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Don't call a subprocess with Q-Chem Custodian #1851
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1851 +/- ##
==========================================
- Coverage 99.40% 99.39% -0.01%
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Files 81 81
Lines 3190 3166 -24
==========================================
- Hits 3171 3147 -24
Misses 19 19 ☔ View full report in Codecov by Sentry. |
Summary of Changes
Call Custodian directly rather than via a subprocess for Q-Chem.
Requires:
directory
kwarg on QCJobrun()
method materialsproject/custodian#323Checklist
main
.Notes