diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 6dd0e293..d450f442 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -7,7 +7,7 @@ Include a summary of major changes in bullet points: ## Checklist -Work-in-progress pull requests are encouraged, but please enable the draft status on your PR. + Before a pull request can be merged, the following items must be checked: diff --git a/CHANGELOG.md b/CHANGELOG.md index 5142f977..9366a4a9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,10 +1,31 @@ -## v0.0.1 +## v0.2.0 -Initial release. +### Bug Fixes ๐Ÿ› +* 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 ๐Ÿ›  +* **[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 ๐Ÿ“– +* 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 -[contributors]: <> (CONTRIBUTOR SECTION) -[abhijeetgangan]: https://github.com/abhijeetgangan -[orionarcher]: https://github.com/orionarcher -[janosh]: https://github.com/janosh -[AdeeshKolluru]: https://github.com/AdeeshKolluru -[CompRhys]: https://github.com/CompRhys +### House-Keeping ๐Ÿงน +* 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 +* Tigthen graph-pes test bounds, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher + +## v0.1.0 + +Initial release.