ReactionMechanismGenerator / ARC

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

Openbabel #601

Closed kfir4444 closed 1 year ago

kfir4444 commented 1 year ago

This PR adds a OpenBabel Job adapter for opt/sp jobs

codecov[bot] commented 1 year ago

Codecov Report

Merging #601 (cf78145) into main (2a980e5) will increase coverage by 0.10%. The diff coverage is 88.51%.

@@            Coverage Diff             @@
##             main     #601      +/-   ##
==========================================
+ Coverage   72.08%   72.19%   +0.10%     
==========================================
  Files          95       97       +2     
  Lines       25389    25534     +145     
  Branches     5368     5384      +16     
==========================================
+ Hits        18301    18433     +132     
- Misses       5735     5743       +8     
- Partials     1353     1358       +5     
Impacted Files Coverage Δ
arc/main_test.py 98.36% <ø> (ø)
arc/job/adapters/obabel.py 79.45% <79.45%> (ø)
arc/settings/settings.py 89.47% <83.33%> (+1.23%) :arrow_up:
arc/job/adapter.py 40.50% <100.00%> (+0.08%) :arrow_up:
arc/job/adapters/__init__.py 100.00% <100.00%> (ø)
arc/job/adapters/common.py 83.33% <100.00%> (ø)
arc/job/adapters/obabel_test.py 100.00% <100.00%> (ø)
arc/common.py 83.16% <0.00%> (+0.29%) :arrow_up:

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