RMG-Py

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Error reported calculating constants for branching reactions

13

Hello, Good day! I was trying to use Arkane for calculating rate constants using master equation for a set of reactions involving one barrierless reaction. I'd highly appreciate any suggestions...

Twilightpink

How to estimate dipole moment, polarizability, and rotational relaxation collision number

1

Dear developers and users of RMG, I have used RMG to estimate the transport properties gas phase species. I have noticed in the cases where the result is “Group additivity”,...

torstein-F

Surface diff fixup

4

### Motivation or Problem currently RMG cannot use the "diffmodels" tool to compare surface+gas chemkin files. This means that we can't use a surface model in the CI tests, which...

ChrisBNEU

`environment.yml` Unblocking Python 3.11 - rdkit to conda-forge channel, diffeqpy from pip, remove chemprop for now

40

Resolves #2462

JacksonBurns

Generating reactions for nitrobenzenes is very slow

18

### Bug Description There are two separate but related issues that I observed. First, an RMG website user mentioned that using RMG kinetics search for nitro-substituted benzenes causes the kinetics...

jonwzheng

Added Boron into element and atom types

6

### Motivation or Problem Add new atom types for Boron to RMG to avoid atomtype error when generating mechanism for boron-related reactions. ### Description of Changes Added B and Val3...

ssun30

Updating RMG-Py

4

Updating RMG-Py When updating RMG-Py, should we also be recompiling the code with the "make" command, and also should we be updating the rmg conda environment from the updated .yaml...

kirkbadger18

GitHub Actions Maintenance

4

#2621 fixed the docs building but was not tested from forks or with PRs that do not update the docs, and in both cases the action now _looks_ like it...

JacksonBurns

Add surface combustion example for regression testing

20

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....

sevyharris

Species labeling in the output doesn't work properly

3

### Bug Description When generating mechanisms for surface reactions, there is a bug in the naming of the species in the output file. RMG used to replace the SMILES string...

bjkreitz