Enable loading of virials for 'qe/cp/traj' if prefix.str file is present #583
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #583 +/- ##
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- Coverage 82.88% 82.86% -0.03%
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Files 74 74
Lines 6608 6617 +9
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+ Hits 5477 5483 +6
- Misses 1131 1134 +3 ☔ View full report in Codecov by Sentry. |
njzjz
requested changes
Nov 30, 2023
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Could you add a test for virial?
dpdata/tests/test_qe_cp_traj.py
Line 9 in e948661
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Currently the virials are not read when reading a QE cp.x MD. But the stresses are printed in the
prefix.strby default. This PR adds support to load virials if this file is present.