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add new format : qe/pw/md

Open pee8379 opened this issue 2 years ago • 1 comments

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.

pee8379 avatar May 18 '23 08:05 pee8379

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%) :arrow_down:

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codecov[bot] avatar May 18 '23 08:05 codecov[bot]