votca / PyVOTCA

Generic tools to interact with Votca using Python
Apache License 2.0
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Conventions #20

Closed felipeZ closed 3 years ago

felipeZ commented 3 years ago

Changes

fix #19 by making the module to follow Python conventions

codecov[bot] commented 3 years ago

Codecov Report

Merging #20 (b57371b) into master (dc35819) will increase coverage by 5.36%. The diff coverage is 78.30%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #20      +/-   ##
==========================================
+ Coverage   62.78%   68.15%   +5.36%     
==========================================
  Files           8        8              
  Lines         352      314      -38     
  Branches       57       51       -6     
==========================================
- Hits          221      214       -7     
+ Misses        129       98      -31     
  Partials        2        2              
Impacted Files Coverage Δ
pyvotca/__version__.py 100.00% <ø> (ø)
pyvotca/options.py 82.35% <ø> (ø)
pyvotca/xml_editor.py 89.47% <ø> (ø)
pyvotca/visualization.py 28.12% <33.33%> (ø)
pyvotca/numerical_gradient.py 31.11% <42.85%> (ø)
pyvotca/molecule.py 82.50% <82.50%> (ø)
pyvotca/xtp/dftgwbse.py 65.78% <85.71%> (ø)
pyvotca/xtp/__init__.py 100.00% <100.00%> (ø)

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junghans commented 3 years ago

While we are renaming everything, can you move the xtp parts into a xtp subclass?

felipeZ commented 3 years ago

While we are renaming everything, can you move the xtp parts into a xtp subclass?

@junghans I have made xtp into a submodule encapsulating the XTP functionality that it wraps

junghans commented 3 years ago

While we are renaming everything, can you move the xtp parts into a xtp subclass?

@junghans I have made xtp into a submodule encapsulating the XTP functionality that it wraps

Thanks!