RMG-Py

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Range of Temperature

10

Hello I was reading the paper recently published on RMG 3.0 and I noticed the model can be run for a temperature range instead of a single temperature. To give...

ysadat7

### 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...

sevyharris

Potential bug with pruning and pdep

7

### Bug Description I encountered an error message during pdep network exploration in an RMG job: ``` Traceback (most recent call last): File "/home/mjliu/Code1/RMG-Py/rmg.py", line 173, in main() File "/home/mjliu/Code1/RMG-Py/rmg.py",...

mliu49

Undesirable behavior of to_smiles

2

@lily90502 ### Bug Description Getting wrong SMILES of oxygen atom when loading data from database.kinetics.families ### How To Reproduce Here is the code: ``` from rmgpy import settings from rmgpy.data.rmg...

IannLiu

### Motivation or Problem Arkane: Thermo temperature user defined Tmin and Tmax (for tabulated data) required - NASA polynomial fit Tmin, Tmax and Tbreak/mid user defined required ### Desired Solution...

sthakrish

Assertion error -6 (Graphviz on macOS)

4

### Bug Description This issue was found to be with `graphviz version 2.38.0` on `macOS Big Sur (version 11.4)`, as outlined in [an issue opened on PyDot.](https://github.com/pydot/pydot/issues/270) Using `graphviz version...

mbprend

RMG simulation is stuck and does not move any further

10

### Bug Description I am trying to simulate the mechanism for higher hydrocarbon compounds. However, I noticed that the simulation is stuck and does not move further. There is no...

shikharnigam8

### 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...

sevyharris

Unable to read the kinetic families

2

It is showing unrecognized item in list of families. 

Sthiti96

Different transport properties

1

I compared transport properties i got from rmg job with transport properties from rmg.mit.edu database ``` Ar 0 136.501 3.330 0.000 0.000 0.000 ! NIST_Fluorine He 0 10.200 2.576 0.000...

Jakubanoo