Changelog¶

v0.4.2¶

Thank you to everyone who contributed to this release! This release includes important bug fixes and new features. @thomasloux, @orionarcher, @WillEngler, @RishikeshMagar, @nh-univie, @andrewrm98, @danielzuegner, and others made valuable contributions. 🚀

🎉 New Features¶

Add CSVR / V-Rescale thermostat and anisotropic C rescale barostat by @thomasloux in #326
Support for electrostatics by @orionarcher in #373
Add support for AMD GPUs (consumer/datacenter) by @amacbride in #347

🐛 Bug Fixes¶

Fix: add init_kwargs to ts.integrate by @danielzuegner in #360
Fix PBC extraction to CPU fairchem model by @nh-univie in #368
Handle tensor PBC input in FairChemV1Model by @WillEngler in #372
Fix Comments Issue#309 by @RishikeshMagar in #378
Fix fairchem-legacy tests by removing explicit Hugging Face login by @WillEngler in #369

🛠 Enhancements¶

Consolidate model and model_name args in FairchemModel by @orionarcher in #377

New Contributors¶

@amacbride made their first contribution in #347
@danielzuegner made their first contribution in #360
@RishikeshMagar made their first contribution in #378

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. 🚀

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: https://github.com/TorchSim/torch-sim/compare/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

Full Changelog: https://github.com/TorchSim/torch-sim/compare/v0.2.2…v0.3.0

v0.2.2¶

What’s Changed¶

💥 Breaking Changes¶

Remove higher level model imports by @CompRhys in https://github.com/TorchSim/torch-sim/pull/179

🛠 Enhancements¶

Add per atom energies and stresses for batched LJ by @abhijeetgangan in https://github.com/TorchSim/torch-sim/pull/144
throw error if autobatcher type is wrong by @orionarcher in https://github.com/TorchSim/torch-sim/pull/167

🐛 Bug Fixes¶

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

📖 Documentation¶

(tiny) add graph-pes to README by @jla-gardner in https://github.com/TorchSim/torch-sim/pull/149
Better module fig by @janosh in https://github.com/TorchSim/torch-sim/pull/168

🚀 Performance¶

More efficient Orb state_to_atoms_graph calculation by @AdeeshKolluru in https://github.com/TorchSim/torch-sim/pull/165

🚧 CI¶

Refactor test_math.py and test_transforms.py by @janosh in https://github.com/TorchSim/torch-sim/pull/151

🏥 Package Health¶

Try out hatchling for build vs setuptools by @CompRhys in https://github.com/TorchSim/torch-sim/pull/177

📦 Dependencies¶

Bump mace-torch to v0.3.12 by @janosh in https://github.com/TorchSim/torch-sim/pull/170
Update metatrain dependency by @Luthaf in https://github.com/TorchSim/torch-sim/pull/186

🏷️ Type Hints¶

Add torch_sim/typing.py by @janosh in https://github.com/TorchSim/torch-sim/pull/157

New Contributors¶

@Luthaf made their first contribution in https://github.com/TorchSim/torch-sim/pull/156
@YutackPark made their first contribution in https://github.com/TorchSim/torch-sim/pull/172
@curtischong made their first contribution in https://github.com/TorchSim/torch-sim/pull/185

Full Changelog: https://github.com/TorchSim/torch-sim/compare/v0.2.0…v0.2.1

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¶

Fix column->row cell vector mismatch in integrators by @CompRhys in #175
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

📖 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

🏷️ Type Hints¶

Add torch-sim/typing.py by @janosh in #157

📦 Dependencies¶

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

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: https://github.com/torchsim/torch-sim/compare/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, @frostedoyter @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 📖¶

Improved 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.