ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Improvement of Gaussian Troubleshooting #661

Closed calvinp0 closed 1 year ago

calvinp0 commented 1 year ago

Currently our attempt at troubleshooting Gaussian is not performing the best it can. We do not do combination of troubleshoots. This PR attempts to fix that

Need input on how to do the integral algorithm change better

codecov[bot] commented 1 year ago

Codecov Report

Merging #661 (d1c5e11) into main (479719f) will decrease coverage by 0.09%. The diff coverage is 16.66%.

:exclamation: Current head d1c5e11 differs from pull request most recent head 3dcf573. Consider uploading reports for the commit 3dcf573 to get more accurate results

@@            Coverage Diff             @@
##             main     #661      +/-   ##
==========================================
- Coverage   73.20%   73.12%   -0.09%     
==========================================
  Files          99       99              
  Lines       26359    26336      -23     
  Branches     5513     5516       +3     
==========================================
- Hits        19297    19258      -39     
- Misses       5693     5713      +20     
+ Partials     1369     1365       -4     
Flag Coverage Δ
unittests 73.12% <16.66%> (-0.09%) :arrow_down:

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Impacted Files Coverage Δ
arc/job/adapters/gaussian_test.py 100.00% <ø> (ø)
arc/scheduler.py 20.19% <0.00%> (-0.10%) :arrow_down:
arc/species/species.py 71.31% <0.00%> (+0.13%) :arrow_up:
arc/job/trsh.py 45.05% <15.00%> (-0.89%) :arrow_down:
arc/job/adapters/gaussian.py 66.01% <30.00%> (-1.34%) :arrow_down:
arc/job/trsh_test.py 100.00% <100.00%> (ø)

... and 7 files with indirect coverage changes

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