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v0.0.5

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@github-actions github-actions released this 26 Jan 13:23

This version removed Python 3.7 support following numpy and pymatgen.

New features:

  • Base schema for molecule task documents (@arosen93) [#54]

Bug fixes:

  • Fix VASP relaxation using custodian "FULL_OPT" (@arosen93) [#42]
  • Fix supercell generation and input sets in electron-phonon workflow.
  • Fix HSEBSSetGenerator INCAR settings.
  • Fix issue with magnetism in SOC structures.
  • Fix bug with Fermi level and IBRION=1
  • Better handling of URI generation.
  • Tweak k-spacing formula to stop large band gaps giving negative values