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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: Make the ligand an optional component of `FOX.recipes.generate_psf` #212

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #212 (c79a51d) into master (36b953d) will increase coverage by 0.23%. The diff coverage is 92.85%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #212      +/-   ##
==========================================
+ Coverage   76.05%   76.29%   +0.23%     
==========================================
  Files          60       60              
  Lines        6243     6255      +12     
  Branches     1050     1058       +8     
==========================================
+ Hits         4748     4772      +24     
+ Misses       1226     1216      -10     
+ Partials      269      267       -2
Impacted Files Coverage Δ
FOX/recipes/psf.py 83.54% <92.30%> (+1.56%) :arrow_up:
FOX/io/read_psf.py 82.60% <100.00%> (+2.19%) :arrow_up:
FOX/functions/molecule_utils.py 95.07% <0.00%> (+1.40%) :arrow_up:

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