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Add new POTCAR validation to VASP validation plus tests #892

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merged 10 commits into from
Nov 16, 2023

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@esoteric-ephemera esoteric-ephemera commented Nov 16, 2023

Building on PR #874, rewrote _potcar_hash_check in emmet.core.vasp.validation to use the new POTCAR summary_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 the PotcarSingle class rather than the md5 hash in creating the potcar_hash field.

Also added two tests:

  • One for the new POTCAR check in tests/vasp/test_vasp.py
  • And, per a request from @janosh that I missed in PR #874 (sorry!), a test for emmet.core.vasp.calculation.PotcarSpec to ensure that the summary_stats field is read

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codecov-commenter commented Nov 16, 2023

Codecov Report

Attention: 16 lines in your changes are missing coverage. Please review.

Comparison is base (f4d3132) 91.29% compared to head (763e2e8) 78.89%.

Files Patch % Lines
emmet-core/emmet/core/vasp/validation.py 0.00% 16 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##             main     #892       +/-   ##
===========================================
- Coverage   91.29%   78.89%   -12.41%     
===========================================
  Files         138       75       -63     
  Lines       12779     4231     -8548     
===========================================
- Hits        11667     3338     -8329     
+ Misses       1112      893      -219     

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@munrojm munrojm merged commit ba01dff into materialsproject:main Nov 16, 2023
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3 participants