dpdata
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add new format : qe/pw/md
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.
Codecov Report
Patch coverage: 13.25% and project coverage change: -1.94 :warning:
Comparison is base (
85a3b5e) 82.76% compared to head (75ffbf7) 80.82%.
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
| Impacted Files | Coverage Δ | |
|---|---|---|
| dpdata/qe/pwmd.py | 11.04% <11.04%> (ø) |
|
| dpdata/plugins/qe.py | 88.23% <55.55%> (-11.77%) |
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