Sevy Harris
Sevy Harris
### Motivation or Problem RMG does not currently have a way to estimate correlated uncertainties of reaction rates. The uncertainty tool by [Gao et al](https://doi.org/10.1002/kin.21348) is not compatible with the...
### Motivation or Problem Branch to eventually create new binaries ### Description of Changes - [x] update version - [x] update headers - [x] write release notes - [x] rebuild...
### Motivation or Problem The script to automatically update the LICENSE header at the top of all files uses python3 instead of python-jl. This script is run when generating new...
### Bug Description RMG fails to calculate a reaction's degeneracy ( [CH2]C=CC=CC=C [CH]1C=CC=CCC1 in reaction family Intra_R_Add_Endocyclic) while attempting to add_rules_from_training. This occurred while loading the database for an uncertainty...
### Bug Description I was trying to run some of the ess tests in Arkane, and I kept getting an error that psi4 isn't installed: ``` Traceback (most recent call...
### Motivation or Problem rmgpy/tools/diffmodels.py doesn't work for surface mechanisms, and fixing it will allow us to test features that handle mechanisms with surface reactions. ### Description of Changes ###...
### Bug Description Some of the reaction tree node labels are getting split up when I try to read in the chem_annotated.inp file. ### How To Reproduce 1. Checkout a...
### Bug Description It looks like the rmgpy/tools/diffmodels.py doesn't work for surface mechanisms. When I run it on chem_annotated-gas.inp files, it does fine, but then for the chem_annotated-surface.py, it errors...
moved over from https://github.com/ReactionMechanismGenerator/RMG-tests/pull/85 ### Motivation or Problem We want to make sure in our testing that surface examples work. ### Description of Changes Adding a surface test input file....
### Motivation or Problem The issue is described here, https://github.com/ReactionMechanismGenerator/RMG-Py/issues/2603, but basically RDKit complains when you try to make a surface molecule using smiles. ### Description of Changes This PR...