RMG-Py

RMG-Py copied to clipboard

I installed RMG few days ago following the steps explained in the RMG website. I ran successfully the minimal example, then I tried to run the 1,3-hexadiene pyrolysis example. However,...

AhmedAAman

Hi, I am trying to merge two models with the script in RMG-Py/scripts. This time it seems that it's the problem of isomorphism. I am confused since I think RMG...

NUSCondy

Adding halogens kinetics (twin with DB)

4

This PR is a simultaneous with https://github.com/ReactionMechanismGenerator/RMG-database/pull/515 It adds a commit to swap labels for halogen abstraction reactions since these families are their own reverse (similar to h abstraction). It...

davidfarinajr

Merge Models: list out of range

2

Hi, I am trying to merge two models with the scripts in RMG-Py. However, it seems that I always encountered the problem: list out of range. First I tried with...

NUSCondy

Invalid k(E) at high T for BM rate rule estimate

1

@ChrisBNEU and I are testing my halogens pdep PR with the [1,3-hexadiene pyrolysis](http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/examples.html#hexadiene-pyrolysis) example (without mopac). RMG is crashing on main branch with this error ``` Warning: For path reaction...

davidfarinajr

Save labeled adjacency lists of all reactions

8

### Motivation or Problem For third-party tools wishing to calculate reactions, eg. via automated TST calculations, it's helpful to have adjacency lists of reactant and product structures, with the atom...

rwest

Improvements needed to importChemkinLibrary.py and loadChemkinFile()

1

As highlighted by #1581 and #1582, there are a number of improvement which should be made to `importChemkinLibary.py` and the Chemkin file parser. Note that `importChemkinLibrary.py` is located in `RMG-database/scripts`,...

mliu49

### Bug Description Sampled molecule made from a node that needs to be in ring is not in ring. See PR #2232 for details. ### How To Reproduce Run Bimolec...

hwpang

Output Cantera YAML files directly.

6

### Motivation or Problem Currently RMG can only output mechanisms in CHEMKIN format. We then translate them into Cantera's CTI format using the ck2cti script. 1. Cantera is no longer...

rwest

to_rms issue

9

Hi @alongd , This issue seems to be related with RMS module. I have tried two different tests, one use AramcoMech_2.0 and the other is an example case. Both encountered...

NUSCondy