Richard West

Blowers Masel Arrhenius trained and evaluated with T-varying ∆Hr(T) ?

10

### Bug Description Here https://github.com/ReactionMechanismGenerator/RMG-Py/blob/3e37656f71980784e9a0791c1c3e14273480ade3/rmgpy/data/kinetics/family.py#L3502 an `ArrheniusBM` is converted to an `Arrhenius` using the ∆Hrxn evaluated at the temperature of interest, something like 1000K, rather than at 298K. Looking at...

The documentation testing script at https://github.com/ReactionMechanismGenerator/RMG-Py/blob/master/.github/workflows/docs.yml checks for broken links in the documentation in the "Check documentation links" step. A recent build spent about 6 hours here before the overall...

pydas name already taken in pypi package index

1

See https://pypi.python.org/pypi/pydas/ I was working on packaging things (for RMG-Py etc.) and came across this. Any thoughts @connie or @jwallen?

Switch from Cython to f2py

3

I notice you have a bunch of work on an [f2py branch](https://github.com/jwallen/PyDAS/tree/f2py), that uses numpy's f2py instead of Cython, and was wondering what the status is? I note the last...

Fix chemkin file duplicate flags

18

### Motivation or Problem 1 #1823 and #1336 describe problems with Chemkin files having unmarked duplicate reactions, which then causes problems in Cantera. The very first example in #1336 I...

Lacking functional / regression tests for catalysis.

8

As noted in https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1998#issuecomment-670811489_ there was a bug recently introduced that broke all heterogeneous catalysis simulations, but was not detected by any of the automated testing. Presumably this means we...

Consistent Non-deterministic Behavior in Thermo (polycylic) and Kinetics (Peroxyl_Disproportionation)

5

### Bug Description The regression tests are showing up differences between models, when no relevant changes to RMG have been made. The differences seem to be random ``` Non-identical kinetics!...

Regression test model comparison tool attributes wrong reaction family?

3

### Bug Description The regression test is reporting for liquid_oxidation-core.log ``` Test model has 37 species. Original model has 37 species. Test model has 216 reactions. Original model has 215...

Non-deterministic choice between ring(Cyclopropene) and ring(oxirene) ?

2

### Bug Description Comments on several pull requests have noticed some non-identical thermo in the rmg/nitrogen test in the regression tests. It shows up something like this: ``` Non-identical thermo!...

For example, if you start 1000 reactions at once (on XSEDE) and 100 of them have a reactant in common, they will each ask themselves "do I have finished log...