github materialsproject/pymatgen v2022.1.20

latest releases: v2024.9.17.1, v2024.9.17, v2024.9.10...
2 years ago
  • Unicode fixes (@janosh)
  • YAML deprecation fixes. (@janosh)
  • ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@arosen93).
  • New keyword option (keep_site_properties) in various structure.symmetry.analyzer functions to keep the site properties on the sites after a transformation. (@arosen93)
  • Bug fixes for Lobster module (@JaGeo).
  • SCAN / GGA(+U) mixing scheme (@rkingsbury). Mixing scheme code lives in the new file mixing_scheme.py and is implemented as a Compatibility class.
  • Fix for parsing of QuantumExpresso files due to new format (@vorwerkc)

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