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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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MAINT: Raise a `ValueError` if an atom type with multiple charges is found #246

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #246 (c1309bf) into master (fc7d29e) will decrease coverage by 0.01%. The diff coverage is 62.50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #246      +/-   ##
==========================================
- Coverage   75.97%   75.95%   -0.02%     
==========================================
  Files          64       64              
  Lines        6843     6850       +7     
  Branches     1223     1224       +1     
==========================================
+ Hits         5199     5203       +4     
- Misses       1320     1322       +2     
- Partials      324      325       +1
Impacted Files Coverage Δ
FOX/armc/sanitization.py 89.85% <62.50%> (-0.57%) :arrow_down:

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