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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 an issue with parsing multiple ligands in `generate_psf2` #282

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

codecov[bot] commented 2 years ago

Codecov Report

Merging #282 (3a8117d) into master (a952a71) will decrease coverage by 3.25%. The diff coverage is 33.33%.

@@            Coverage Diff             @@
##           master     #282      +/-   ##
==========================================
- Coverage   74.90%   71.64%   -3.26%     
==========================================
  Files          65       65              
  Lines        7096     7093       -3     
  Branches     1367     1368       +1     
==========================================
- Hits         5315     5082     -233     
- Misses       1440     1687     +247     
+ Partials      341      324      -17
Impacted Files Coverage Δ
FOX/recipes/psf.py 37.50% <0.00%> (-44.47%) :arrow_down:
FOX/functions/molecule_utils.py 92.51% <50.00%> (-2.59%) :arrow_down:
FOX/recipes/similarity.py 32.55% <0.00%> (-67.45%) :arrow_down:
FOX/recipes/param.py 57.73% <0.00%> (-17.53%) :arrow_down:
FOX/logger.py 73.52% <0.00%> (-10.30%) :arrow_down:
FOX/armc/package_manager.py 63.51% <0.00%> (-9.02%) :arrow_down:
FOX/armc/armc_pt.py 78.51% <0.00%> (-6.62%) :arrow_down:
FOX/armc/monte_carlo.py 75.00% <0.00%> (-4.10%) :arrow_down:
FOX/properties/base.py 84.00% <0.00%> (-3.00%) :arrow_down:
... and 5 more

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