lammpsparser-0.0.7

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #361
• Extend unit test coverage to 99%, fix bugs found along the way by @jan-janssen in #362
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #366
• Add optional dump_final_structure flag for MD runs by @jan-janssen in #363

Full Changelog: lammpsparser-0.0.6...lammpsparser-0.0.7

lammpsparser-0.0.6

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #358
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #359
• Update ase to 3.29.0 by @jan-janssen in #360

Full Changelog: lammpsparser-0.0.5...lammpsparser-0.0.6

lammpsparser-0.0.5

What's Changed

• Add and extend docstrings across the lammpsparser package by @jan-janssen in #345
• Extend example notebook with output, structure, potential, and compatibility sections by @jan-janssen in #346
• Add CalcMinimizeInput dataclass example to notebook by @jan-janssen in #347
• Build documentation for read the docs by @jan-janssen in #348
• Fix building the documentation by @jan-janssen in #349
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #351
• Update hatchling to 1.30.1 by @jan-janssen in #352
• Fix constraints by @jan-janssen in #353
• Add integration test by @jan-janssen in #354
• Extend integration tests by @jan-janssen in #355
• Test LAMMPS 2025.07.22 by @jan-janssen in #356
• Update pandas to 3.0.3 by @jan-janssen in #357

Full Changelog: lammpsparser-0.0.4...lammpsparser-0.0.5

lammpsparser-0.0.4

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #326
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #327
• Extend unit test suite to >90% coverage by @Copilot in #329
• Use ASE_LAMMPSRUN_COMMAND as a fallback option by @jan-janssen in #313
• clean up by @jan-janssen in #331
• Implement Dataclasses as Input by @jan-janssen in #330
• Add .gitignore file based on Github Python template by @jan-janssen in #332
• remove cache by @jan-janssen in #334
• Switch from in1d to isin by @jan-janssen in #335
• Add coverage for compatibility output parsing paths by @Copilot in #339
• Create ASE structure from output by @jan-janssen in #338
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #340
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #341
• Add mypy to validate type hints by @jan-janssen in #342
• Fix ruff by @jan-janssen in #343

New Contributors

• @Copilot made their first contribution in #329

Full Changelog: lammpsparser-0.0.3...lammpsparser-0.0.4

lammpsparser-0.0.3

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #322
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #323
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #324
• Update pandas to 3.0.2 by @jan-janssen in #325

Full Changelog: lammpsparser-0.0.2...lammpsparser-0.0.3

lammpsparser-0.0.2

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #308
• Fix pre-commit config by @jan-janssen in #309
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #311
• Update pandas to 3.0.1 by @jan-janssen in #312
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #314
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #315
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #316
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #317
• Update hatchling to 1.29.0 by @jan-janssen in #318
• Add uv check by @jan-janssen in #319
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #320
• Update dependencies by @jan-janssen in #321

Full Changelog: lammpsparser-0.0.1...lammpsparser-0.0.2

lammpsparser-0.0.1

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #304
• Update numpy to 2.4.2 by @jan-janssen in #307

Full Changelog: pyiron_lammps-0.5.4...lammpsparser-0.0.1

pyiron_lammps-0.5.4

What's Changed

• Potential - strip lines for comparison by @jan-janssen in #299
• Fix rotation matrix is None by @jan-janssen in #300
• Update calculate.py by @Atilaac in #302
• Update pandas to 3.0.0, numpy to 2.4.1 and scipy to 1.17.0 by @jan-janssen in #303

New Contributors

• @Atilaac made their first contribution in #302

Full Changelog: pyiron_lammps-0.5.3...pyiron_lammps-0.5.4

pyiron_lammps-0.5.3

What's Changed

• Update hatchling to 1.28.0 by @jan-janssen in #290
• Follow Python standard packaging guidelines by @jan-janssen in #292
• Implement raw parsing functions which only need the output file as input by @jan-janssen in #291
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #295
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #296
• fix restart by @jan-janssen in #298
• Fix setting initial temperature by @jan-janssen in #297

Full Changelog: pyiron_lammps-0.5.2...pyiron_lammps-0.5.3

pyiron_lammps-0.5.2

What's Changed

• Include validate_potential_dataframe() in public API by @jan-janssen in #280
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #281
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #284
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #286
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #287
• Update ASE to 3.27.0 by @jan-janssen in #289
• Update numpy to 2.4.0 by @jan-janssen in #288

Full Changelog: pyiron_lammps-0.5.1...pyiron_lammps-0.5.2