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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 atom-pairs not being sorted if certain parameters are guessed #262

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

codecov[bot] commented 2 years ago

Codecov Report

Merging #262 (4256e17) into master (e27b09a) will increase coverage by 0.03%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #262      +/-   ##
==========================================
+ Coverage   75.32%   75.35%   +0.03%     
==========================================
  Files          65       65              
  Lines        6958     6959       +1     
  Branches     1342     1339       -3     
==========================================
+ Hits         5241     5244       +3     
+ Misses       1382     1381       -1     
+ Partials      335      334       -1
Impacted Files Coverage Δ
FOX/armc/package_manager.py 72.53% <100.00%> (-1.26%) :arrow_down:
FOX/armc/param_mapping.py 85.61% <100.00%> (+0.94%) :arrow_up:
FOX/armc/sanitization.py 89.85% <100.00%> (-0.08%) :arrow_down:
FOX/functions/cp2k_utils.py 50.00% <100.00%> (+1.72%) :arrow_up:
FOX/recipes/psf.py 84.08% <0.00%> (+0.40%) :arrow_up:

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