github materialsproject/pymatgen v3.0.0

latest releases: v2024.11.13, v2024.10.29, v2024.10.27...
10 years ago
  • Pymatgen is now completely Python 2.7 and Python 3.x compatible!
  • Spglib and pyhull have been updated to support Python 3.x.
  • Completely rewritten pure python cifio module (courtesy of William Davidson
    Richards) removed dependency on PyCIFRW, which has been causing many issues
    with installation.
  • Structure and Molecule now supports a very convenient to() and from_str and
    from_file functionality. Instead of trying to load the appropriate parser,
    you can output and read from the appropriate formats directly. See example
    usage.
  • ~50% speedup to LinearAssignment code.
  • Continuous integration and contribution guidelines now include Python 3.
  • Backwards incompatible changes
  • matgenie.py has now been renamed simply "pmg" for brevity.
  • All deprecated methods in pymatgen 2.x have been removed. E.g.,
    pymatgen.core.structure_modifier is no longer available.
  • Pymatgen classes now uses the as_dict() method protocol implemented in the
    Monty package. The to_dict property is now deprecated and will be removed
    in pymatgen v3.1.
  • Update main docs page examples with the new Structure to, from formats.

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