v0.4.1

Thank you to everyone who contributed to this release! This release includes important bug fixes, new features, and API improvements. @thomasloux, @curtischong, @CompRhys, @orionarcher, @WillEngler, @samanvya10, @hn-yu, @wendymak8, @chuin-wei, @pragnya17, and many others made valuable contributions. 🚀

💥 Breaking Changes

• Standardize argument order to (state, model) by @pragnya17 in #341
• Deprecate pbc_wrap_general by @curtischong in #305

🎉 New Features

• Mixed PBC Support by @curtischong in #320
• Feature: Batched NVT Nose-Hoover by @thomasloux in #265
• Add degrees of freedom (dof) in state and temperature computation by @thomasloux in #328
• Add sources npt langevin by @thomasloux in #298

🐛 Bug Fixes

• MACE: transfer atomic numbers to CPU before converting to numpy by @t-reents in #289
• Fixed max atoms memory estimation by @nh-univie in #279
• Fixing model loading logic (names and cache dir) for fairchem models by @nh-univie in #278
• Fix fairchem and neighbors tests by @WillEngler in #317
• Fix #293: State to device side effects by @samanvya10 in #297
• Fix graph-pes key issue by @jla-gardner in #303
• Fix calculate static state after relax by @curtischong in #338
• Misc fixes by @orionarcher in #336
• Fix cell to cellpar by @thomasloux in #342
• Fix failing Docs build by @CompRhys in #296
• Fix: correct speedup plot image path in README by @Joaqland in #333

🛠 Enhancements

• Put SimState Init logic into post_init (and enforce kw_args=true for SimState children) by @curtischong in #335
• Replace vars(state) with state.attributes by @orionarcher in #329
• Rename and reorder some variables by @orionarcher in #316
• Add SevenNet path, str types for model arg by @YutackPark in #322
• Add version attribute by @thomasloux in #311
• Convert cell_to_cellpar from ase's numpy implementation to pytorch by @wendymak8 in #306
• Autobatch OOM handling by @chuin-wei in #337
• Allow Mace to be loaded from a model path by @orionarcher in #349
• NPTLangevinState inherits from MDState by @hn-yu in #299

📖 Documentation

• Add integrators in docs by @thomasloux in #290

🏷️ Type Hints

• Create py.typed by @arosen93 in #287

🧹 House-Keeping

• Remove unused imports orb and updates class type check by @thomasloux in #292
• Skip FairChem tests on forks due to HF secret by @CompRhys in #295

📦 Dependencies

• Loosen numpy dependency by @chuin-wei in #321

New Contributors

• @arosen93 made their first contribution in #287
• @nh-univie made their first contribution in #278
• @samanvya10 made their first contribution in #297
• @wendymak8 made their first contribution in #306
• @pragnya17 made their first contribution in #341
• @chuin-wei made their first contribution in #321
• @hn-yu made their first contribution in #299
• @Joaqland made their first contribution in #333