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v0.0.7

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@github-actions github-actions released this 05 May 23:29

New features:

  • Include band-related features (e.g. band center, bandwidth, skewness, kurtosis) in
    VASP schema (@arosen93, #92)
  • Add use_auto_ispin and update_user_potcar_functional powerups

Enhancements:

  • Add is_hubbard and hubbards to VASP task doc.
  • Migrate build system to pyproject.toml.
  • Migrate docs to jupyter-book.
  • Docs improvements (@janosh, @mjwen)

Bug fixes:

  • Fix HSE tags.
  • Fix running bader.
  • Make potcar_spec argument usable (@jmmshn, #83)
  • Replace monty which with shutil which (@arosen93, #92)
  • Fix calculate_deformation_potentials() (@janosh, #94)
  • Fix gzipping of files with numerical suffixes (@jmmshn, #116)