth metric, not the discrete one.""" - n = 200 - mu = np.linspace(0.011, 0.029, n) - trap = np.full(n, 1.0) - base = scores(np.full(n, 5.0), np.zeros(n), np.full(n, 3), trap) - nudged = scores(np.full(n, 7.0), np.zeros(n), np.full(n, 3), trap) + expected = -np.log((np.exp(-1.0) + np.exp(-3.0)) / 2.0) + assert metric.value == pytest.approx(expected) + assert metric.barrier_field == pytest.approx(np.full(nodes.size, expected)) + assert metric.resolved_coverage == pytest.approx(1.0) - discrete_base = barrier_overlap_samples( - *_discrete_equivalent(base, mu, "jpar"), - *_discrete_equivalent(base, mu, "jpar"), edges=EDGES) - discrete_nudged = barrier_overlap_samples( - *_discrete_equivalent(nudged, mu, "jpar"), - *_discrete_equivalent(nudged, mu, "jpar"), edges=EDGES) - assert discrete_base == discrete_nudged # both below threshold: no signal +def test_intact_low_drift_surface_reduces_the_barrier_defect() -> None: + mu = np.linspace(-0.05, 0.05, 8) + nodes = np.linspace(-0.1, 0.1, 9) + low = scores(np.full(8, 0.1), np.zeros(8)) + high = scores(np.full(8, 5.0), np.zeros(8)) kwargs = dict( - mu_inner=mu, mu_outer=mu, edges=EDGES, classifier="jpar", - chaos_width=sb.TOL_PERPINV * 0.2, trapped_width=0.1, bin_width=0.002, + nodes=nodes, + classifier="jpar", + temperature=0.2, + trapped_width=1.0, + mu_width=0.05, ) - smooth_base = sb.smooth_barrier_overlap(base, base, **kwargs) - smooth_nudged = sb.smooth_barrier_overlap(nudged, nudged, **kwargs) - assert smooth_nudged > smooth_base + intact = sb.continuous_barrier_metric([high, low], [mu, mu], **kwargs) + broken = sb.continuous_barrier_metric([high, high], [mu, mu], **kwargs) + assert intact.value < broken.value -def test_overlap_is_nan_without_trapped_weight() -> None: - n = 8 - s = scores(np.zeros(n), np.zeros(n), np.full(n, 1), np.full(n, -50.0)) - value = sb.smooth_barrier_overlap( - s, s, mu_inner=np.linspace(0.012, 0.028, n), - mu_outer=np.linspace(0.012, 0.028, n), edges=EDGES, classifier="jpar", - chaos_width=1.0, trapped_width=1e-3, bin_width=1e-3, +def test_subthreshold_language_cannot_create_a_plateau() -> None: + """Any raw-score change moves the metric; no class threshold is applied.""" + mu = np.linspace(-0.05, 0.05, 8) + nodes = np.linspace(-0.1, 0.1, 9) + first = scores(np.full(8, 0.10), np.zeros(8)) + second = scores(np.full(8, 0.11), np.zeros(8)) + kwargs = dict( + mu_by_surface=[mu], + nodes=nodes, + classifier="jpar", + temperature=0.2, + trapped_width=1.0, + mu_width=0.05, ) - assert np.isnan(value) - - -def test_reader_rejects_nonsequential_indices(tmp_path) -> None: - np.savetxt( - tmp_path / "class_scores.dat", - np.array([[2, 0.0, 1.0, 0.0, 1, 0.01, 8, 0.5]]), + value_first = sb.continuous_barrier_metric([first], **kwargs).value + value_second = sb.continuous_barrier_metric([second], **kwargs).value + assert value_second > value_first + + +def test_quadrature_result_is_invariant_to_weight_preserving_duplication() -> None: + base = scores([1.0, 3.0], [0.1, 0.3]) + duplicate = scores([1.0, 3.0, 1.0, 3.0], [0.1, 0.3, 0.1, 0.3]) + nodes = np.array([-0.1, 0.1]) + base_field = sb.surface_score_field( + base, + np.array([0.0, 0.0]), + nodes, + classifier="jpar", + trapped_width=1.0, + mu_width=0.2, + sample_weights=np.array([1.0, 3.0]), ) - with pytest.raises(ValueError): - sb.load_class_scores(tmp_path) + duplicate_field = sb.surface_score_field( + duplicate, + np.zeros(4), + nodes, + classifier="jpar", + trapped_width=1.0, + mu_width=0.2, + sample_weights=np.array([0.5, 1.5, 0.5, 1.5]), + ) + assert duplicate_field.values == pytest.approx(base_field.values) + assert duplicate_field.birth_density == pytest.approx(base_field.birth_density) -def test_reader_round_trips_a_written_table(tmp_path) -> None: - rows = np.array([[1, 3.0, 100.0, -0.2, 1, 0.02, 9, 0.4], - [2, 30.0, 90.0, 0.1, 3, 0.05, 12, -0.2]]) +def test_reader_round_trips_the_continuous_schema(tmp_path) -> None: + rows = np.array( + [ + [1, 0.2, 0.03, 1.5, 4, 2, 7, 10.0, 100.0, -0.2, 1, 0.4], + [2, 0.7, 0.08, 2.0, 5, 3, 9, 20.0, 90.0, 0.1, 3, -0.2], + ] + ) np.savetxt(tmp_path / "class_scores.dat", rows) - s = sb.load_class_scores(tmp_path) - assert len(s) == 2 - assert s.jpar_spread[1] == pytest.approx(30.0) - assert s.status.tolist() == [1, 3] - assert s.trap_par[0] == pytest.approx(0.4) + loaded = sb.load_class_scores(tmp_path) + assert loaded.jpar_variation_rate == pytest.approx([0.2, 0.7]) + assert loaded.rotation_number_drift == pytest.approx([0.03, 0.08]) + assert loaded.jpar_sample_count.tolist() == [4, 5] + assert loaded.legacy_status.tolist() == [1, 3] -# --- radial excursion ----------------------------------------------------- - - -def test_radial_score_rises_with_the_excursion() -> None: - s = scores([0.0] * 3, [0.0] * 3, [0] * 3, [1.0] * 3, - radial=[0.0, 0.01, 0.2], tips=[8, 8, 8]) - value = sb.radial_chaos_score(s, width=1.0, reference=0.05) - assert value[0] == 0.0 - assert 0.0 < value[1] < value[2] < 1.0 - assert np.all(np.diff(value) > 0.0) - - -def test_radial_score_needs_two_tips() -> None: - s = scores([0.0] * 2, [0.0] * 2, [0] * 2, [1.0] * 2, - radial=[0.2, 0.2], tips=[1, 2]) - value = sb.radial_chaos_score(s, width=1.0, reference=0.05) - assert value[0] == 0.0 - assert value[1] > 0.0 - assert sb.resolution_weight(s, classifier="radial").tolist() == [0.0, 1.0] - - -def test_radial_score_carries_data_where_the_class_margins_do_not() -> None: - """Unresolved orbits still have an excursion; that is the point.""" - s = scores([0.0] * 4, [0.0] * 4, [sb.STATUS_UNRESOLVED] * 4, [1.0] * 4, - radial=[0.001, 0.01, 0.05, 0.2], tips=[4, 6, 8, 10]) - assert sb.resolved_fraction(s, classifier="jpar") == 0.0 - assert sb.resolved_fraction(s, classifier="radial") == 1.0 - value = sb.radial_chaos_score(s, width=1.0, reference=0.05) - assert np.all(np.diff(value) > 0.0) - - -def test_radial_reference_must_be_positive() -> None: - s = scores([0.0], [0.0], [0], [1.0]) - for bad in (0.0, -1.0, np.nan): - with pytest.raises(ValueError): - sb.radial_chaos_score(s, width=1.0, reference=bad) - - -def test_radial_overlap_orders_two_designs_by_transport() -> None: - n = 120 - mu = np.linspace(0.011, 0.029, n) - quiet = scores([0.0] * n, [0.0] * n, [0] * n, [1.0] * n, - radial=np.full(n, 0.002), tips=np.full(n, 8)) - loud = scores([0.0] * n, [0.0] * n, [0] * n, [1.0] * n, - radial=np.full(n, 0.08), tips=np.full(n, 8)) - kwargs = dict(mu_inner=mu, mu_outer=mu, edges=EDGES, classifier="radial", - chaos_width=1.0, trapped_width=0.1, bin_width=0.002, - radial_reference=0.05) - assert (sb.smooth_barrier_overlap(quiet, quiet, **kwargs) - < sb.smooth_barrier_overlap(loud, loud, **kwargs)) +def test_reader_rejects_the_old_thresholded_schema(tmp_path) -> None: + np.savetxt(tmp_path / "class_scores.dat", np.zeros((1, 8))) + with pytest.raises(ValueError, match="12"): + sb.load_class_scores(tmp_path) From b4b06d24ca8d7a68f84066d9aa36567148773bab Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 6 Aug 2026 21:43:49 +0200 Subject: [PATCH 110/112] Batch continuous classifier surfaces --- barrier_overlap.py | 128 ++++++++++++++---------- evaluate_barrier_overlap.py | 2 + run_barrier_candidate.sh | 1 + smooth_barrier.py | 20 +++- test_barrier_overlap.py | 192 +++++++++++++++++++++++++++++++++--- 5 files changed, 276 insertions(+), 67 deletions(-) diff --git a/barrier_overlap.py b/barrier_overlap.py index a52aecb..ce9c1ed 100644 --- a/barrier_overlap.py +++ b/barrier_overlap.py @@ -56,11 +56,11 @@ CLASSIFY_NAMELIST = """&config netcdffile = 'wout.nc' startmode = 2 - num_surf = 1 + num_surf = {num_surf} notrace_passing = 1 ntestpart = {n} trace_time = {ttime} - sbeg = {sbeg}d0 + sbeg = {sbeg} contr_pp = -1.0d10 n_e = 2 n_d = 4 @@ -174,9 +174,9 @@ def starting_grid( theta = 2.0 * np.pi * (np.arange(ntheta) + 0.5) / ntheta zeta = 2.0 * np.pi * (np.arange(nzeta) + 0.5) / (nfp * nzeta) pitch = pitch_grid(npitch, pitch_max=pitch_max) - mesh = np.stack( - np.meshgrid(theta, zeta, pitch, indexing="ij"), axis=-1 - ).reshape(-1, 3) + mesh = np.stack(np.meshgrid(theta, zeta, pitch, indexing="ij"), axis=-1).reshape( + -1, 3 + ) rows = np.empty((mesh.shape[0], 5), dtype=float) rows[:, 0] = surface rows[:, 1] = mesh[:, 0] @@ -239,9 +239,7 @@ def load_classification( particles = np.loadtxt(run / "times_lost.dat", ndmin=2) if classes.shape[0] != particles.shape[0]: raise ValueError(f"classification particle count mismatch in {run}") - if not np.array_equal( - classes[:, 0].astype(int), particles[:, 0].astype(int) - ): + if not np.array_equal(classes[:, 0].astype(int), particles[:, 0].astype(int)): raise ValueError(f"classification particle indices mismatch in {run}") if classes.shape[1] <= column or particles.shape[1] < 3: raise ValueError(f"classification output is missing columns in {run}") @@ -276,12 +274,8 @@ def barrier_overlap_samples( for index in range(nbins): low, high = edges[index], edges[index + 1] last = index == nbins - 1 - in_inner = (mu_inner >= low) & ( - mu_inner <= high if last else mu_inner < high - ) - in_outer = (mu_outer >= low) & ( - mu_outer <= high if last else mu_outer < high - ) + in_inner = (mu_inner >= low) & (mu_inner <= high if last else mu_inner < high) + in_outer = (mu_outer >= low) & (mu_outer <= high if last else mu_outer < high) inner = trapped_inner & in_inner outer = trapped_outer & in_outer if inner.sum() == 0 or outer.sum() == 0: @@ -361,6 +355,7 @@ def classification_loss_metrics( prompt_time: float, trace_time: float, sample_weights: np.ndarray | None = None, + rows: slice | None = None, ) -> dict[str, float | int]: """Loss fractions from a classification run. @@ -374,6 +369,8 @@ def classification_loss_metrics( raise ValueError(f"invalid times_lost.dat in {run}") if not 0.0 < prompt_time < trace_time: raise ValueError("loss windows require 0 < prompt < trace") + if rows is not None: + particles = particles[rows] times = particles[:, 1] prompt = (times > 0.0) & (times <= prompt_time) late = (times > prompt_time) & (times < trace_time) @@ -408,6 +405,7 @@ def run_classification( nturns: int, seed: int, workdir: Path, + surface_bounds: Sequence[float] | None = None, simple_executable: str | os.PathLike | None = None, timeout_s: float = 3600.0, ) -> Path: @@ -418,11 +416,19 @@ def run_classification( workdir.mkdir(parents=True, exist_ok=True) shutil.copyfile(wout_path, workdir / "wout.nc") np.savetxt(workdir / "start.dat", starts, fmt="%.17e") + bounds = [surface] if surface_bounds is None else list(surface_bounds) + if not bounds: + raise ValueError("at least one classifier surface is required") + namelist_surfaces = [bounds[0]] if len(bounds) == 1 else [bounds[0], bounds[-1]] + sbeg = ", ".join( + f"{float(value):.16e}".replace("e", "d") for value in namelist_surfaces + ) (workdir / "simple.in").write_text( CLASSIFY_NAMELIST.format( n=starts.shape[0], ttime=_fortran_d(trace_time), - sbeg=_fortran_d(surface), + num_surf=len(namelist_surfaces), + sbeg=sbeg, field_type=ISW_FIELD_TYPE_BOOZER, integmode=INTEGMODE_MIDPOINT, nturns=int(nturns), @@ -469,7 +475,9 @@ def load_perp_invariant(run: Path) -> np.ndarray: raise ValueError(f"class_parts.dat is missing magnetic moment in {run}") expected = np.arange(1, table.shape[0] + 1) if not np.array_equal(table[:, 0].astype(int), expected): - raise ValueError(f"class_parts.dat particle indices are not sequential in {run}") + raise ValueError( + f"class_parts.dat particle indices are not sequential in {run}" + ) return table[:, 2] @@ -489,6 +497,7 @@ def barrier_metrics( seed: int, continuous_settings: dict | None = None, simple_executable: str | os.PathLike | None = None, + work_root: str | os.PathLike | None = None, keep_workdir: bool = False, timeout_s: float = 3600.0, ) -> dict: @@ -506,47 +515,60 @@ def barrier_metrics( nfp = field_periods(wout_path) nodes = fixed_mu_nodes(nmu) particle_weights = starting_weights(ntheta, nzeta, npitch) - base = Path(tempfile.mkdtemp(prefix="continuous_barrier_")) + work_parent = None if work_root is None else Path(work_root) + if work_parent is not None: + work_parent.mkdir(parents=True, exist_ok=True) + base = Path(tempfile.mkdtemp(prefix="continuous_barrier_", dir=work_parent)) total_started = time.monotonic() try: - runs = [] - run_seconds = [] - for index, surface in enumerate(surfaces): - started = time.monotonic() - run = run_classification( - wout_path, - surface=float(surface), - starts=starting_grid( + particles_per_surface = ntheta * nzeta * npitch + starts = np.concatenate( + [ + starting_grid( float(surface), ntheta=ntheta, nzeta=nzeta, npitch=npitch, nfp=nfp, pitch_max=pitch_max, - ), - rz_scale=rz_scale, - b_scale=b_scale, - trace_time=trace_time, - nturns=nturns, - seed=seed, - workdir=base / f"surface_{index:02d}", - simple_executable=simple_x, - timeout_s=timeout_s, - ) - runs.append(run) - run_seconds.append(time.monotonic() - started) + ) + for surface in surfaces + ] + ) + surface_slices = [ + slice(index * particles_per_surface, (index + 1) * particles_per_surface) + for index in range(len(surfaces)) + ] + started = time.monotonic() + run = run_classification( + wout_path, + surface=float(surfaces[0]), + surface_bounds=(float(surfaces[0]), float(surfaces[-1])), + starts=starts, + rz_scale=rz_scale, + b_scale=b_scale, + trace_time=trace_time, + nturns=nturns, + seed=seed, + workdir=base / "all_surfaces", + simple_executable=simple_x, + timeout_s=timeout_s, + ) + classification_seconds = time.monotonic() - started continuous = _continuous_metrics( - runs, + [run], particle_weights, nodes=nodes, radial_weights=radial_weights, settings=continuous_settings, + surface_slices=surface_slices, ) losses = classification_loss_metrics( - runs[0], + run, prompt_time=prompt_time, trace_time=trace_time, sample_weights=particle_weights, + rows=surface_slices[0], ) return { "continuous": continuous, @@ -555,10 +577,8 @@ def barrier_metrics( "short_loss_birth": losses["total_loss"], "loss_metrics_birth": losses, "trapped_count_by_surface": continuous["trapped_count_by_surface"], - "soft_trapped_mass_by_surface": continuous[ - "soft_trapped_mass_by_surface" - ], - "particles_per_surface": ntheta * nzeta * npitch, + "soft_trapped_mass_by_surface": continuous["soft_trapped_mass_by_surface"], + "particles_per_surface": particles_per_surface, "pitch_max": float(pitch_max), "sample_distribution": "isotropic-pitch-gauss-legendre-equal-angle", "mu_nodes": nodes.tolist(), @@ -574,7 +594,8 @@ def barrier_metrics( "isw_field_type": ISW_FIELD_TYPE_BOOZER, "vmec_RZ_scale": float(rz_scale), "vmec_B_scale": float(b_scale), - "seconds_by_surface": run_seconds, + "classification_mode": "batched-surfaces", + "classification_seconds": classification_seconds, "seconds_total": time.monotonic() - total_started, "simple_sha256": binary_hash, "wout_sha256": file_sha256(wout_path), @@ -592,6 +613,7 @@ def _continuous_metrics( nodes: np.ndarray, radial_weights: np.ndarray, settings: dict | None, + surface_slices: Sequence[slice] | None = None, ) -> dict: """Aggregate only raw J_parallel and rotation-drift score fields.""" from smooth_barrier import ( @@ -611,8 +633,16 @@ def _continuous_metrics( if any(not np.isfinite(value) or value <= 0.0 for value in configured.values()): raise ValueError("continuous settings must be finite and positive") - score_runs = [load_class_scores(run) for run in runs] - mu_runs = [load_perp_invariant(run) for run in runs] + if surface_slices is None: + score_runs = [load_class_scores(run) for run in runs] + mu_runs = [load_perp_invariant(run) for run in runs] + else: + if len(runs) != 1: + raise ValueError("batched surface slices require exactly one SIMPLE run") + all_scores = load_class_scores(runs[0]) + all_mu = load_perp_invariant(runs[0]) + score_runs = [all_scores.subset(rows) for rows in surface_slices] + mu_runs = [all_mu[rows] for rows in surface_slices] if any(len(scores) != particle_weights.size for scores in score_runs): raise ValueError("particle quadrature and classifier output sizes differ") spacing = float(nodes[1] - nodes[0]) @@ -627,7 +657,7 @@ def _continuous_metrics( temperature=configured[f"temperature_{classifier}"], trapped_width=configured["trapped_width"], mu_width=mu_width, - sample_weights_by_surface=[particle_weights] * len(runs), + sample_weights_by_surface=[particle_weights] * len(score_runs), surface_weights=radial_weights, ) birth_mean = birth_weighted_integral( @@ -648,9 +678,7 @@ def _continuous_metrics( "surface_fields": [ { "values": _array_for_json(field.values), - "resolved_coverage": _array_for_json( - field.resolved_coverage - ), + "resolved_coverage": _array_for_json(field.resolved_coverage), } for field in metric.surface_fields ], diff --git a/evaluate_barrier_overlap.py b/evaluate_barrier_overlap.py index 3112a66..7bc9e4c 100644 --- a/evaluate_barrier_overlap.py +++ b/evaluate_barrier_overlap.py @@ -17,6 +17,7 @@ def parser() -> argparse.ArgumentParser: root.add_argument("--out", type=Path, required=True) root.add_argument("--simple-executable", type=Path, required=True) root.add_argument("--simple-sha256", required=True) + root.add_argument("--work-root", type=Path) root.add_argument("--surfaces", default="0.25,0.4,0.55,0.7") root.add_argument("--ntheta", type=int, default=8) root.add_argument("--nzeta", type=int, default=8) @@ -62,6 +63,7 @@ def main() -> None: "temperature_rotation": args.rotation_temperature, }, simple_executable=args.simple_executable, + work_root=args.work_root, timeout_s=args.timeout, ) args.out.mkdir(parents=True, exist_ok=True) diff --git a/run_barrier_candidate.sh b/run_barrier_candidate.sh index 697b750..3aa9414 100755 --- a/run_barrier_candidate.sh +++ b/run_barrier_candidate.sh @@ -55,6 +55,7 @@ python3 "$CODE_ROOT/evaluate_barrier_overlap.py" \ --out "$case_root/barrier_result" \ --simple-executable "$SIMPLE_X" \ --simple-sha256 "$SIMPLE_SHA256" \ + --work-root "${CLASSIFIER_WORK_ROOT:-$case_root/classifier-work}" \ --surfaces "${SURFACES:-0.25,0.4,0.55,0.7}" \ --ntheta "${NTHETA:-8}" \ --nzeta "${NZETA:-8}" \ diff --git a/smooth_barrier.py b/smooth_barrier.py index 7509eb9..af5a79e 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -52,6 +52,22 @@ class ClassifierScores: def __len__(self) -> int: return int(self.jpar_variation_rate.size) + def subset(self, rows: slice | np.ndarray) -> "ClassifierScores": + """Select particles while preserving the score schema.""" + return ClassifierScores( + jpar_variation_rate=self.jpar_variation_rate[rows], + rotation_number_drift=self.rotation_number_drift[rows], + precession_turns=self.precession_turns[rows], + jpar_sample_count=self.jpar_sample_count[rows], + rotation_half_count=self.rotation_half_count[rows], + tip_count=self.tip_count[rows], + legacy_jpar_spread=self.legacy_jpar_spread[rows], + legacy_jpar_reference=self.legacy_jpar_reference[rows], + legacy_topology_margin=self.legacy_topology_margin[rows], + legacy_status=self.legacy_status[rows], + trap_par=self.trap_par[rows], + ) + @dataclass(frozen=True) class SurfaceScoreField: @@ -141,9 +157,7 @@ def resolved_fraction(scores: ClassifierScores, *, classifier: str) -> float: return float(np.mean(resolved)) -def gaussian_kernel( - mu: np.ndarray, nodes: np.ndarray, *, width: float -) -> np.ndarray: +def gaussian_kernel(mu: np.ndarray, nodes: np.ndarray, *, width: float) -> np.ndarray: """Normal-density kernel with shape ``(nodes, particles)``.""" if not np.isfinite(width) or width <= 0.0: raise ValueError("mu width must be finite and positive") diff --git a/test_barrier_overlap.py b/test_barrier_overlap.py index 4bc5689..94d2e45 100644 --- a/test_barrier_overlap.py +++ b/test_barrier_overlap.py @@ -1,5 +1,7 @@ from __future__ import annotations +from pathlib import Path + import numpy as np import pytest @@ -70,8 +72,12 @@ def test_overlap_is_zero_when_the_barrier_surface_is_wholly_regular() -> None: trapped = np.ones(4, dtype=bool) edges = np.linspace(0.0, 0.05, 3) value = bo.barrier_overlap_samples( - mu, np.array([2, 2, 2, 2]), trapped, - mu, np.array([1, 1, 1, 1]), trapped, + mu, + np.array([2, 2, 2, 2]), + trapped, + mu, + np.array([1, 1, 1, 1]), + trapped, edges=edges, ) assert value == 0.0 @@ -82,8 +88,12 @@ def test_overlap_is_one_when_both_surfaces_are_wholly_chaotic() -> None: trapped = np.ones(4, dtype=bool) edges = np.linspace(0.0, 0.05, 3) value = bo.barrier_overlap_samples( - mu, np.array([2, 2, 2, 2]), trapped, - mu, np.array([2, 2, 2, 2]), trapped, + mu, + np.array([2, 2, 2, 2]), + trapped, + mu, + np.array([2, 2, 2, 2]), + trapped, edges=edges, ) assert value == pytest.approx(1.0) @@ -97,8 +107,12 @@ def test_overlap_matches_a_hand_computed_two_bin_case() -> None: trapped = np.ones(4, dtype=bool) edges = np.array([0.0, 0.02, 0.04]) value = bo.barrier_overlap_samples( - mu, np.array([2, 1, 2, 2]), trapped, - mu, np.array([2, 1, 1, 1]), trapped, + mu, + np.array([2, 1, 2, 2]), + trapped, + mu, + np.array([2, 1, 1, 1]), + trapped, edges=edges, ) assert value == pytest.approx(0.125) @@ -111,12 +125,20 @@ def test_overlap_ignores_passing_particles() -> None: chaotic = np.array([2, 2, 2, 2]) regular_where_passing = np.array([2, 1, 2, 1]) assert bo.barrier_overlap_samples( - mu, chaotic, trapped_only_first, - mu, chaotic, trapped_only_first, + mu, + chaotic, + trapped_only_first, + mu, + chaotic, + trapped_only_first, edges=edges, ) == bo.barrier_overlap_samples( - mu, regular_where_passing, trapped_only_first, - mu, regular_where_passing, trapped_only_first, + mu, + regular_where_passing, + trapped_only_first, + mu, + regular_where_passing, + trapped_only_first, edges=edges, ) @@ -125,8 +147,12 @@ def test_overlap_is_nan_without_trapped_particles() -> None: mu = np.array([0.01, 0.02]) none = np.zeros(2, dtype=bool) value = bo.barrier_overlap_samples( - mu, np.array([2, 2]), none, - mu, np.array([2, 2]), np.ones(2, dtype=bool), + mu, + np.array([2, 2]), + none, + mu, + np.array([2, 2]), + np.ones(2, dtype=bool), edges=np.array([0.0, 0.05]), ) assert np.isnan(value) @@ -163,8 +189,16 @@ def test_mu_band_is_centred_not_started_at_zero() -> None: def test_namelist_pins_the_fast_classifier_without_the_fractal_cut() -> None: text = bo.CLASSIFY_NAMELIST.format( - n=1024, ttime="2d-2", sbeg="2.5d-1", field_type=2, integmode=3, - nturns=8, rz="1d0", b="1d0", seed=12345, + n=1024, + ttime="2d-2", + num_surf=1, + sbeg="2.5d-1", + field_type=2, + integmode=3, + nturns=8, + rz="1d0", + b="1d0", + seed=12345, ) assert "fast_class = .True." in text assert "class_plot = .False." in text @@ -176,6 +210,41 @@ def test_namelist_pins_the_fast_classifier_without_the_fractal_cut() -> None: assert "isw_field_type = 2" in text +def test_multi_surface_namelist_requests_radial_bminmax_cache( + tmp_path, monkeypatch +) -> None: + executable = tmp_path / "simple.x" + executable.touch() + wout = tmp_path / "wout.nc" + wout.touch() + captured = {} + + def fake_run(command, **kwargs): + captured["namelist"] = (Path(kwargs["cwd"]) / "simple.in").read_text() + (Path(kwargs["cwd"]) / "class_parts.dat").touch() + return type("Result", (), {"returncode": 0})() + + monkeypatch.setattr(bo.subprocess, "run", fake_run) + work = tmp_path / "run" + bo.run_classification( + wout, + surface=0.25, + surface_bounds=(0.25, 0.7), + starts=np.zeros((2, 5)), + rz_scale=1.0, + b_scale=1.0, + trace_time=0.02, + nturns=8, + seed=1, + workdir=work, + simple_executable=executable, + ) + assert "num_surf = 2" in captured["namelist"] + assert ( + "sbeg = 2.5000000000000000d-01, 6.9999999999999996d-01" in captured["namelist"] + ) + + def test_loss_windows_partition_the_trace(tmp_path) -> None: rows = np.array( [ @@ -223,6 +292,52 @@ def test_adequate_radial_resolution_passes(monkeypatch) -> None: assert bo.check_radial_resolution("wout_fine.nc") == 16 +def test_classifier_work_directory_uses_requested_storage( + monkeypatch, tmp_path +) -> None: + requested = tmp_path / "campaign-scratch" + observed = {} + + def fake_mkdtemp(*, prefix, dir): + observed.update(prefix=prefix, parent=dir) + path = Path(dir) / f"{prefix}oracle" + path.mkdir() + return str(path) + + monkeypatch.setattr(bo.tempfile, "mkdtemp", fake_mkdtemp) + monkeypatch.setattr(bo, "find_simple_x", lambda path: tmp_path / "simple.x") + monkeypatch.setattr(bo, "file_sha256", lambda path: "expected") + monkeypatch.setattr(bo, "check_radial_resolution", lambda path: 51) + monkeypatch.setattr(bo, "reactor_scale", lambda path: (1.0, 1.0)) + monkeypatch.setattr(bo, "field_periods", lambda path: 4) + monkeypatch.setattr( + bo, + "run_classification", + lambda *args, **kwargs: (_ for _ in ()).throw(RuntimeError("oracle stop")), + ) + + with pytest.raises(RuntimeError, match="oracle stop"): + bo.barrier_metrics( + "wout.nc", + expected_simple_sha256="expected", + surfaces=[0.25, 0.7], + ntheta=1, + nzeta=1, + npitch=2, + pitch_max=1.0, + nmu=3, + trace_time=0.02, + prompt_time=0.001, + nturns=4, + seed=1, + simple_executable="simple.x", + work_root=requested, + ) + + assert requested.is_dir() + assert observed == {"prefix": "continuous_barrier_", "parent": requested} + + def test_continuous_aggregator_reports_only_raw_fast_classifiers(tmp_path) -> None: n = 6 runs = [] @@ -273,6 +388,55 @@ def test_continuous_aggregator_reports_only_raw_fast_classifiers(tmp_path) -> No assert "radial" not in result +def test_batched_surface_output_preserves_the_same_softmin_oracle(tmp_path) -> None: + n = 6 + score_rows = [] + class_rows = [] + for index, (jpar, rotation) in enumerate(((0.2, 0.03), (0.4, 0.05))): + score_rows.append( + np.column_stack( + [ + np.arange(index * n + 1, (index + 1) * n + 1), + np.full(n, jpar), + np.full(n, rotation), + np.ones(n), + np.full(n, 4), + np.full(n, 2), + np.full(n, 6), + np.zeros(n), + np.ones(n), + np.zeros(n), + np.ones(n), + np.ones(n), + ] + ) + ) + class_rows.append( + np.column_stack( + [ + np.arange(index * n + 1, (index + 1) * n + 1), + np.full(n, 0.25 + 0.25 * index), + np.linspace(1.3e-5, 1.9e-5, n), + np.zeros((n, 3)), + ] + ) + ) + np.savetxt(tmp_path / "class_scores.dat", np.concatenate(score_rows)) + np.savetxt(tmp_path / "class_parts.dat", np.concatenate(class_rows)) + + result = bo._continuous_metrics( + [tmp_path], + np.full(n, 1.0 / n), + nodes=bo.fixed_mu_nodes(8), + radial_weights=np.array([0.5, 0.5]), + settings=None, + surface_slices=[slice(0, n), slice(n, 2 * n)], + ) + expected_jpar = 0.2 - 0.1 * np.log((1.0 + np.exp(-2.0)) / 2.0) + assert result["jpar"]["birth_mean"] == pytest.approx(0.2) + assert result["jpar"]["barrier_defect"] == pytest.approx(expected_jpar) + + def test_radial_quadrature_matches_a_linear_integral() -> None: surfaces = np.array([0.2, 0.3, 0.7]) weights = bo.radial_quadrature_weights(surfaces) From b9b73f1150e7341bac245340d7ea9d6a90becb6b Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 7 Aug 2026 02:07:25 +0200 Subject: [PATCH 111/112] Normalize signed rotation drift --- smooth_barrier.py | 5 ++++- test_smooth_barrier.py | 6 ++++++ 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/smooth_barrier.py b/smooth_barrier.py index af5a79e..026de40 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -142,7 +142,10 @@ def score_and_resolution( values = np.asarray(scores.jpar_variation_rate, dtype=float) resolved = np.asarray(scores.jpar_sample_count) > 0 elif classifier == "rotation": - values = np.asarray(scores.rotation_number_drift, dtype=float) + # Rotation drift is defined as an absolute first/second-half + # difference. Normalize the sign at this boundary as well, since + # older SIMPLE binaries can emit the equivalent signed convention. + values = np.abs(np.asarray(scores.rotation_number_drift, dtype=float)) resolved = np.asarray(scores.rotation_half_count) > 0 else: raise ValueError(f"unknown fast classifier {classifier}") diff --git a/test_smooth_barrier.py b/test_smooth_barrier.py index fe45ebc..bdab89c 100644 --- a/test_smooth_barrier.py +++ b/test_smooth_barrier.py @@ -70,6 +70,12 @@ def test_resolution_uses_raw_score_metadata_not_legacy_status() -> None: assert rotation.tolist() == [0.0, 1.0, 1.0] +def test_rotation_drift_uses_absolute_first_second_half_difference() -> None: + sample = scores([0.1], [-0.3]) + values, _ = sb.score_and_resolution(sample, classifier="rotation") + assert values == pytest.approx([0.3]) + + def test_surface_field_matches_a_hand_weighted_mean() -> None: sample = scores([1.0, 3.0], [0.0, 0.0]) field = sb.surface_score_field( From 29049d600355428d53b1be1f52e873a2e31758c9 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 7 Aug 2026 02:11:56 +0200 Subject: [PATCH 112/112] Restore strict rotation validation --- smooth_barrier.py | 5 +---- test_smooth_barrier.py | 6 ------ 2 files changed, 1 insertion(+), 10 deletions(-) diff --git a/smooth_barrier.py b/smooth_barrier.py index 026de40..af5a79e 100644 --- a/smooth_barrier.py +++ b/smooth_barrier.py @@ -142,10 +142,7 @@ def score_and_resolution( values = np.asarray(scores.jpar_variation_rate, dtype=float) resolved = np.asarray(scores.jpar_sample_count) > 0 elif classifier == "rotation": - # Rotation drift is defined as an absolute first/second-half - # difference. Normalize the sign at this boundary as well, since - # older SIMPLE binaries can emit the equivalent signed convention. - values = np.abs(np.asarray(scores.rotation_number_drift, dtype=float)) + values = np.asarray(scores.rotation_number_drift, dtype=float) resolved = np.asarray(scores.rotation_half_count) > 0 else: raise ValueError(f"unknown fast classifier {classifier}") diff --git a/test_smooth_barrier.py b/test_smooth_barrier.py index bdab89c..fe45ebc 100644 --- a/test_smooth_barrier.py +++ b/test_smooth_barrier.py @@ -70,12 +70,6 @@ def test_resolution_uses_raw_score_metadata_not_legacy_status() -> None: assert rotation.tolist() == [0.0, 1.0, 1.0] -def test_rotation_drift_uses_absolute_first_second_half_difference() -> None: - sample = scores([0.1], [-0.3]) - values, _ = sb.score_and_resolution(sample, classifier="rotation") - assert values == pytest.approx([0.3]) - - def test_surface_field_matches_a_hand_weighted_mean() -> None: sample = scores([1.0, 3.0], [0.0, 0.0]) field = sb.surface_score_field(