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)

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

Imoved 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

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

Initial release.