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deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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Enable loading of virials for 'qe/cp/traj' if prefix.str file is present #583

Open rashidrafeek opened 7 months ago

rashidrafeek commented 7 months ago

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[bot] commented 7 months ago

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 ```diff @@ 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 ```

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