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materialsproject / pymatgen-analysis-defects

Defect analysis modules for pymatgen
https://materialsproject.github.io/pymatgen-analysis-defects
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Patch locpot #182

Closed jmmshn closed 5 months ago

jmmshn commented 6 months ago

Minor Fixes

  1. Allow non-integer oxidation state for Defect.get_charge_states()
  2. Allow any type VolumetricData to be used for the locpot feilds. Sometimes Locpots are serialized as Chgcars by atomate2 but they are functionally the same.
  3. Make sure that the ASE supercell generator respects min_length