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Add summary_stats attr to emmet.core.vasp.calculation.PotcarSpec #874

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merged 2 commits into from
Nov 2, 2023

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esoteric-ephemera
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@esoteric-ephemera esoteric-ephemera commented Oct 28, 2023

For consistency with pymatgen, which now includes the ability to validate POTCARs without hashing (see PMG PR #3351), added a summary_stats attribute to emmet.core.vasp.calculation.PotcarSpec.

summary_stats is just a dict with structure

self._summary_stats = {
    "keywords": {
        "header": list[str],
        "data": list[str]
    },
    "stats": {
        "header": dict[float],
        "data": dict[float]
    }
}

This will help in adding new the POTCAR validation scheme to emmet.

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codecov-commenter commented Oct 31, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (ebbe8d5) 91.36% compared to head (534e843) 91.35%.
Report is 5 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #874      +/-   ##
==========================================
- Coverage   91.36%   91.35%   -0.01%     
==========================================
  Files         138      138              
  Lines       12748    12748              
==========================================
- Hits        11647    11646       -1     
- Misses       1101     1102       +1     
Files Coverage Δ
emmet-core/emmet/core/vasp/calculation.py 76.26% <100.00%> (+0.07%) ⬆️

... and 4 files with indirect coverage changes

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@janosh
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janosh commented Nov 2, 2023

Would be good to add a test for the summary_stats attribute in emmet-core/tests/test_calculation.py.

@janosh janosh added enhancement needs test Needs test coverage vasp VASP-related parts of emmet labels Nov 2, 2023
@munrojm munrojm merged commit 3444d04 into materialsproject:main Nov 2, 2023
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@esoteric-ephemera esoteric-ephemera deleted the potcar_spec branch March 14, 2024 20:07
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4 participants