v0.2.2

Big thank you to @t-reents and @mstapelberg 🙏 who did an outstanding job first identifying and then fixing several implementation differences between ASE and torch-sim FIRE relaxation. Running fire, unit_cell_fire or frechet_cell_fire with md_flavor="ase_fire" (the new default) is now expected to match the corresponding ASE geometry optimization trajectory. If you encounter any remaining differences, please open an issue!

What's Changed

🛠 Enhancements

• Add pbar: bool | dict = False keyword to optimize, integrate, static runners by @YutackPark in #181
• Remove unbatched code by @CompRhys in #206

🐛 Bug Fixes

• Fix installing conflicting optional dependencies via uv in pyproject.toml by @curtischong in #188
• Fix Fairchem import possibly failing silently until it reaches setup_imports() by @janosh in #187
• Fix unit and frechet cell FIRE optimizers not rescaling atom positions after each cell update by @janosh in #199
• metatensor models have been renamed to metatomic models by @Luthaf in #205
• Fix discrepancies between FIRE optimisations in ASE and torch-sim by @t-reents in #203

📖 Documentation

• stricter dead link checks: swap markdown-link-check for lychee by @janosh in #194

🚧 CI

• Test stresses in the ase consistency test. by @CompRhys in #190

🧪 Tests

• Directly compare ASE vs TorchSim Frechet cell FIRE relaxation by @AdeeshKolluru in #146
• more robust ordering checks for ts.static by @janosh in #196
• Difference in ASE FrechetCellFilter vs Torch-Sim (both md_flavors) + enhanced convergence testing by @mstapelberg in #200
• generate_force_convergence_fn default include_cell_forces to True (matching ASE) by @janosh in #209

🏥 Package Health

• Top-level SimState by @janosh in #195
• Pin Metatensor as tests broke with Metatrain release by @CompRhys in #204

🧹 Linting

• Remove debug print statements from tests and replace them with assertions by @janosh in #210

New Contributors

• @t-reents made their first contribution in #203

Full Changelog: v0.2.1...v0.2.2