github materialsproject/pymatgen v3.1.3

latest releases: v2024.5.1, v2024.4.13, v2024.4.12...
8 years ago
  • Major refactoring of pymatgen.io. Now, the io suffix is dropped from all io
    classes. i.e., it is just pymatgen.io.vasp, not pymatgen.io.vaspio. Also, all
    input sets have been moved within the relevant package, e.g.,
    pymatgen.io.vasp.sets. All changes are backwards compatible for now. But
    deprecation messages have been included which states that the stubs will be
    removed in pymatgen 4.0. Pls migrate code when you see the deprecation
    messages.
  • Make Composition.anonymized_formula truly chemistry independent (No A2B2
    for peroxides or A2 for diatomic gasses)
  • Allowing CIF data_* header to be prefixed with spaces and tabulations.

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