Fix potcar checking #972
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Fix potcar checking #972
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…ymbol; add options to emmet.builders.utils.get_potcar_stats to generate reference stats by different methods; fix tests
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #972 +/- ##
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- Coverage 90.05% 88.61% -1.44%
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Files 138 109 -29
Lines 13204 10130 -3074
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- Hits 11891 8977 -2914
+ Misses 1313 1153 -160 ☔ View full report in Codecov by Sentry. |
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This looks great, thanks @esoteric-ephemera ! Happy to merge unless @tsmathis has anything to say. |
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Looks good on my end. Glad we’re getting the checks ironed out.
…On Mon, Mar 25, 2024 at 1:06 PM Jason Munro ***@***.***> wrote:
This looks great, thanks @esoteric-ephemera
<https://github.com/esoteric-ephemera> ! Happy to merge unless @tsmathis
<https://github.com/tsmathis> has anything to say.
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In a previous PR, I set the "titel" field of the POTCAR spec to
pymatgen.io.vasp.inputs.PotcarSingle.TITEL. However, there is an almost-always identicalheaderattr onPotcarSinglewhich should be used in the spec insteadOn the builders side, this is needed for
emmet.builders.utils.get_potcar_statsmethod, which is used to validate calculations. Theheaderattr ofPotcarSingleis now used in this function. I've also added the option to load a dict of pre-defined POTCAR specs with this function, and added such a dict for MP calcsAdded tests (two that don't rely on a POTCAR library being established) for
get_potcar_statsFor backwards compatibility reasons, I don't think we can change the
titelattr ofemmet.core.vasp.calculation.PotcarSingleto beheader, but maybe we can simply alias it for now and eventually deprecate it. This notation is confusing / not correct