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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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BUG: Fix the ARMC constraints solver falsely rejecting moves due to 0 division #270

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

codecov[bot] commented 2 years ago

Codecov Report

Merging #270 (a937a79) into master (d9708c8) will decrease coverage by 0.02%. The diff coverage is 60.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #270      +/-   ##
==========================================
- Coverage   75.24%   75.21%   -0.03%     
==========================================
  Files          66       66              
  Lines        7081     7085       +4     
  Branches     1358     1358              
==========================================
+ Hits         5328     5329       +1     
- Misses       1412     1415       +3     
  Partials      341      341
Impacted Files Coverage Δ
FOX/functions/charge_utils.py 85.07% <60.00%> (-1.08%) :arrow_down:
FOX/recipes/psf.py 83.67% <0.00%> (-0.41%) :arrow_down:

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