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votca / PyVOTCA

Generic tools to interact with Votca using Python
Apache License 2.0
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Numerical gradient #18

Closed baumeier closed 3 years ago

baumeier commented 3 years ago

Work in progress for now.

codecov[bot] commented 3 years ago

Codecov Report

Merging #18 (6974459) into master (818dd13) will decrease coverage by 2.33%. The diff coverage is 24.32%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #18      +/-   ##
==========================================
- Coverage   65.12%   62.78%   -2.34%     
==========================================
  Files           8        8              
  Lines         324      352      +28     
  Branches       45       57      +12     
==========================================
+ Hits          211      221      +10     
- Misses        111      129      +18     
  Partials        2        2
Impacted Files Coverage Δ
PyVOTCA/wrapper.py 65.78% <0.00%> (ø)
PyVOTCA/molecule.py 83.13% <24.24%> (-14.65%) :arrow_down:
PyVOTCA/numerical_gradient.py 35.41% <25.00%> (+9.92%) :arrow_up:

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