v0.2.1

2025-05-01

What’s Changed

💥 Breaking Changes

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

🛠 Enhancements

  • Add per atom energies and stresses for batched LJ by @abhijeetgangan in https://github.com/Radical-AI/torch-sim/pull/144

  • throw error if autobatcher type is wrong by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/167

🐛 Bug Fixes

  • Fix column->row cell vector mismatch in integrators by @CompRhys in https://github.com/Radical-AI/torch-sim/pull/175

  • Mattersim fix tensors on wrong device (CPU->GPU) by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/154

  • fix npt_langevin by @jla-gardner in https://github.com/Radical-AI/torch-sim/pull/153

  • Make sure to move data to CPU before calling vesin by @Luthaf in https://github.com/Radical-AI/torch-sim/pull/156

  • Fix virial calculations in optimizers and integrators by @janosh in https://github.com/Radical-AI/torch-sim/pull/163

  • Pad memory estimation by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/160

  • Refactor sevennet model by @YutackPark in https://github.com/Radical-AI/torch-sim/pull/172

  • io optional dependencies in pyproject.toml by @curtischong in https://github.com/Radical-AI/torch-sim/pull/185

📖 Documentation

  • (tiny) add graph-pes to README by @jla-gardner in https://github.com/Radical-AI/torch-sim/pull/149

  • Better module fig by @janosh in https://github.com/Radical-AI/torch-sim/pull/168

🚀 Performance

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

🚧 CI

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

🏥 Package Health

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

🏷️ Type Hints

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

📦 Dependencies

  • Bump mace-torch to v0.3.12 by @janosh in https://github.com/Radical-AI/torch-sim/pull/170

  • Update metatrain dependency by @Luthaf in https://github.com/Radical-AI/torch-sim/pull/186

New Contributors

  • @Luthaf made their first contribution in https://github.com/Radical-AI/torch-sim/pull/156

  • @YutackPark made their first contribution in https://github.com/Radical-AI/torch-sim/pull/172

  • @curtischong made their first contribution in https://github.com/Radical-AI/torch-sim/pull/185

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

v0.2.0

Bug Fixes 🐛

  • Fix integrate reporting kwarg to arg error, https://github.com/Radical-AI/torch-sim/issues/113 (raised by @hn-yu)

  • Allow runners to take large initial batches, https://github.com/Radical-AI/torch-sim/issues/128 (raised by @YutackPark)

  • Add Fairchem model support for PBC, https://github.com/Radical-AI/torch-sim/issues/111 (raised by @ryanliu30)

Enhancements 🛠

  • breaking Rename HotSwappingAutobatcher to InFlightAutobatcher and ChunkingAutoBatcher to BinningAutoBatcher, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher

  • Support for Orbv3, https://github.com/Radical-AI/torch-sim/pull/140, @AdeeshKolluru

  • Support metatensor models, https://github.com/Radical-AI/torch-sim/pull/141, @frostedoyter @Luthaf

  • Support for graph-pes models, https://github.com/Radical-AI/torch-sim/pull/118 @jla-gardner

  • Support MatterSim and fix ASE cell convention issues, https://github.com/Radical-AI/torch-sim/pull/112 @CompRhys

  • Implement positions only FIRE optimization, https://github.com/Radical-AI/torch-sim/pull/139 @abhijeetgangan

  • Allow different temperatures in batches, https://github.com/Radical-AI/torch-sim/pull/123 @orionarcher

  • FairChem model updates: PBC handling, test on OMat24 e-trained model, https://github.com/Radical-AI/torch-sim/pull/126 @AdeeshKolluru

  • FairChem model from_data_list support, https://github.com/Radical-AI/torch-sim/pull/138 @ryanliu30

  • New correlation function module, https://github.com/Radical-AI/torch-sim/pull/115 @stefanbringuier

Documentation 📖

  • Improved model documentation, https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher

  • Plot of TorchSim module graph in docs, https://github.com/Radical-AI/torch-sim/pull/132 @janosh

House-Keeping 🧹

  • Only install HF for fairchem tests, https://github.com/Radical-AI/torch-sim/pull/134 @CompRhys

  • Don’t download MBD in CI, https://github.com/Radical-AI/torch-sim/pull/135 @orionarcher

  • Tighten graph-pes test bounds, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher

v0.1.0

Initial release.