Changelog¶

Unreleased¶

🎉 New Features¶

Constraints support for molecular dynamics and optimization by @thomasloux in #294
- Added FixAtoms constraint to fix specific atoms in place
- Added FixCom constraint to prevent center of mass drift
- Constraints automatically adjust degrees of freedom for accurate temperature calculations
- Full support across all integrators (NVE, NVT, NPT) and optimizers (FIRE, Gradient Descent)
- Constraints preserved during state manipulation (slicing, splitting, concatenation)

v0.5.0¶

This release focuses on improving batch processing capabilities across TorchSim. The neighbor list module has been completely refactored to support batched calculations with multiple backend implementations, elastic tensor calculations now leverage batched operations for improved performance, and a bug fix ensures Monte Carlo swaps work correctly with ragged (different-sized) systems.

🎉 New Features¶

Refactor neighbor list module with batched support and multiple backends by @abhijeetgangan in #348
- New unified torchsim_nl function with automatic backend selection
- Multiple implementations: Alchemiops (NVIDIA CUDA), Vesin, torch_nl, and pure PyTorch fallback
- Support for both single-system and batched (multi-system) calculations
- Automatic selection of best available implementation based on installed packages

🛠 Enhancements¶

Batch elastic operations by @orionarcher in #384
- calculate_elastic_tensor now uses ts.static runner for batched calculations
- Added autobatcher parameter for memory-efficient processing of deformations
- Added pbar parameter for progress bar support

🐛 Bug Fixes¶

Fix Monte Carlo swap for ragged systems by @curtischong in #380
- Fixed generate_swaps calculation of system start indices for systems with different atom counts

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.