Niemeyer-Research-Group / pyMARS

Python-based (chemical kinetic) Model Automatic Reduction Software
https://niemeyer-research-group.github.io/pyMARS/
MIT License
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soln2ck Troe error #73

Closed tsikes closed 4 years ago

tsikes commented 4 years ago

You guys have saved me so much work in writing soln2ck. I use it quite frequently and have made a few modifications to it. One bug that I think is critical for you to fix however is on line 367 of soln2ck. The line should read reaction.low_rate instead of reaction.high_rate. This error is detrimental for anyone that has a Troe type reaction in their mechanism.

xMestas commented 4 years ago

Hello,

Sorry for the late reply. Thank you for pointing this out. I looked it over and I believe you are correct. I created a pull request ( #74 ) so that Dr. Niemeyer can review this change. I'm glad that you have found use out of this, and that you have been actively working on improving it yourself. I encourage you to submit your other improvements as well. I saw that you posted your updated file in another thread. Maybe make a separate issue for the changes that you have made, or just create a pull request so we can more easily review those changes.

Thanks, Phillip