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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #472 +/- ##
==========================================
- Coverage 82.76% 80.82% -1.94%
==========================================
Files 70 71 +1
Lines 6313 6494 +181
==========================================
+ Hits 5225 5249 +24
- Misses 1088 1245 +157
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wanghan-iapcm
requested changes
May 19, 2023
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wanghan-iapcm
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Could you please add unittests for your PR? Thank you.
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allow dpdata accept several new calculation modes of quantum espresso pw; md, vc-md, relax, vc-relax,
new format key 'qe/pw/md' is used.
many of codes are derived from original scf.py file.