v22.11.3
Main changes:
- Refactor :code:
Distortions()
to a list or simple-format dict of :code:Defect
objects as input.
Same for :code:Distortions.from_structures()
- Update defect naming to :code:
{Defect.name}_s{Defect.defect_site_index}
for vacancies/substitutions and
:code:{Defect.name}_m{Defect.multiplicity}
for interstitials. Append "a", "b", "c" etc in cases of inequivalent
defects - Make :code:
ShakeNBreak
compatible with most recent :code:pymatgen
and :code:pymatgen-analysis-defects
packages. - Update legend format in plots and site index/multiplicity labelling, make default format png.
- Update default charge state setting to match :code:
pymatgen-analysis-defects
oxi state + padding approach. - A lot of additional warning and error catches.
- Miscellaneous warnings and docs updates.