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

v0.4.0

Thank you to everyone who contributed to this release! This release includes significant API improvements and breaking changes. @janosh led a major API redesign to improve usability. @stefanbringuier added heat flux calculations. @curtischong continued improving type safety across the codebase. @CompRhys, @orionarcher, @WillEngler, and @thomasloux all made valuable contributions. 🚀

Note: This PR makes fairly significant changes to the TorchSim API. Namely, integrators and optimizers no longer return a tuple of init and step functions. Instead these are defined separately and dynamically linked through a registry. In the high level API, you now select the integrator or optimizer by selecting a valid tag from this registry.

What's Changed

💥 Breaking Changes

• Fairchem v2 support by @janosh, @CompRhys, @abhijeetgangan, @orionarcher in #211
• Big breaking API redesign by @janosh in #264
• Rename Flavors to more descriptive names by @orionarcher in #282

🎉 New Features

• Enhancement: Heat Flux Function by @stefanbringuier in #127

🐛 Bug Fixes

• Fix: orb squeeze provides incorrect shape for energy tensor by @thomasloux in #257
• Fix docs build by @WillEngler in #271

🛠 Enhancements

• Fairchem legacy support by @CompRhys in #270

📖 Documentation

• Update citation in README.md by @orionarcher in #240
• Add GOVERNANCE.md and remove Contributor's Certification checkbox and language by @WillEngler in #272
• Remove Contributor License Agreement (CLA) in favor of certification in contributing.md by @WillEngler in #267
• Small update to README and CHANGELOG by @orionarcher in #283

🏷️ Type Hints

• mypy type math.py and test_math.py by @curtischong in #242
• Type test_io, neighbors, and transforms by @curtischong in #243
• Type trajectory by @curtischong in #244

🧹 House-Keeping

• MAINT: update pins in MACE phonons example. Remove misleading ty from PR template by @CompRhys in #239

New Contributors

• @thomasloux made their first contribution in #257
• @WillEngler made their first contribution in #267

Full Changelog: v0.3.0...v0.4.0

v0.3.0

Thank you to everyone who contributed to this release! @t-reents, @curtischong, and @CompRhys did great work squashing an issue with SimState concatenation. @curtischong continued his crusade to type and improve the TorchSim API. @orionarcher, @kianpu34593, and @janosh all made contributions that continue to improve package quality and usability. 🚀

What's Changed

🛠 Enhancements

• Define attribute scopes in SimStates by @curtischong, @CompRhys, @orionarcher in #228
• Improve typing of ModelInterface by @curtischong, @CompRhys in #215
• Make system_idx non-optional in SimState by @curtischong in #231
• Add new states when the max_memory_scaler is updated by @kianpu34593 in #222
• Rename batch to system by @curtischong in #217, #233

🐛 Bug Fixes

• Initial fix for concatenation of states in InFlightAutoBatcher by @t-reents in #219
• Finish fix for SimState concatenation by @t-reents and @curtischong in #232
• Fix broken code block in low-level tutorial by @CompRhys in #226
• Update metatomic checkpoint to fix tests by @curtischong in #223
• Fix memory scaling in determine_max_batch_size by @t-reents, @janosh in #212

📖 Documentation

• Update README plot with more models by @orionarcher in #236, #237
• Update citation.cff by @CompRhys in #225

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Full Changelog: v0.2.2...v0.3.0

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

v0.2.1

What's Changed

💥 Breaking Changes

• Remove higher level model imports by @CompRhys in #179

🛠 Enhancements

• Add per atom energies and stresses for batched LJ by @abhijeetgangan in #144
• throw error if autobatcher type is wrong by @orionarcher in #167

🐛 Bug Fixes

• Mattersim fix tensors on wrong device (CPU->GPU) by @orionarcher in #154
• fix npt_langevin by @jla-gardner in #153
• Make sure to move data to CPU before calling vesin by @Luthaf in #156
• Fix virial calculations in optimizers and integrators by @janosh in #163
• Pad memory estimation by @orionarcher in #160
• Refactor sevennet model by @YutackPark in #172
• io optional dependencies in pyproject.toml by @curtischong in #185
• Fix column->row cell vector mismatch in integrators by @CompRhys in #175

📖 Documentation

• (tiny) add graph-pes to README by @jla-gardner in #149
• Better module fig by @janosh in #168

🚀 Performance

• More efficient Orb state_to_atoms_graph calculation by @AdeeshKolluru in #165

🚧 CI

• Refactor test_math.py and test_transforms.py by @janosh in #151

🏥 Package Health

• Try out hatchling for build vs setuptools by @CompRhys in #177

📦 Dependencies

• Bump mace-torch to v0.3.12 by @janosh in #170
• Update metatrain dependency by @Luthaf in #186

🏷️ Type Hints

• Add torch_sim/typing.py by @janosh in #157

New Contributors

• @Luthaf made their first contribution in #156
• @YutackPark made their first contribution in #172
• @curtischong made their first contribution in #185

Full Changelog: v0.2.0...v0.2.1

v0.2.0

Bug Fixes 🐛

• Fix integrate reporting kwarg to arg error, #113 (raised by @hn-yu)
• Allow runners to take large initial batches, #128 (raised by @YutackPark)
• Add Fairchem model support for PBC, #111 (raised by @ryanliu30)

Enhancements 🛠

• [breaking] Rename HotSwappingAutobatcher to InFlightAutobatcher and ChunkingAutoBatcher to BinningAutoBatcher, #143 @orionarcher
• Support for Orbv3, #140, @AdeeshKolluru
• Support metatensor models, #141, @frostedoyster @Luthaf
• Support for graph-pes models, #118 @jla-gardner
• Support MatterSim and fix ASE cell convention issues, #112 @CompRhys
• Implement positions only FIRE optimization, #139 @abhijeetgangan
• Allow different temperatures in batches, #123 @orionarcher
• FairChem model updates: PBC handling, test on OMat24 e-trained model, #126 @AdeeshKolluru
• FairChem model from_data_list support, #138 @ryanliu30
• New correlation function module, #115 @stefanbringuier

Documentation 📖

• Imoved model documentation, #121 @orionarcher
• Plot of TorchSim module graph in docs, #132 @janosh

House-Keeping 🧹

• Only install HF for fairchem tests, #134 @CompRhys
• Don't download MBD in CI, #135 @orionarcher
• Tighten graph-pes test bounds, #143 @orionarcher

v0.1.0

Initial release introducing torch-sim, a next-generation open-source atomistic simulation engine for the MLIP era.