Mattersim

What's Changed
* feat: add taut option to commandline by yanghan234 in https://github.com/microsoft/mattersim/pull/92
* Unpin `torch<2.5.0` by janosh in https://github.com/microsoft/mattersim/pull/89
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/93
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/94


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2

What's Changed
* feat: add taut option to commandline by yanghan234 in https://github.com/microsoft/mattersim/pull/92
* Unpin `torch<2.5.0` by janosh in https://github.com/microsoft/mattersim/pull/89
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/93
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/94


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2

What's Changed
* feat: add taut option to commandline by yanghan234 in https://github.com/microsoft/mattersim/pull/92
* Unpin `torch<2.5.0` by janosh in https://github.com/microsoft/mattersim/pull/89
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/93
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/94


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2rc3

What's Changed
* feat: add taut option to commandline by yanghan234 in https://github.com/microsoft/mattersim/pull/92
* Unpin `torch<2.5.0` by janosh in https://github.com/microsoft/mattersim/pull/89
* ci: Update python-publish.yaml by yanghan234 in https://github.com/microsoft/mattersim/pull/93


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2rc2

What's Changed
* feat: add taut option to commandline by yanghan234 in https://github.com/microsoft/mattersim/pull/92
* Unpin `torch<2.5.0` by janosh in https://github.com/microsoft/mattersim/pull/89


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2rc1

What's Changed
* mlflow packaging script + compatibility changes by bi-ran in https://github.com/microsoft/mattersim/pull/85
* pin mattersim dependency for mlflow by bi-ran in https://github.com/microsoft/mattersim/pull/86
* Feat: Add option to turn off calculating phonon spectrum and phonon density of states by mbagheri20 in https://github.com/microsoft/mattersim/pull/87
* Fix: make box smaller for no pbc structure by anyangml in https://github.com/microsoft/mattersim/pull/84

New Contributors
* bi-ran made their first contribution in https://github.com/microsoft/mattersim/pull/85
* mbagheri20 made their first contribution in https://github.com/microsoft/mattersim/pull/87
* anyangml made their first contribution in https://github.com/microsoft/mattersim/pull/84

**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.1.0...v1.1.1

What's Changed

New Features
- 🔥 **Add finetune method for MatterSim** by [brian-xue](https://github.com/brian-xue) in [#68](https://github.com/microsoft/mattersim/pull/68) and [ZeroKnighting](https://github.com/ZeroKnighting) in [#71](https://github.com/microsoft/mattersim/pull/71)
- 🔥 **Add CLI scripts to quickly invoke calculations in commandline** by [yanghan234](https://github.com/yanghan234) in [#69](https://github.com/microsoft/mattersim/pull/69)
- 🔥 **Add batch relaxation script** by [ClaudioZeni](https://github.com/ClaudioZeni) in [#73](https://github.com/microsoft/mattersim/pull/73)

Documentation
- Add finetune docs by [ZeroKnighting](https://github.com/ZeroKnighting) in [#78](https://github.com/microsoft/mattersim/pull/78)
- Update finetune.rst by [yanghan234](https://github.com/yanghan234) in [#80](https://github.com/microsoft/mattersim/pull/80)
- Add batch relax docs by by [ClaudioZeni](https://github.com/ClaudioZeni) in [#75](https://github.com/microsoft/mattersim/pull/75)

Fixes
- Fix cutoff auto-detect in calculate by [ZeroKnighting](https://github.com/ZeroKnighting) in [#62](https://github.com/microsoft/mattersim/pull/62)
- Fix finetune error with CPU device by [ZeroKnighting](https://github.com/ZeroKnighting) in [#76](https://github.com/microsoft/mattersim/pull/76)
- Update `phonon.py` to save phonon eigenvectors by [yanghan234](https://github.com/yanghan234) in [#77](https://github.com/microsoft/mattersim/pull/77)

Dependencies
- Update dependencies by [yanghan234](https://github.com/yanghan234) in [#67](https://github.com/microsoft/mattersim/pull/67)
- Remove emmet-core down-pin causing ecosystem clash by [janosh](https://github.com/janosh) in [#61](https://github.com/microsoft/mattersim/pull/61)

Continuous Integration
- Update workflows by [yanghan234](https://github.com/yanghan234) in [#72](https://github.com/microsoft/mattersim/pull/72)


**Full Changelog**: https://github.com/microsoft/mattersim/compare/v1.0.0...v1.1.0