From 940ce34b557ea56d5c6ba5b763b7acb21608bc99 Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 14 Apr 2025 11:54:45 -0700 Subject: [PATCH 1/5] update changelog for v0.2.0 --- CHANGELOG.md | 35 ++++++++++++++++++++++++++++++++++- 1 file changed, 34 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 5142f977b..952ce67e7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,4 +1,32 @@ -## v0.0.1 +## v0.2.0 + +### Bug Fixes ๐Ÿ› +* Fix integrate reporting kwarg to arg error, issue https://github.com/Radical-AI/torch-sim/issues/113 (raised by @hn-yu) +* Allow runners to take large initial batches, issue https://github.com/Radical-AI/torch-sim/issues/128 (raised by @YutackPark) +* Add Fairchem model support for PBC, issue https://github.com/Radical-AI/torch-sim/issues/111 (raised by @ryanliu30) + +### Enhancements ๐Ÿ›  +* **[breaking]** Rename `HotSwappingAutobatcher` to `InFlightAutobatcher` and `ChunkingAutoBatcher` to `BinningAutoBatcher`, PR https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher +* Support for Orbv3, PR#140, @AdeeshKolluru +* Support metatensor models, PR https://github.com/Radical-AI/torch-sim/pull/141, @frostedoyter @Luthaf +* Support for graph-pes models, PR https://github.com/Radical-AI/torch-sim/pull/118 @jla-gardner and @orionarcher +* Support MatterSim and fix ASE cell convention issues, PR https://github.com/Radical-AI/torch-sim/pull/112 +* Implement positions only FIRE optimization, PR https://github.com/Radical-AI/torch-sim/pull/139 @abhijeetgangan +* Allow different temperatures in batches, PR https://github.com/Radical-AI/torch-sim/pull/123 +* FairChem model updates: PBC handling, test on OMat24 pre-trained model, PR https://github.com/Radical-AI/torch-sim/pull/126 @AdeeshKolluru and @CompRhys +* FairChem model from_data_list support, PR https://github.com/Radical-AI/torch-sim/pull/138 @ryanliu30 +* NewCorrelation function module, PR https://github.com/Radical-AI/torch-sim/pull/115 @stefanbringuier + +### Documentation ๐Ÿ“– +* Improved model documentation, PR https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher +* Reduced test flakiness, PR https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher +* Plot of TorchSim module graph in docs, PR https://github.com/Radical-AI/torch-sim/pull/132 @janosh + +### House-Keeping ๐Ÿงน +* Only install HF for fairchem tests, PR https://github.com/Radical-AI/torch-sim/pull/134 @CompRhys +* Don't download MBD in CI, PR https://github.com/Radical-AI/torch-sim/pull/135 @orionarcher + +## v0.1.0 Initial release. @@ -8,3 +36,8 @@ Initial release. [janosh]: https://github.com/janosh [AdeeshKolluru]: https://github.com/AdeeshKolluru [CompRhys]: https://github.com/CompRhys +[jla-gardner]: https://github.com/jla-gardner +[stefanbringuier]: https://github.com/stefanbringuier +[frostedoyter]: https://github.com/frostedoyter +[Luthaf]: https://github.com/Luthaf +[ryanliu30]: https://github.com/ryanliu30 From 3445d8d20db5c2d671244241b0ab4f7dec6b28c7 Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 14 Apr 2025 11:56:03 -0700 Subject: [PATCH 2/5] minor modification for PR template --- .github/PULL_REQUEST_TEMPLATE.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 6dd0e293e..d450f442c 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: From 35fcba4a119eb0184843350607f06b3aa7578a8a Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 14 Apr 2025 11:59:21 -0700 Subject: [PATCH 3/5] formatting fixes --- CHANGELOG.md | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 952ce67e7..993c48446 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,30 +1,30 @@ ## v0.2.0 ### Bug Fixes ๐Ÿ› -* Fix integrate reporting kwarg to arg error, issue https://github.com/Radical-AI/torch-sim/issues/113 (raised by @hn-yu) -* Allow runners to take large initial batches, issue https://github.com/Radical-AI/torch-sim/issues/128 (raised by @YutackPark) -* Add Fairchem model support for PBC, issue https://github.com/Radical-AI/torch-sim/issues/111 (raised by @ryanliu30) +* 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`, PR https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher -* Support for Orbv3, PR#140, @AdeeshKolluru -* Support metatensor models, PR https://github.com/Radical-AI/torch-sim/pull/141, @frostedoyter @Luthaf -* Support for graph-pes models, PR https://github.com/Radical-AI/torch-sim/pull/118 @jla-gardner and @orionarcher -* Support MatterSim and fix ASE cell convention issues, PR https://github.com/Radical-AI/torch-sim/pull/112 -* Implement positions only FIRE optimization, PR https://github.com/Radical-AI/torch-sim/pull/139 @abhijeetgangan -* Allow different temperatures in batches, PR https://github.com/Radical-AI/torch-sim/pull/123 -* FairChem model updates: PBC handling, test on OMat24 pre-trained model, PR https://github.com/Radical-AI/torch-sim/pull/126 @AdeeshKolluru and @CompRhys -* FairChem model from_data_list support, PR https://github.com/Radical-AI/torch-sim/pull/138 @ryanliu30 -* NewCorrelation function module, PR https://github.com/Radical-AI/torch-sim/pull/115 @stefanbringuier +* **[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 @Comhys +* 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“– -* Improved model documentation, PR https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher -* Reduced test flakiness, PR https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher -* Plot of TorchSim module graph in docs, PR https://github.com/Radical-AI/torch-sim/pull/132 @janosh +* Imoved model documentation, https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher +* Reduced test flakiness, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher +* Plot of TorchSim module graph in docs, https://github.com/Radical-AI/torch-sim/pull/132 @janosh ### House-Keeping ๐Ÿงน -* Only install HF for fairchem tests, PR https://github.com/Radical-AI/torch-sim/pull/134 @CompRhys -* Don't download MBD in CI, PR https://github.com/Radical-AI/torch-sim/pull/135 @orionarcher +* Only install HF for fairchem tests, https://github.com/Radical-AI/torch-sim/pull/134 @Comhys +* Don't download MBD in CI, https://github.com/Radical-AI/torch-sim/pull/135 @orionarcher ## v0.1.0 @@ -35,7 +35,7 @@ Initial release. [orionarcher]: https://github.com/orionarcher [janosh]: https://github.com/janosh [AdeeshKolluru]: https://github.com/AdeeshKolluru -[CompRhys]: https://github.com/CompRhys +[Comhys]: https://github.com/Comhys [jla-gardner]: https://github.com/jla-gardner [stefanbringuier]: https://github.com/stefanbringuier [frostedoyter]: https://github.com/frostedoyter From 04490c47633e9293386a8de343c6f0872ba82efa Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 14 Apr 2025 12:01:32 -0700 Subject: [PATCH 4/5] formatting and typos --- CHANGELOG.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 993c48446..52b14bbfd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,7 +10,7 @@ * 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 @Comhys +* 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 @@ -19,12 +19,12 @@ ### Documentation ๐Ÿ“– * Imoved model documentation, https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher -* Reduced test flakiness, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher * Plot of TorchSim module graph in docs, https://github.com/Radical-AI/torch-sim/pull/132 @janosh ### House-Keeping ๐Ÿงน -* Only install HF for fairchem tests, https://github.com/Radical-AI/torch-sim/pull/134 @Comhys +* 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 From 179172c3aab4862842e7e1d23de906a89bfc2309 Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 14 Apr 2025 12:01:48 -0700 Subject: [PATCH 5/5] remove contributors bc they aren't linked --- CHANGELOG.md | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 52b14bbfd..9366a4a96 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -29,15 +29,3 @@ ## v0.1.0 Initial release. - -[contributors]: <> (CONTRIBUTOR SECTION) -[abhijeetgangan]: https://github.com/abhijeetgangan -[orionarcher]: https://github.com/orionarcher -[janosh]: https://github.com/janosh -[AdeeshKolluru]: https://github.com/AdeeshKolluru -[Comhys]: https://github.com/Comhys -[jla-gardner]: https://github.com/jla-gardner -[stefanbringuier]: https://github.com/stefanbringuier -[frostedoyter]: https://github.com/frostedoyter -[Luthaf]: https://github.com/Luthaf -[ryanliu30]: https://github.com/ryanliu30