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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: Validate that the net charge is integer within a given tolerance #162

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/157.

codecov[bot] commented 3 years ago

Codecov Report

Merging #162 (f48c7cb) into master (c6a379f) will increase coverage by 0.28%. The diff coverage is 81.81%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #162      +/-   ##
==========================================
+ Coverage   70.43%   70.72%   +0.28%     
==========================================
  Files          58       58              
  Lines        5747     5762      +15     
  Branches      946      949       +3     
==========================================
+ Hits         4048     4075      +27     
+ Misses       1471     1462       -9     
+ Partials      228      225       -3
Impacted Files Coverage Δ
FOX/armc/param_mapping.py 82.27% <75.00%> (+0.38%) :arrow_up:
FOX/armc/sanitization.py 90.02% <80.00%> (+3.62%) :arrow_up:
FOX/armc/schemas.py 100.00% <100.00%> (ø)
FOX/io/read_psf.py 80.41% <0.00%> (ø)

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