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2.3.0

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@github-actions github-actions released this 14 Feb 20:10
  • DefectsThermodynamics class has been added to replace and greatly expand the functionality of the
    DefectPhaseDiagram object. See tutorials for functionality and usage (plotting, Fermi level /
    concentration analysis, dopability, transition levels (with/out metastable etc).
  • Overhaul supercell generation as discussed, now optimises directly off minimum periodic image distance
    (thanks to efficient optimisation algorithm) with some prudent constraints. Significantly reduces
    supercell sizes required in most cases.
  • Overhaul defect grouping as discussed, to use the distance between equivalent defect sites (with this
    controllable via the dist_tol parameter).
  • Add point symmetry and orientational/spin degeneracy parsing, automatically included in thermodynamics
    analysis (and customisable by user).
  • Many efficiency improvements (particularly in defect & input file generation, and symmetry functions).
  • Check and warning for large defect displacements far from defect site.
  • Site displacement (local strain) plotting by @ireaml 🙌
  • Auto determination of X-poor/rich facets.
  • More control over site selection for eFNV correction.
  • Clean, grouped parsing warnings for DefectsParser (in case many warnings...)
  • __repr__ methods for all doped classes for informative outputs.
  • Tests and tutorials updates.