Enable loading of virials for 'qe/cp/traj' if prefix.str file is present - #583
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present#583rashidrafeek wants to merge 2 commits into
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Additional details and impacted files@@ Coverage Diff @@
## master #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. 🚀 New features to boost your workflow:
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njzjz
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Could you add a test for virial?
dpdata/tests/test_qe_cp_traj.py
Line 9 in e948661
njzjz-bot
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This branch conflicts with master and still lacks the virial regression test requested in the existing review. More importantly, the feature has already been superseded by #859 / beee99a, whose current implementation reads .str files, validates .pos/.str step alignment with precise diagnostics, computes virials with the intended units, and includes success and failure tests. I recommend closing this PR rather than reviving the obsolete implementation.
Process note: the Codex usage allowance is about to reset, so I am spending the remaining token budget now on this review.
Coding agent: Codex
Codex version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning effort: xhigh
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.