ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Reset species output paths when deleting all species jobs #686

Closed alongd closed 11 months ago

alongd commented 11 months ago

When we delete_all_species_jobs, for example after switching a TS guess to something better and we no longer need the sp, freq, etc jobs of the previous TS, we must also reset the output dict of the Scheduler object, so that all paths are empty. Note that for irc we have two paths, forward and reverse, so we treat it differently (see here the structure of the output dict)

codecov[bot] commented 11 months ago

Codecov Report

Merging #686 (864e5fe) into main (bffe8db) will increase coverage by 0.00%. The diff coverage is 0.00%.

@@           Coverage Diff           @@
##             main     #686   +/-   ##
=======================================
  Coverage   73.18%   73.19%           
=======================================
  Files          99       99           
  Lines       26524    26525    +1     
  Branches     5547     5548    +1     
=======================================
+ Hits        19412    19414    +2     
  Misses       5771     5771           
+ Partials     1341     1340    -1     
Flag Coverage Δ
unittests 73.19% <0.00%> (+<0.01%) :arrow_up:

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Files Changed Coverage Δ
arc/scheduler.py 21.30% <0.00%> (-0.02%) :arrow_down:

... and 1 file with indirect coverage changes

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