Recent Releases of mattersim
mattersim - v1.1.2
What's Changed
- feat: add taut option to commandline by @yanghan234 in https://github.com/microsoft/mattersim/pull/92
- Unpin
torch<2.5.0by @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<2.5.0by @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
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.1.2rc3
What's Changed
- feat: add taut option to commandline by @yanghan234 in https://github.com/microsoft/mattersim/pull/92
- Unpin
torch<2.5.0by @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
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.1.2rc2
What's Changed
- feat: add taut option to commandline by @yanghan234 in https://github.com/microsoft/mattersim/pull/92
- Unpin
torch<2.5.0by @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
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.1.2rc1
What's Changed
- feat: add taut option to commandline by @yanghan234 in https://github.com/microsoft/mattersim/pull/92
- Unpin
torch<2.5.0by @janosh in https://github.com/microsoft/mattersim/pull/89
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.1.1...v1.1.2rc1
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.1.1
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
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - 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.pyto 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: https://github.com/microsoft/mattersim/compare/v1.0.0...v1.1.0
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.1rc1
What's Changed
- fix: cutoff auto detect in calculate by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/62
- Remove emmet-core down-pin causing ecosystem clash by @janosh in https://github.com/microsoft/mattersim/pull/61
New Contributors
- @janosh made their first contribution in https://github.com/microsoft/mattersim/pull/61
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0...v1.0.1rc1
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - 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
Full Changelog: v1.0.0-rc1...v1.0.0
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc10
What's Changed
- doc: mention AQE in docs by @yanghan234 in https://github.com/microsoft/mattersim/pull/58
- fix: Potential load method by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/64
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc9...v1.0.0-rc10
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc9
What's Changed
- Only deploy pages on push and not pull request by @awvwgk in https://github.com/microsoft/mattersim/pull/47
- Export version information for setuptools_scm in git archives by @awvwgk in https://github.com/microsoft/mattersim/pull/46
- fix: non-pbc handle by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/50
- fix: cell dectection for zero lattice length by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/53
- refactor: change the location of checkpoints by @yanghan234 in https://github.com/microsoft/mattersim/pull/54
- ci: update build ci to incorporate multiple os and multiple python versions by @yanghan234 in https://github.com/microsoft/mattersim/pull/55
- ci: fix version label for sdist by @yanghan234 in https://github.com/microsoft/mattersim/pull/56
- doc: update Readme by @yanghan234 in https://github.com/microsoft/mattersim/pull/57
New Contributors
- @awvwgk made their first contribution in https://github.com/microsoft/mattersim/pull/47
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc8...v1.0.0-rc9
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc8
What's Changed
- doc: Update README.md by @yanghan234 in https://github.com/microsoft/mattersim/pull/45
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc7...v1.0.0-rc8
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc7
What's Changed
- ci: Update python-publish.yaml to build sdist by @yanghan234 in https://github.com/microsoft/mattersim/pull/43
- Update python-publish.yaml and not build sdist by @yanghan234 in https://github.com/microsoft/mattersim/pull/44
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc6...v1.0.0-rc7
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc6
What's Changed
- doc: update docs and fix bugs by @yanghan234 in https://github.com/microsoft/mattersim/pull/35
- refactor: update MatterSimCalculator and Potential by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/37
- doc: Update README.md by @yanghan234 in https://github.com/microsoft/mattersim/pull/38
- doc: add information on changing checkpoints by @yanghan234 in https://github.com/microsoft/mattersim/pull/39
- doc: Update README.md by @yanghan234 in https://github.com/microsoft/mattersim/pull/40
- doc: update documentations by @yanghan234 in https://github.com/microsoft/mattersim/pull/41
- doc: Update README.md by @yanghan234 in https://github.com/microsoft/mattersim/pull/42
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc5...v1.0.0-rc6
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc5
What's Changed
- doc: update documentation by @yanghan234 in https://github.com/microsoft/mattersim/pull/31
- doc: Update README.md by @yanghan234 in https://github.com/microsoft/mattersim/pull/32
- update picture by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/34
- ci: Create python-publish.yml by @yanghan234 in https://github.com/microsoft/mattersim/pull/33
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc4...v1.0.0-rc5
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc4
What's Changed
- fix: missing device argument for cpu by @yanghan234 in https://github.com/microsoft/mattersim/pull/30
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc3...v1.0.0-rc4
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc3
What's Changed
- Doc: update installation instruction by @yanghan234 in https://github.com/microsoft/mattersim/pull/27
- build: clean up environment.yaml and reorganize pyproject.toml by @yanghan234 in https://github.com/microsoft/mattersim/pull/28
- fix: restore DeepCalculator for compatibility by @yanghan234 in https://github.com/microsoft/mattersim/pull/29
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc2...v1.0.0-rc3
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0-rc2
What's Changed
- Refactor: Update the method to load checkpoints by @yanghan234 in https://github.com/microsoft/mattersim/pull/25
- clean calculator by @ZeroKnighting in https://github.com/microsoft/mattersim/pull/26
New Contributors
- @ZeroKnighting made their first contribution in https://github.com/microsoft/mattersim/pull/26
Full Changelog: https://github.com/microsoft/mattersim/compare/v1.0.0-rc1...v1.0.0-rc2
- Jupyter Notebook
Published by yanghan234 about 1 year ago
mattersim - v1.0.0 release candidate 1
What's Changed
Documentation
- Doc: Added readme by @yanghan234 in https://github.com/microsoft/mattersim/pull/4
- Doc: Add Documentation and github actions to deploy to github pages by @yanghan234 in https://github.com/microsoft/mattersim/pull/6
- Doc: add supporting docs by @yanghan234 in https://github.com/microsoft/mattersim/pull/11
- Doc: add mattersim logo to readme by @yanghan234 in https://github.com/microsoft/mattersim/pull/14
- Doc: update documentation and add mattersim logo by @yanghan234 in https://github.com/microsoft/mattersim/pull/15
- Doc: update docs and tutorial by @yanghan234 in https://github.com/microsoft/mattersim/pull/16
- Doc: add model card by @yanghan234 in https://github.com/microsoft/mattersim/pull/17
- Doc: Update install doc by @yanghan234 in https://github.com/microsoft/mattersim/pull/24
- Update README.md by @luzihen in https://github.com/microsoft/mattersim/pull/22
- Update README.md by @luzihen in https://github.com/microsoft/mattersim/pull/23
Continuous Integration
- CI: Add building and testing actions by @yanghan234 in https://github.com/microsoft/mattersim/pull/8
- CI: Create codeql.yml by @yanghan234 in https://github.com/microsoft/mattersim/pull/9
- update github workflows and update installation instruction in readme by @yanghan234 in https://github.com/microsoft/mattersim/pull/21
Features
- Feat: Copy the major codes of mattersim by @yanghan234 in https://github.com/microsoft/mattersim/pull/7
- Feat: add issue templates and modified docs by @yanghan234 in https://github.com/microsoft/mattersim/pull/20
- upload mattersim-v1.0.0-1M checkpoint by @yanghan234 in https://github.com/microsoft/mattersim/pull/18
Miscellaneous
- Adding Microsoft SECURITY.MD by @microsoft-github-policy-service in https://github.com/microsoft/mattersim/pull/2
- add misc files by @yanghan234 in https://github.com/microsoft/mattersim/pull/5
- Update dependency by @yanghan234 in https://github.com/microsoft/mattersim/pull/12
- Create CITATION.cff by @yanghan234 in https://github.com/microsoft/mattersim/pull/19
Dependency Updates
- Build(deps): Bump torch from 1.11.0 to 2.2.0 by @dependabot in https://github.com/microsoft/mattersim/pull/13
New Contributors
- @microsoft-github-policy-service made their first contribution in https://github.com/microsoft/mattersim/pull/2
- @yanghan234 made their first contribution in https://github.com/microsoft/mattersim/pull/4
- @dependabot made their first contribution in https://github.com/microsoft/mattersim/pull/13
- @luzihen made their first contribution in https://github.com/microsoft/mattersim/pull/22
Full Changelog: https://github.com/microsoft/mattersim/commits/v1.0.0
- Jupyter Notebook
Published by yanghan234 over 1 year ago