v0.4.0

Author: orionarcher

CHANGELOG.md

@@ -1,70 +1,111 @@
 <!-- markdownlint-disable -->
 # Changelog
 
+## 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](https://github.com/TorchSim/torch-sim/pull/211)
+* Big breaking API redesign by @janosh in [#264](https://github.com/TorchSim/torch-sim/pull/264)
+* Rename Flavors to more descriptive names by @orionarcher in [#282](https://github.com/TorchSim/torch-sim/pull/282)
+
+### 🎉 New Features
+* Enhancement: Heat Flux Function by @stefanbringuier in [#127](https://github.com/TorchSim/torch-sim/pull/127)
+
+### 🐛 Bug Fixes
+* Fix: orb squeeze provides incorrect shape for energy tensor by @thomasloux in [#257](https://github.com/TorchSim/torch-sim/pull/257)
+* Fix docs build by @WillEngler in [#271](https://github.com/TorchSim/torch-sim/pull/271)
+
+### 🛠 Enhancements
+* Fairchem legacy support by @CompRhys in [#270](https://github.com/TorchSim/torch-sim/pull/270)
+
+### 📖 Documentation
+* Update citation in README.md by @orionarcher in [#240](https://github.com/TorchSim/torch-sim/pull/240)
+* Add GOVERNANCE.md and remove Contributor's Certification checkbox and language by @WillEngler in [#272](https://github.com/TorchSim/torch-sim/pull/272)
+* Remove Contributor License Agreement (CLA) in favor of certification in contributing.md by @WillEngler in [#267](https://github.com/TorchSim/torch-sim/pull/267)
+* Small update to README and CHANGELOG by @orionarcher in [#283](https://github.com/TorchSim/torch-sim/pull/283)
+
+### 🏷️ Type Hints
+* mypy type math.py and test_math.py by @curtischong in [#242](https://github.com/TorchSim/torch-sim/pull/242)
+* Type test_io, neighbors, and transforms by @curtischong in [#243](https://github.com/TorchSim/torch-sim/pull/243)
+* Type trajectory by @curtischong in [#244](https://github.com/TorchSim/torch-sim/pull/244)
+
+### 🧹 House-Keeping
+* MAINT: update pins in MACE phonons example. Remove misleading ty from PR template by @CompRhys in [#239](https://github.com/TorchSim/torch-sim/pull/239)
+
+## New Contributors
+* @thomasloux made their first contribution in [#257](https://github.com/TorchSim/torch-sim/pull/257)
+* @WillEngler made their first contribution in [#267](https://github.com/TorchSim/torch-sim/pull/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](https://github.com/Radical-AI/torch-sim/pull/228)
-* Improve typing of `ModelInterface` by @curtischong, @CompRhys in [#215](https://github.com/Radical-AI/torch-sim/pull/215)
-* Make `system_idx` non-optional in `SimState` by @curtischong in [#231](https://github.com/Radical-AI/torch-sim/pull/231)
-* Add new states when the `max_memory_scaler` is updated by @kianpu34593 in [#222](https://github.com/Radical-AI/torch-sim/pull/222)
-* Rename `batch` to `system` by @curtischong in [#217](https://github.com/Radical-AI/torch-sim/pull/217), [#233](https://github.com/Radical-AI/torch-sim/pull/233)
+* Define attribute scopes in `SimStates` by @curtischong, @CompRhys, @orionarcher in [#228](https://github.com/TorchSim/torch-sim/pull/228)
+* Improve typing of `ModelInterface` by @curtischong, @CompRhys in [#215](https://github.com/TorchSim/torch-sim/pull/215)
+* Make `system_idx` non-optional in `SimState` by @curtischong in [#231](https://github.com/TorchSim/torch-sim/pull/231)
+* Add new states when the `max_memory_scaler` is updated by @kianpu34593 in [#222](https://github.com/TorchSim/torch-sim/pull/222)
+* Rename `batch` to `system` by @curtischong in [#217](https://github.com/TorchSim/torch-sim/pull/217), [#233](https://github.com/TorchSim/torch-sim/pull/233)
 
 ### 🐛 Bug Fixes
-* Initial fix for concatenation of states in `InFlightAutoBatcher` by @t-reents in [#219](https://github.com/Radical-AI/torch-sim/pull/219)
-* Finish fix for `SimState` concatenation by @t-reents and @curtischong in [#232](https://github.com/Radical-AI/torch-sim/pull/232)
-* Fix broken code block in low-level tutorial by @CompRhys in [#226](https://github.com/Radical-AI/torch-sim/pull/226)
-* Update metatomic checkpoint to fix tests by @curtischong in [#223](https://github.com/Radical-AI/torch-sim/pull/223)
-* Fix memory scaling in `determine_max_batch_size` by @t-reents, @janosh in [#212](https://github.com/Radical-AI/torch-sim/pull/212)
+* Initial fix for concatenation of states in `InFlightAutoBatcher` by @t-reents in [#219](https://github.com/TorchSim/torch-sim/pull/219)
+* Finish fix for `SimState` concatenation by @t-reents and @curtischong in [#232](https://github.com/TorchSim/torch-sim/pull/232)
+* Fix broken code block in low-level tutorial by @CompRhys in [#226](https://github.com/TorchSim/torch-sim/pull/226)
+* Update metatomic checkpoint to fix tests by @curtischong in [#223](https://github.com/TorchSim/torch-sim/pull/223)
+* Fix memory scaling in `determine_max_batch_size` by @t-reents, @janosh in [#212](https://github.com/TorchSim/torch-sim/pull/212)
 
 ### 📖 Documentation
-* Update README plot with more models by @orionarcher in [#236](https://github.com/Radical-AI/torch-sim/pull/236), [#237](https://github.com/Radical-AI/torch-sim/pull/237)
-* Update `citation.cff` by @CompRhys in [#225](https://github.com/Radical-AI/torch-sim/pull/225)
+* Update README plot with more models by @orionarcher in [#236](https://github.com/TorchSim/torch-sim/pull/236), [#237](https://github.com/TorchSim/torch-sim/pull/237)
+* Update `citation.cff` by @CompRhys in [#225](https://github.com/TorchSim/torch-sim/pull/225)
 
-**Full Changelog**: https://github.com/Radical-AI/torch-sim/compare/v0.2.2...v0.3.0
+**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/Radical-AI/torch-sim/pull/179
+* 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/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
+* 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/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
-* 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/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/Radical-AI/torch-sim/pull/149
-* Better module fig by @janosh in https://github.com/Radical-AI/torch-sim/pull/168
+* (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/Radical-AI/torch-sim/pull/165
+* 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/Radical-AI/torch-sim/pull/151
+* 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/Radical-AI/torch-sim/pull/177
+* 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/Radical-AI/torch-sim/pull/170
-* Update metatrain dependency by @Luthaf in https://github.com/Radical-AI/torch-sim/pull/186
+* 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/Radical-AI/torch-sim/pull/157
+* 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/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
+* @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/Radical-AI/torch-sim/compare/v0.2.0...v0.2.1
+**Full Changelog**: https://github.com/TorchSim/torch-sim/compare/v0.2.0...v0.2.1
 
 ## v0.2.1
 

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "torch-sim-atomistic"
-version = "0.3.0"
+version = "0.4.0"
 description = "A pytorch toolkit for calculating material properties using MLIPs"
 authors = [
     { name = "Abhijeet Gangan", email = "[email protected]" },