Closed esoteric-ephemera closed 10 months ago
Major changes:
emmet.core.vasp.validation
_gen_potcar_hashes
summary_stats
pymatgen
ValidationDoc.from_task_doc(...,potcar_hashes = None)
emmet.core.triage.MP_triager
Major changes:
emmet.core.vasp.validation
:_gen_potcar_hashes
to generate on-the-fly POTCAR "hashes" (summary_stats
) frompymatgen
ValidationDoc.from_task_doc(...,potcar_hashes = None)
--> uses previous method to generate hashesemmet.core.triage.MP_triager
: enable calculation of oxidation states on the fly; not strictly necessary but gives better results with CrystalNN