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@github-actions github-actions released this 30 Jan 05:34
· 1476 commits to 0e08402ae5f76107e6ea738e980fca750760fed5 since this release
  • Major efficiency updates:
    • Uses _scan_sm_stol_till_match and turbo-charged StructureMatcher methods from doped
      v3, speeding up structure matching (e.g. in snb-regenerate for identifying distinct defect
      geometries) by >~3 orders of magnitude.
    • Uses caching in atomic displacement calculations (for "disp"/"max_dist" metrics)
    • Use efficient Voronoi analyzer from doped v3 for multiplicity determination.
    • More efficient (and cleaner) plotting with many defects/distortions
  • Add Dimer to default distortions grid output for vacancies, following discussions and testing for
    cation vacancies in oxides.
  • Miscellaneous:
    • All snb-xxx functions now auto-detect if running within a defect folder or in a top-level
      directory (i.e. auto --all behaviour).
    • Handling of gzipped OUTCAR.gz files for energy parsing.
    • For (rare) cases of degenerate choices of NNs to distort in terms of distance, but non-degenerate
      combinations (e.g. distorting 2 NNs of a square coordination, could be cis or trans choices),
      the choice is made deterministically; choosing the combination with the shortest distances between
      distorted NNs (i.e. the cis choice).
    • Greater verbosity control
    • Some code cleanup and formatting, and robustness updates