How to run?

[rwest]

Do I need to be on specific branches of RMG-Py? RMG-database? RMS?
And if RMS needs to be something special, how do I compile it and get it linked with RMG? (or do we run them independently? generate the "grand" model first in RMG with the for_rmg version of RMS, then switch to a bespoke RMS for the simulations?)

Some instructions (could be in a README) would help.

p.s., maybe we should trasfer ownership of the "original" repo to comocheng organization?

[rwest]

@Torrie01 maybe you could add the README (or tell me what to put in it). I'm adding this comment and mentioning you in it because you may not be notified otherwise, of issues opened on Su's repository.

[ssun30]

Here are the branches I used for running the RMS simulations:

RMG-Py
RMG-database
RMS

I have transferred the ownership of CO2_RR_RMG repo to comocheng under CO2RR

I will add the grand model generation input files to this repo soon. I will try to add the DFT workflow and convert the notebooks to Jupytext to make them easier to read on Github, but that would take some time.

[ssun30]

Because of the performance issue with RMG-RMS interface, I recently changed my setup for generating the grand models. I fell back to Python 3.7 and Julia 1.9 for these:

This is the last RMG head before we switched to Python 3.9 and Julia 1.10
The CO2RR RMG-database branch is unaffected.
This is the last RMS head before we switched to Python 3.9 and Julia 1.10.

Unfortunately, we have to fix that performance issue before we can move on from these branches. I created a separate RMG_Electrocat_Py37 environment on Explorer. Make sure to use the old method of installing RMS (see RMG-Py 3.1.0 instructions) and switch to Julia 1.9.

My recommendation is keeping the Python 3.7/Julia 1.9 environment on Explorer for model generation only and a Python 3.9/Julia 1.10 environment locally to run the simulations.

[ssun30]

Here is my latest of the latest folder for my results presented at AIChE and my dissertation. The two rms files in that folder are the latest stable versions that could solve without problems in RMS.

[rwest]

Thanks.
I ran with your suggestion of converting the notebooks with Jupytext. There still might be some rough edges. But I put it in #3