RMG-Py

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### Topic General area which your question is related to. - [ ] Installation of RMG - Running an RMG job - [ ] Using RMG API - [ ]...

vkeerth

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...

rwest

How to derive GAVs for thermo-group ?

2

### Topic Computational GAVs Derivation for groups.py (Thermo-group) ### Context New element addition to RMG-database ### Question How to make GAVs for groups.py in thermo-group ? Can RMG calculate thermodynamic...

TaikiKato

Typo at RMG User's Guide

3

### Bug Description There is a wrong input at Example Input Files at RMG User's Guide (https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/examples.html?) ### How To Reproduce It says: ``` # overrides RMG transport calculations with...

Jakubanoo

How to build silicon hydride (SixHy) reaction model by RMG ?

48

### Topic Building SixHy polymerization reaction model by RMG ### Context I found this reference & tried to build SixHy polymerization model by RMG. But, I couldn't achieve the model...

TaikiKato

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...

rwest

### Bug Description Duplicate reactions can happen when one of the reactions is reversible and the other one is irreversible. However, currently, RMG won't mark them as `duplicate` on purpose...

xiaoruiDong

Minor: Update group attribute name to py3

8

### Motivation or Problem 1. hasWildCards should be has_wildcards 2. standardize_atomtype() function throws attribute error because Group() doesn't have has_wildcards attribute. It really should be a checking done on the...

hwpang

### Topic - [ ] Arkane (formerly CanTherm) ### Context Im trying to run Arkane for S6ddd-XdXdXd (node that is missing in group.py file in rmg) ### Question Hey, previously...

Jakubanoo

How to build cyclopentadiene combustion reaction model by RMG ?

15

### Topic [Inquiry] Cyclopentadiene combustion reaction model building by RMG ### Context I've found two references about JP-10 combustion & pyrolysis. >> https://www.sciencedirect.com/science/article/abs/pii/S0010218015000528 >> https://pubs.acs.org/doi/10.1021/ef502274r I tried import chem.inp &...

TaikiKato