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Published September 30, 2018 | Version v2018.9.30
Software Open

materialsproject/pymatgen: v2018.9.30

Authors/Creators

  • 1. Materials Virtual Lab
  • 2. UCLouvain
  • 3. Lawrence Berkeley Lab
  • 4. LBNL
  • 5. Delaware Energy Institute
  • 6. Lawrence Berkeley National Laboratory
  • 7. UC Berkeley, LBNL
  • 8. Université de Pau et des Pays de l'Adour, IPREM
  • 9. Berkeley National Lab
  • 10. University of Chicago, @globus-labs
  • 11. Université catholique de Louvain

Description

  • 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)

Files

materialsproject/pymatgen-v2018.9.30.zip

Files (177.3 MB)

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md5:e4b4d2dd6cc76ecb51f3c99216debb06
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Additional details

Related works

Is supplement to
https://github.com/materialsproject/pymatgen/tree/v2018.9.30 (URL)