ReactionMechanismGenerator / ARC

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

Commented out the reset of the job_dict conformers #634

Closed calvinp0 closed 8 months ago

calvinp0 commented 1 year ago

The current workaround is to remove the reset of the self.job_dict[label]['conformers']

@alongd was there a specific reason for this line of code originally?

codecov[bot] commented 1 year ago

Codecov Report

Merging #634 (2bdc254) into main (fac0c4e) will increase coverage by 0.01%. The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main     #634      +/-   ##
==========================================
+ Coverage   73.04%   73.05%   +0.01%     
==========================================
  Files          99       99              
  Lines       26191    26190       -1     
  Branches     5484     5484              
==========================================
+ Hits        19131    19133       +2     
+ Misses       5697     5695       -2     
+ Partials     1363     1362       -1     
Impacted Files Coverage Δ
arc/job/adapters/ts/heuristics.py 82.31% <0.00%> (ø)
arc/main.py 48.50% <0.00%> (ø)
arc/scheduler.py 20.19% <ø> (+0.01%) :arrow_up:

... and 1 file with indirect coverage changes

:mega: We’re building smart automated test selection to slash your CI/CD build times. Learn more

alongd commented 1 year ago

I think we assume that if we're in process_conformers, then all conformers have finished running. When a specific job finished, we remove it from the job_dict[label][<job id>] dict, but conformers have another level in this dict of job_dict[label][conformers][<job id>], so we reset the entire thing.

Does commenting this out solve the reset issues? I'd like to understand it better, but if so, please remove the line instead of commenting it out.