v1.1.2

What's Changed

• feat: add taut option to commandline by @yanghan234 in #92
• Unpin torch<2.5.0 by @janosh in #89
• ci: Update python-publish.yaml by @yanghan234 in #93
• ci: Update python-publish.yaml by @yanghan234 in #94

Full Changelog: v1.1.1...v1.1.2

What's Changed

• feat: add taut option to commandline by @yanghan234 in #92
• Unpin torch<2.5.0 by @janosh in #89
• ci: Update python-publish.yaml by @yanghan234 in #93
• ci: Update python-publish.yaml by @yanghan234 in #94

Full Changelog: v1.1.1...v1.1.2

v1.1.2rc3

What's Changed

• feat: add taut option to commandline by @yanghan234 in #92
• Unpin torch<2.5.0 by @janosh in #89
• ci: Update python-publish.yaml by @yanghan234 in #93
• ci: Update python-publish.yaml by @yanghan234 in #94

Full Changelog: v1.1.1...v1.1.2rc3

v1.1.2rc2

What's Changed

• feat: add taut option to commandline by @yanghan234 in #92
• Unpin torch<2.5.0 by @janosh in #89
• ci: Update python-publish.yaml by @yanghan234 in #93

Full Changelog: v1.1.1...v1.1.2rc2

v1.1.2rc1

What's Changed

• feat: add taut option to commandline by @yanghan234 in #92
• Unpin torch<2.5.0 by @janosh in #89

Full Changelog: v1.1.1...v1.1.2rc1

v1.1.1

What's Changed

• mlflow packaging script + compatibility changes by @bi-ran in #85
• pin mattersim dependency for mlflow by @bi-ran in #86
• Feat: Add option to turn off calculating phonon spectrum and phonon density of states by @mbagheri20 in #87
• Fix: make box smaller for no pbc structure by @anyangml in #84

New Contributors

• @bi-ran made their first contribution in #85
• @mbagheri20 made their first contribution in #87
• @anyangml made their first contribution in #84

Full Changelog: v1.1.0...v1.1.1

v1.1.0

What's Changed

New Features

• 🔥 Add finetune method for MatterSim by @brian-xue in #68 and @ZeroKnighting in #71
• 🔥 Add CLI scripts to quickly invoke calculations in commandline by @yanghan234 in #69
• 🔥 Add batch relaxation script by @ClaudioZeni in #73

Documentation

• Add finetune docs by @ZeroKnighting in #78
• Update finetune.rst by @yanghan234 in #80
• Add batch relax docs by by @ClaudioZeni in #75

Fixes

• Fix cutoff auto-detect in calculate by @ZeroKnighting in #62
• Fix finetune error with CPU device by @ZeroKnighting in #76
• Update phonon.py to save phonon eigenvectors by @yanghan234 in #77

Dependencies

• Update dependencies by @yanghan234 in #67
• Remove emmet-core down-pin causing ecosystem clash by @janosh in #61

Continuous Integration

• Update workflows by @yanghan234 in #72

Full Changelog: v1.0.0...v1.1.0

v1.0.1rc1

What's Changed

• fix: cutoff auto detect in calculate by @ZeroKnighting in #62
• Remove emmet-core down-pin causing ecosystem clash by @janosh in #61

New Contributors

• @janosh made their first contribution in #61

Full Changelog: v1.0.0...v1.0.1rc1

v1.0.0

What's Changed

Refactors

• Update the method to load checkpoints by @yanghan234 in #25
• Change the location of checkpoints by @yanghan234 in #54
• Update MatterSimCalculator and Potential by @ZeroKnighting in #37

Fixes

• Restore DeepCalculator for compatibility by @yanghan234 in #29
• Missing device argument for CPU by @yanghan234 in #30
• Non-PBC handle by @ZeroKnighting in #50
• Cell detection for zero lattice length by @ZeroKnighting in #53
• Potential load method by @ZeroKnighting in #64

Documentation

• Update installation instructions by @yanghan234 in #27
• Update documentation by @yanghan234 in #31
• Update README.md multiple times by @yanghan234 in #32, #38, #40, #42, #45
• Update docs and fix bugs by @yanghan234 in #35
• Add information on changing checkpoints by @yanghan234 in #39
• Mention AQE in docs by @yanghan234 in #58
• Update picture by @ZeroKnighting in #34

Build and CI

• Clean up environment.yaml and reorganize pyproject.toml by @yanghan234 in #28
• Create python-publish.yml by @yanghan234 in #33
• Update python-publish.yaml to build sdist by @yanghan234 in #43
• Update python-publish.yaml and not build sdist by @yanghan234 in #44
• Only deploy pages on push and not pull request by @awvwgk in #47
• Export version information for setuptools_scm in git archives by @awvwgk in #46
• Update build CI to incorporate multiple OS and multiple Python versions by @yanghan234 in #55
• Fix version label for sdist by @yanghan234 in #56

Cleanup

• Clean calculator by @ZeroKnighting in #26

New Contributors

• @ZeroKnighting made their first contribution in #26
• @awvwgk made their first contribution in #47

Full Changelog: v1.0.0-rc1...v1.0.0

v1.0.0-rc10

What's Changed

• doc: mention AQE in docs by @yanghan234 in #58
• fix: Potential load method by @ZeroKnighting in #64

Full Changelog: v1.0.0-rc9...v1.0.0-rc10

v1.0.0-rc9

What's Changed

• Only deploy pages on push and not pull request by @awvwgk in #47
• Export version information for setuptools_scm in git archives by @awvwgk in #46
• fix: non-pbc handle by @ZeroKnighting in #50
• fix: cell dectection for zero lattice length by @ZeroKnighting in #53
• refactor: change the location of checkpoints by @yanghan234 in #54
• ci: update build ci to incorporate multiple os and multiple python versions by @yanghan234 in #55
• ci: fix version label for sdist by @yanghan234 in #56
• doc: update Readme by @yanghan234 in #57

New Contributors

• @awvwgk made their first contribution in #47

Full Changelog: v1.0.0-rc8...v1.0.0-rc9