Skip to content

2.2.0

Compare
Choose a tag to compare
@github-actions github-actions released this 21 Nov 12:07
  • Added DefectsParser class for parsing defect calculations:
    • Uses multiprocessing and shared bulk data to massively speed up parsing of many defect supercell
      calcs at once (e.g. from 17 min to < 3 mins for 54 defects in CdTe).
    • Automatically checks INCAR, KPOINTS, POTCAR and charge correction compatibility between
      all calculations, and warns the user if any are likely to affect formation energies.
  • Make csv input to CompetingPhasesAnalyzer more flexible, along with other code and docstrings updates.
  • Format point group symbol in formation energy plots.
  • Refactor elt/elt_refs to el/el_refs by @adair-nicolson
  • Charge states can now be automatically determined even when POTCARs are not setup by the user.

Updates reflected in the doped parsing tutorial.