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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: Fixed an issue where non-charge parameters were updated incorrectly #211

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #211 (7170c66) into master (cc98976) will decrease coverage by 0.68%. The diff coverage is 76.92%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #211      +/-   ##
==========================================
- Coverage   76.08%   75.40%   -0.69%     
==========================================
  Files          60       60              
  Lines        6239     6180      -59     
  Branches     1050      998      -52     
==========================================
- Hits         4747     4660      -87     
- Misses       1225     1256      +31     
+ Partials      267      264       -3
Impacted Files Coverage Δ
FOX/functions/charge_utils.py 79.03% <76.92%> (-9.31%) :arrow_down:
FOX/properties/bulk_modulus.py 88.57% <0.00%> (-5.88%) :arrow_down:
FOX/armc/armc.py 84.93% <0.00%> (-2.67%) :arrow_down:
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:
FOX/ff/degree_of_separation.py 86.79% <0.00%> (-1.89%) :arrow_down:
FOX/classes/multi_mol_magic.py 88.30% <0.00%> (-1.65%) :arrow_down:
FOX/armc/mc_post_process.py 63.63% <0.00%> (-1.59%) :arrow_down:
FOX/armc/monte_carlo.py 80.28% <0.00%> (-1.06%) :arrow_down:
FOX/armc/package_manager.py 73.21% <0.00%> (-1.04%) :arrow_down:
... and 9 more

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