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Enable loading of virials for 'qe/cp/traj' if prefix.str file is present#583

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Enable loading of virials for 'qe/cp/traj' if prefix.str file is present#583
rashidrafeek wants to merge 2 commits intodeepmodeling:masterfrom
rashidrafeek:qecpvirial

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@rashidrafeek
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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.str by default. This PR adds support to load virials if this file is present.

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codecov bot commented Nov 30, 2023

Codecov Report

❌ Patch coverage is 75.00000% with 3 lines in your changes missing coverage. Please review.
✅ Project coverage is 82.86%. Comparing base (e948661) to head (dbe6699).
⚠️ Report is 251 commits behind head on master.

Files with missing lines Patch % Lines
dpdata/plugins/qe.py 60.00% 2 Missing ⚠️
dpdata/qe/traj.py 85.71% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #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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@njzjz njzjz left a comment

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Could you add a test for virial?

class TestCPTRAJProps:

@njzjz njzjz added the qe label Nov 30, 2023
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2 participants