RMG-Py

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I am following the ARC installation guide, which recommends using the developer installation of RMG-Py. So I'm following https://reactionmechanismgenerator.github.io/ARC/installation.html and http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/anacondaDeveloper.html I'm on `3.1.0-546-g6c45bf2c5` of Rmg-Py. I'm using Ubuntu-20.04. When...

anandijain

RMS error after commit 437739

17

I have just pulled the most recent RMG-Py and RMG-Database from git. when I run the superminimal example, I get the following error (full text below). (for both superminimal example...

alirmg

### Motivation or Problem Sometimes need to compare reaction with 4+ reactants/products. ### Description of Changes Added checking for list with 4+ reactants/products. Added limitation of list length to prevent...

zhaoyangwx

I am interested to generate transport properties from the species list. Is there a way to conveniently obtain just transport properties for a list of species

sgirhe

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

testcan

AtomTypeError

6

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

Pegah-B

### Bug Description Generating thermo for new species... Species O renamed O(S) based on thermo library name Error: Could not update atomtypes for this molecule: multiplicity 1 1 O u0...

qqppoqq

### Bug Description RMG model generation keeps failing while reading database 'forbiddenStructures.py'. whenever it loads database, it keeps saying ``` Error: Could not update atomtypes for this molecule: 1 C...

jeehyunatrmg

Calculate Reaction Degeneracy Fails in Intra_R_Add_Endocyclic Family

5

### 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...

sevyharris

### Motivation In some cases, in particular for surface systems, it is advantageous to exclude the training data for a given family, and only rely on the more general rules....

ChrisBNEU