dpdata
dpdata copied to clipboard
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present
Currently the virials are not read when reading a QE cp.x MD. But the stresses are printed in the prefix.str by default. This PR adds support to load virials if this file is present.
Codecov Report
Attention: 3 lines in your changes are missing coverage. Please review.
Comparison is base (
e948661) 82.88% compared to head (dbe6699) 82.86%.
| Files | Patch % | Lines |
|---|---|---|
| dpdata/plugins/qe.py | 60.00% | 2 Missing :warning: |
| dpdata/qe/traj.py | 85.71% | 1 Missing :warning: |
Additional details and impacted files
@@ Coverage Diff @@
## devel #583 +/- ##
==========================================
- Coverage 82.88% 82.86% -0.03%
==========================================
Files 74 74
Lines 6608 6617 +9
==========================================
+ Hits 5477 5483 +6
- Misses 1131 1134 +3
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.