2.3.0
·
1259 commits
to 2b76b4be457a7484f3baec72b9c3931b254f273e
since this release
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 thedist_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 alldoped
classes for informative outputs.- Tests and tutorials updates.