github materialsproject/pymatgen v2018.9.30

latest releases: v2024.4.13, v2024.4.12, v2024.3.1...
5 years ago
  • Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf)
  • Fix: Outcar parsing issues with certain values of electrostatic potential (@sivonxay)
  • Fix: bug in EnumlibAdaptor/EnumerateStructureTransformation involving incorrect
    stoichiometries in some instances (#1286) (@shyuep)
  • Fix: fractional co-ordinate finite precision errors in CifParser, now
    also includes additional warnings for implicit hydrogens (@mkhorton)
  • New features and improvements to GBGenerator (@ucsdlxg, @shyuep)
  • New analysis options in StructureGraph, speed up tests (@mkhorton)
  • New utility function to pretty print disordered formulae, along with a
    ordered-to-disordered structure transformation (@mkhorton)
  • Ability to use pymatgen's StructureMatcher against AFLOW's library of
    crystallographic prototypes (@mkhorton)
  • Make Chgcar serializable to/from dict for database insertion (@jmmshn)

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