2.2.0
- Added
DefectsParser
class for parsing defect calculations:- Uses multiprocessing and shared bulk data to massively speed up parsing of many defect supercell
calcs at once (e.g. from 17 min to < 3 mins for 54 defects in CdTe). - Automatically checks
INCAR
,KPOINTS
,POTCAR
and charge correction compatibility between
all calculations, and warns the user if any are likely to affect formation energies.
- Uses multiprocessing and shared bulk data to massively speed up parsing of many defect supercell
- Make
csv
input toCompetingPhasesAnalyzer
more flexible, along with other code and docstrings updates. - Format point group symbol in formation energy plots.
- Refactor
elt
/elt_refs
toel/el_refs
by @adair-nicolson - Charge states can now be automatically determined even when
POTCAR
s are not setup by the user.
Updates reflected in the doped
parsing tutorial.