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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: Round the net charge to the nearest integer #258

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Ensure that the cached net charge is rounded to the nearest integer.

codecov[bot] commented 2 years ago

Codecov Report

Merging #258 (1af1d28) into master (6d2a241) will increase coverage by 0.01%. The diff coverage is 95.83%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #258      +/-   ##
==========================================
+ Coverage   75.23%   75.24%   +0.01%     
==========================================
  Files          65       65              
  Lines        6929     6937       +8     
  Branches     1247     1248       +1     
==========================================
+ Hits         5213     5220       +7     
- Misses       1384     1385       +1     
  Partials      332      332
Impacted Files Coverage Δ
FOX/armc/param_mapping.py 84.67% <75.00%> (-0.15%) :arrow_down:
FOX/armc/sanitization.py 89.92% <100.00%> (+0.02%) :arrow_up:
FOX/functions/charge_utils.py 86.99% <100.00%> (+0.21%) :arrow_up:
FOX/logger.py 83.82% <100.00%> (+0.24%) :arrow_up:
FOX/io/read_psf.py 79.92% <0.00%> (ø)

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