ReactionMechanismGenerator / T3

The Tandem Tool (T3) for automated chemical kinetic model development
https://reactionmechanismgenerator.github.io/T3/
MIT License
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Retooling T3 Environment #125

Closed calvinp0 closed 1 year ago

calvinp0 commented 1 year ago

This PR makes the following changes to T3:

These changes make T3 a more stable and reliable tool for generating chemical reaction mechanisms.

Here are some additional details about the changes:

codecov-commenter commented 1 year ago

Codecov Report

Merging #125 (324c126) into main (2de3b76) will decrease coverage by 0.07%. The diff coverage is 18.18%.

@@            Coverage Diff             @@
##             main     #125      +/-   ##
==========================================
- Coverage   73.46%   73.40%   -0.07%     
==========================================
  Files          22       22              
  Lines        2891     2891              
  Branches      762      725      -37     
==========================================
- Hits         2124     2122       -2     
- Misses        552      553       +1     
- Partials      215      216       +1     
Flag Coverage Δ
unittests 73.40% <18.18%> (?)

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
t3/runners/rmg_runner.py 34.37% <0.00%> (ø)
t3/settings/t3_settings.py 100.00% <ø> (ø)
t3/settings/t3_submit.py 100.00% <ø> (ø)
t3/simulate/rmg_constantTP.py 58.41% <0.00%> (ø)
t3/imports.py 30.00% <40.00%> (ø)

... and 1 file with indirect coverage changes

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alongd commented 1 year ago

Thanks! T3 can spawn RMG as a job on a server or "incore". I think these changes will not allow T3 to execute RMG incore. Perhaps we should spawn RMG in a subprocess within its own env when "incore" is requested? see here and here