Published April 2, 2025
| Version v3.1.0
Software
Open
WMD-group/SMACT: v3.1.0
Authors/Creators
- 1. @materialsnexus
- 2. Imperial College London
- 3. @WMD-group
- 4. STFC
- 5. @ImperialCollegeLondon & @WMD-group
- 6. Yonsei
- 7. University of Bath
- 8. Electronic Structure Heavy Industries
- 9. TeeMee Ltd
- 10. The George Washington University
- 11. @MicrosoftResearch
- 12. @Radical-AI
Description
<!-- Release notes generated using configuration in .github/release.yml at master -->
What's Changed
๐ New Features
- SMACT Metallicity Handling Enhancements by @ryannduma in https://github.com/WMD-group/SMACT/pull/367
- Changes to the smact_validity function to allow for early short-circuiting resolving issue #378 by @ryannduma in https://github.com/WMD-group/SMACT/pull/379
- Merge develop into master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/392
๐ Enhancements
- Updated oxidation.py and its tests by @KingaMas in https://github.com/WMD-group/SMACT/pull/366
๐ Documentation
- Add a Changelog to the Documentation by @AntObi in https://github.com/WMD-group/SMACT/pull/364
- Chore/remove data in docs tutorials by @AntObi in https://github.com/WMD-group/SMACT/pull/383
๐งน House-Keeping
- Drop setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/363
- Fix the MP URL to ensure tests run by @AntObi in https://github.com/WMD-group/SMACT/pull/365
- Feat/add python 3.13 support by @AntObi in https://github.com/WMD-group/SMACT/pull/384
๐คทโโ๏ธ Other Changes
- Sync Develop Branch with Master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/362
- [WIP] Update continuous integration and contributing guide by @AntObi in https://github.com/WMD-group/SMACT/pull/368
- fix: correct function call for d block element count by @AntObi in https://github.com/WMD-group/SMACT/pull/371
- Updating tutorials by @KingaMas in https://github.com/WMD-group/SMACT/pull/381
- Updating tutorials by @KingaMas in https://github.com/WMD-group/SMACT/pull/382
- Remove redundant pre-commit qa in Actions by @AntObi in https://github.com/WMD-group/SMACT/pull/385
- Added 'main' to 'commonality' parameter in the 'filter' function by @KingaMas in https://github.com/WMD-group/SMACT/pull/386
- Update dependabot.yml by @AntObi in https://github.com/WMD-group/SMACT/pull/391
- Feat/more uv changes by @AntObi in https://github.com/WMD-group/SMACT/pull/393
- Update version numbers by @AntObi in https://github.com/WMD-group/SMACT/pull/394
New Contributors
- @pre-commit-ci made their first contribution in https://github.com/WMD-group/SMACT/pull/369
Full Changelog: https://github.com/WMD-group/SMACT/compare/v3.0.2...v3.1.0
Files
WMD-group/SMACT-v3.1.0.zip
Files
(13.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c3b9d3487d22820cef7e05bab500dabf
|
13.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/WMD-group/SMACT/tree/v3.1.0 (URL)
Software
- Repository URL
- https://github.com/WMD-group/SMACT