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v0.3.0

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@lllangWV lllangWV released this 08 Feb 18:51
· 77 commits to main since this release

0.3.0 (02-08-2025)

Bugs
  • None identified
New Features
  • Implemented heterogeneous graph encoder training infrastructure
  • Added PyTorch Geometric (PyG) infrastructure for graph machine learning
  • Included new periodic table values and coordination geometries to support advanced material analysis
  • Added new dataset initialization in the materials.datasets module to support the new MPNearHull functionality
Documentation
  • Updated _version.py and CHANGELOG.md due to new release
Maintenance
  • Streamlined dependency management in pyproject.toml
  • Improved initialization logic to handle dataset presence and downloading options
  • Updated .gitignore to exclude the /data/external directory, streamlining data management and ensuring that only relevant data directories are tracked
  • Added .gitattributes to track data
  • Added comprehensive tests for the new GraphBuilder functionality and updated existing tests to reflect changes in edge data structure