ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 21 forks source link

Fix tani freq #608

Closed kfir4444 closed 1 year ago

kfir4444 commented 1 year ago

Fixes the number of frequencies returned from the torchani adapter, based on the torchani user guide

codecov[bot] commented 1 year ago

Codecov Report

Merging #608 (5ffb8cb) into main (66152f9) will increase coverage by 0.01%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #608      +/-   ##
==========================================
+ Coverage   72.18%   72.19%   +0.01%     
==========================================
  Files          97       97              
  Lines       25534    25540       +6     
  Branches     5384     5385       +1     
==========================================
+ Hits        18431    18439       +8     
+ Misses       5744     5743       -1     
+ Partials     1359     1358       -1     
Impacted Files Coverage Δ
arc/job/adapters/torch_ani.py 79.74% <100.00%> (+1.08%) :arrow_up:
arc/job/adapters/torch_ani_test.py 98.96% <100.00%> (+0.02%) :arrow_up:
arc/common.py 83.16% <0.00%> (+0.29%) :arrow_up:

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