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@github-actions github-actions released this 04 Oct 01:12

This update adds pymatgen interfaces to ramannoodle. Through pymatgen, ramannoodle is now compatible with more DFT packages.

New features

  • io.pymatgen module for interacting with pymatgen Structure's, Trajectory's, etc. 4984f65
  • Added InterpolationModel.add_dof_from_pymatgen for building interpolation models from pymatgen objects. a6786f6
  • Added ARTModel.add_art_from_pymatgen for building ART models from pymatgen objects 4984f65
  • Added [pymatgen] install option group to enable pymatgen interfaces f3bd2b7

Improvements

  • Explicitly specified public API using __all__ in __init__.py files f3bd2b7
  • Reorganized scratch files written during testing f3bd2b7
  • Made submodules private where appropriate f3bd2b7

Documentation

  • Added a short pymatgen guide to the IO guide f3bd2b7
  • Improved doc structure to better reflect public API (using private submodules) c20fa41
  • Pymatgen lists ramannoodle as an external package materialsproject/pymatgen#4094