ReactionMechanismGenerator / ARC

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

Orca 5 sol #709

Closed Lilachn91 closed 8 months ago

Lilachn91 commented 8 months ago

Added the option to write Orca v5 input files with solvation methods, plus fixed the error message when sp file is missing for rate calculations.

codecov[bot] commented 8 months ago

Codecov Report

Merging #709 (b895514) into main (6b51ce5) will increase coverage by 0.02%. The diff coverage is 90.90%.

@@            Coverage Diff             @@
##             main     #709      +/-   ##
==========================================
+ Coverage   73.52%   73.54%   +0.02%     
==========================================
  Files          99       99              
  Lines       26602    26620      +18     
  Branches     5542     5545       +3     
==========================================
+ Hits        19559    19578      +19     
+ Misses       5673     5672       -1     
  Partials     1370     1370              
Flag Coverage Δ
unittests 73.54% <90.90%> (+0.02%) :arrow_up:

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Files Coverage Δ
arc/job/adapters/orca_test.py 100.00% <100.00%> (ø)
arc/job/adapters/orca.py 48.20% <80.00%> (+1.18%) :arrow_up:
arc/statmech/arkane.py 49.32% <0.00%> (ø)

... and 1 file with indirect coverage changes

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