David Farina Jr

Results 45 comments of David Farina Jr

Note - this PR does not fix the "issue" that if a surface training reaction is isomorphic to a reaction in the model, the kinetics for that training reaction will...

I modified the ArrBM `fit_to_data` test (https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2264/commits/4efedec0f86c3337182a4f2bd8d06e0051faa354) to test the ArrBM fit for this reaction: ``` entry( index = 54, label = "CF2_r1 + C2H6 C3H6F2", degeneracy = 1.0, kinetics...

Thanks for reviewing this @sevyharris ! Not sure exactly what's going wrong here, but I can take a closer look later this week. I am not sure what version of...

I am also getting this error for `cO4` which is a globally forbidden and was removed during model gen: ``` Adding species cO4(812) to model core Species cO4(812) was Forbidden...

Yay! I *think* I finally figured this out. I will open PR with fix

Looking at the tests, a lot of training depositories and kinetics libraries are missing Tmin and Tmax (https://github.com/ReactionMechanismGenerator/RMG-Py/runs/5726638557?check_suite_focus=true). Should we only test the training depository? Is this where it becomes...

> Looking good so far. Made a few comments. Thanks Richard. I'll make some changes to address those comments

Our [_match_reactant_to_template](https://github.com/ReactionMechanismGenerator/RMG-Py/blob/a06bed3b19bb3f7a1c206c0b4502bde9631e42ac/rmgpy/data/kinetics/family.py#L1707) method is more robust now when dealing with adsorbates, so we may be able to get rid of some of these hard codings for surface reactions. I'm not...

If I remember correctly, we had an issue before where empty surface sites groups in the template (which we want to only match an empty site) would match any adsorbate...

Does the importer check if Ea >= H0? We might want to check it then. Although I think this is less of an issue for gas phase kinetics, and more...