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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Add proper support for custom atom types #213

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #213 (a6b829c) into master (fc73347) will increase coverage by 0.04%. The diff coverage is 84.37%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #213      +/-   ##
==========================================
+ Coverage   76.29%   76.33%   +0.04%     
==========================================
  Files          60       60              
  Lines        6255     6310      +55     
  Branches     1058     1077      +19     
==========================================
+ Hits         4772     4817      +45     
- Misses       1215     1222       +7     
- Partials      268      271       +3
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 72.73% <75.75%> (-0.37%) :arrow_down:
FOX/classes/multi_mol_magic.py 88.16% <85.00%> (-1.79%) :arrow_down:
FOX/armc/mc_post_process.py 80.64% <100.00%> (+15.42%) :arrow_up:

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