github materialsproject/pymatgen v2017.11.6

latest releases: v2024.5.1, v2024.4.13, v2024.4.12...
6 years ago
  • Better exception handling in EnumlibAdaptor and
    EnumerateStructureTransformation.
  • Allow bypassing of ewald calculation in EnumerateStructureTransformation.
  • get_symmetry_operations API convenience method for PointGroupAnalyzer.
  • New DiscretizeOccupanciesTransformation to help automate ordering of
    disordered structures.
  • Fix POTCAR check for POSCAR.
  • Minor updates to periodic table data.
  • Misc bug fixes.

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