Don't continue to process conformers if one is being troubleshooted

alongd commented 1 year ago

Fixes #636

Also added CH2's geometry

codecov[bot] commented 1 year ago

Codecov Report

Merging #637 (4bee0f4) into main (8b01a7b) will increase coverage by 0.00%. The diff coverage is 20.00%.

@@           Coverage Diff           @@
##             main     #637   +/-   ##
=======================================
  Coverage   73.14%   73.15%           
=======================================
  Files          99       99           
  Lines       26273    26277    +4     
  Branches     5494     5495    +1     
=======================================
+ Hits        19217    19222    +5     
  Misses       5693     5693           
+ Partials     1363     1362    -1

Impacted Files	Coverage Δ
arc/species/conformers.py	`73.85% <ø> (+0.19%)`	:arrow_up:
arc/scheduler.py	`20.24% <20.00%> (+0.01%)`	:arrow_up:

... and 1 file with indirect coverage changes

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alongd commented 1 year ago

@NellyMitnik, I rebased, can you approve again (and merge)?

ReactionMechanismGenerator / ARC

Don't continue to process conformers if one is being troubleshooted #637

Codecov Report