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Add devtools/uma_environment.yml and devtools/install_uma.sh: a documented, user-driven setup script that wraps every step (create uma_env, verify fairchem/Sella/ASE imports, interactive HuggingFace login for the gated model, and the runtime exports for invoking UMA from arc_env). Supports --test to run the model-dependent unit tests and --skip-hf-login. Wire 'make install-uma' and .PHONY, and document UMA setup in installation.rst. Deliberately NOT added to devtools/install_all.sh / install-ci: the UMA model is gated (Meta license + HuggingFace token) and heavy, so it is a manual setup; CI coverage comes from the env-independent UMA tests.
Build UMA (Meta FAIR fairchem-core, uma-s-1p1, task omol) on top of the generic ASE adapter (PR #836) instead of a standalone adapter: - ase_script.py: add a uma/fairchem branch to get_calculator; set total charge and spin (=multiplicity) on atoms.info (omol conditioning); use Sella order=1 for TS saddle-point searches when is_ts; add an irc job type via Sella IRC. - ase.py: derive the calculator from the level method (so method='uma' works with no args), resolve UMA defaults (latest model, omol, cpu) via determine_settings, pass is_ts and irc_direction to the script, and warn on a UMA single point for an isolated atom or triplet O2 (unreliable absolute energy). - settings.py: UMA_PYTHON=find_executable('uma_env'), ASE_CALCULATORS_ENV['uma'], and UMA_LATEST_MODEL. - level.py: route method 'uma'/'uma-s-1'/'uma-s-1p1' to the 'ase' software. - yaml.py: implement parse_irc_traj and parse_1d_scan_coords so UMA IRC/scan outputs round-trip. Rotor scans run through ARC's directed_scan (constrained opt), already supported by the ASE adapter. fairchem/Sella-IRC API points only confirmable inside uma_env are marked with # VERIFY. Adds env-independent unit tests (routing, calculator/settings resolution, input writing, sp warning, output round-trip) plus skip-guarded model tests.
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Currently sits on top of #836