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v22.11.3

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@github-actions github-actions released this 12 Aug 11:39
1a8e853

Main changes:

  • Refactor :code:Distortions() to a list or simple-format dict of :code:Defect objects as input.
    Same for :code:Distortions.from_structures()
  • Update defect naming to :code:{Defect.name}_s{Defect.defect_site_index} for vacancies/substitutions and
    :code:{Defect.name}_m{Defect.multiplicity} for interstitials. Append "a", "b", "c" etc in cases of inequivalent
    defects
  • Make :code:ShakeNBreak compatible with most recent :code:pymatgen and :code:pymatgen-analysis-defects packages.
  • Update legend format in plots and site index/multiplicity labelling, make default format png.
  • Update default charge state setting to match :code:pymatgen-analysis-defects oxi state + padding approach.
  • A lot of additional warning and error catches.
  • Miscellaneous warnings and docs updates.