David Farina Jr

Yup, I agree with @bjkreitz here. We want to use this method to check sticking coefficient > 1: ``` cpdef double get_sticking_coefficient(self, double T) except -1: """ Return the sticking...

Maybe we could report sticking coefficient that are > 1 at some T with the collision rate violators after RMG job? Sticking coefficient will never exceed 1 internally in RMG...

I'm not very familiar with these errors, but it looks like you might be missing collider species (for the first error) and possibly inerts? (in the second error) in your...

hmm. I thought I did, but its very possible I forgot to. I'm just running it in `/scratch` right now. When I submit more jobs, I'll make sure to make...

I calculated some training reactions for `1,3_sigmatropic_rearrangement` involving a halogen shift and a hydride (bonded to a halogen-bonded carbon) shift (https://github.com/ReactionMechanismGenerator/RMG-database/pull/549/commits/1f15776ebd28246b6809b181b5e37578527c8ff6) , and then regenerated the tree. I constructed the...

smiles | h298_gav_master | s298_gav_master | h298_gav_pr | s298_gav_pr | h298_G4 | s298_G4 -- | -- | -- | -- | -- | -- | -- O=C=C=C=O | 34.2 |...

PR is thermo groups using this PR branch https://github.com/ReactionMechanismGenerator/RMG-database/pull/473 which adds a `Cdd-(Cdd-O2d)Cds` group

Seems to be a systematic issue with `O=C=C...C=O` molecules. Both the master and PR branches are quite poor at `O=C=C=C=O` so that could be added to thermo library, but the...

> I'm worried by comments like "The previous data for Br was horribly wrong. New data should be double-checked." in the un-merged #416, since @davidfarinajr used Arkane to calculate a...

This is the only test that is failing ```====================================================================== 1744 FAIL: test that the right number of reactions are in output network 1745 ---------------------------------------------------------------------- 1746 Traceback (most recent call last):...