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Niemeyer-Research-Group / pyMARS

Python-based (chemical kinetic) Model Automatic Reduction Software
https://niemeyer-research-group.github.io/pyMARS/
MIT License
61 stars 46 forks source link

Write Plog Reactions #25

Closed jenzenho closed 5 years ago

jenzenho commented 5 years ago

soln2cti.py was not writing out Plog reactions. Added in that functionality and it now spits out an error if it doesn't recognize a reaction type, just in case there are other reactions that are missed.

xMestas commented 5 years ago

Change seems good to me, I will let @kyleniemeyer take a look too. Please update the comment at the top of the file to reflect the change, and thanks for contributing.

jenzenho commented 5 years ago

Updated the comment

kyleniemeyer commented 5 years ago

Thanks @jenzenho!

@xMestas can you confirm that this new version works correctly? This reminds me that we should probably build tests for these functions.

xMestas commented 5 years ago

Regression tests still pass and everything seems to be working correctly. Yea, the testing module definitely needs to be developed further. I'll make that a priority along with gathering the comparison data.

kyleniemeyer commented 5 years ago

@xMestas just to confirm, did you add a test for this?

kyleniemeyer commented 5 years ago

I think these changes look good. I just took a look at the file itself, and it needs quite a bit of work, but that isn't related to the PR, so I'm going to merge. Thanks @jenzenho for the contribution!