votca / PyVOTCA

Generic tools to interact with Votca using Python
Apache License 2.0
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make example run as tests #28

Closed felipeZ closed 3 years ago

felipeZ commented 3 years ago

Changes

felipeZ commented 3 years ago

@baumeier this is work in progress

codecov[bot] commented 3 years ago

Codecov Report

Merging #28 (45ee708) into master (f3b1131) will increase coverage by 7.83%. The diff coverage is 60.56%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #28      +/-   ##
==========================================
+ Coverage   67.30%   75.14%   +7.83%     
==========================================
  Files          13       16       +3     
  Lines         471      523      +52     
  Branches       64       68       +4     
==========================================
+ Hits          317      393      +76     
+ Misses        150      124      -26     
- Partials        4        6       +2     
Impacted Files Coverage Δ
pyvotca/examples/run_gradient.py 0.00% <0.00%> (ø)
pyvotca/visualization.py 68.42% <37.50%> (+41.14%) :arrow_up:
pyvotca/electron_phonon.py 85.71% <80.00%> (+59.04%) :arrow_up:
pyvotca/examples/run_energy.py 85.71% <85.71%> (ø)
...ca/examples/electron_phonon/run_electron_phonon.py 87.50% <87.50%> (ø)
pyvotca/numerical_gradient.py 31.11% <100.00%> (ø)
pyvotca/orca/orca.py 73.91% <100.00%> (+28.91%) :arrow_up:
... and 3 more

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felipeZ commented 3 years ago

@baumeier @gtirimbo could you please have a look at this PR?