ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Only add a species to the thermo library if requested #612

Closed alongd closed 1 year ago

alongd commented 1 year ago

Here we add a new attribute to ARCSpecies, include_in_thermo_lib We already have an attribute called compute_thermo, which will cause ARC not to process the species via statmech. The new attribute will make ARC compute thermo data, but it won't be included in the final RMG thermo library output. The rational is to facilitate a new T3 feature where species that participate in reactions we compute will not end up in the thermo library if their thermo data is already known to a satisfactory precision. However, for post-analysis purposes, it could still be beneficial to have the thermo data already process by ARC/Arkane.

codecov[bot] commented 1 year ago

Codecov Report

Merging #612 (6e1dac2) into main (3ef2a75) will increase coverage by 0.00%. The diff coverage is 40.00%.

@@           Coverage Diff           @@
##             main     #612   +/-   ##
=======================================
  Coverage   72.15%   72.15%           
=======================================
  Files          97       97           
  Lines       25608    25612    +4     
  Branches     5408     5409    +1     
=======================================
+ Hits        18477    18481    +4     
  Misses       5769     5769           
  Partials     1362     1362           
Impacted Files Coverage Δ
arc/plotter.py 27.45% <0.00%> (ø)
arc/species/species.py 71.50% <50.00%> (-0.07%) :arrow_down:

... and 1 file with indirect coverage changes

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