Closed justinGilmer closed 3 years ago
Merging #437 (5fc0f06) into master (fc44f80) will not change coverage. The diff coverage is
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## master #437 +/- ##
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Coverage 73.58% 73.58%
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Files 17 17
Lines 1802 1802
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Hits 1326 1326
Misses 476 476
PR Summary:
At the moment, loading in large forcefield XML files so that GMSO can be used as the backend data structure has some performance issues.
This introduces a fixture called
oplsaa
which loads the oplsaa.xml forcefield once and can be used wherever needed in thetest_gmso_forcefield.py
. This currently reduces the entire testing time from 573 seconds to 348 seconds. I used:time python -m pytest -v foyer/tests
PR Checklist