github materialsproject/pymatgen v2022.0.8

latest releases: v2024.9.17.1, v2024.9.17, v2024.9.10...
3 years ago
  • PR #2130 @rkingsbury ensures that energy corrections applied to each anion
    have unique names (e.g., N vs. Cl vs. Br).
  • PR #2133 @rkingsbury adds support for custom vdW radii to QCInput and
    QChemDictSet. These radii are used in the construction of PCM cavities and
    when calculating charges.
  • PR #2123 from @gpetretto fixes bug in get_conventional_standard_structure
    method of the SpacegroupAnalyzer for triclinic crystals.
  • PR #2134 from @ab5424 supports zopen in parsing lammps logs
  • PR #2132 from @htz1992213 speeds up LammpsData.as_string for

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