github materialsproject/pymatgen v2018.9.19

latest releases: v2024.11.13, v2024.10.29, v2024.10.27...
6 years ago
  • Fix to composition handling in MolecularOrbitals (@dyllamt)
  • Fix to allow mixed compressed/uncompressed loading of VASP band structures (@ajjackson)
  • New features and fixes to chemenv analysis module (@davidwaroquiers)
  • Fix to include structure predictor data with pip/conda-installed pymatgen (@shyamd)
  • Fixes to Defect objects, icluding allowing rotational supercell transformations (@dbroberg)
  • Fix to BSDOSPlotter to correctly fill in parts of DOS (@fraricci)
  • Added '@' notation parsing in Composition (@tamuhey)
  • BibTex reference extraction updated in CifParser to support ICSD CIFs (@shyamd)
  • Various updates to speed up and fix test suite (@shyuep, @fraricci)
  • Improvements to BoltzTraP 2 support (@shyuep, @fraricci)

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