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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.