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Published April 2, 2025 | Version v3.1.0

WMD-group/SMACT: v3.1.0

  • 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

๐ŸŽ‰ 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

๐Ÿ›  Enhancements

  • Updated oxidation.py and its tests by @KingaMas in https://github.com/WMD-group/SMACT/pull/366

๐Ÿ“– 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

๐Ÿงน 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

๐Ÿคทโ€โ™‚๏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)

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Additional details

Related works

Is supplement to
Software: https://github.com/WMD-group/SMACT/tree/v3.1.0 (URL)

Software