Closed esoteric-ephemera closed 9 months ago
Attention: 16 lines
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Files | Patch % | Lines |
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emmet-core/emmet/core/vasp/validation.py | 0.00% | 16 Missing :warning: |
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Building on PR #874, rewrote
_potcar_hash_check
inemmet.core.vasp.validation
to use the new POTCARsummary_stats
method in pymatgen. This method is less brittle than the older md5 hashing scheme.Also updated
emmet.builders.vasp.task_validator
to use the_summary_stats
attribute of thePotcarSingle
class rather than the md5 hash in creating thepotcar_hash
field.Also added two tests:
tests/vasp/test_vasp.py
emmet.core.vasp.calculation.PotcarSpec
to ensure that thesummary_stats
field is read