ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Change Input File Format from `.py` to `.yaml` #2634

Open JacksonBurns opened 8 months ago

JacksonBurns commented 8 months ago

Motivation or Problem

Right now to run RMG, users write a functional Python script which is then actually executed (using exec) by RMG to load the requested reactors, species etc. into memory. The problems with this are:

Desired Solution

I mentioned in #2633 that the Green group has been planning to switch the input file format to YAML, and with the opening of #2633 it seems like a good time to announce this formally.

In line with cantera, RMS, and so many other modern tools, users will specify their simulation setup in a yaml format like:

 - reactor:
    - type: simple
    - temperature: 200 K
 - species:
    - smiles: C
    - smiles: CC
 - constraints:
    - max_size: 4

which will then be loaded by RMG.

Potential Alternatives

The easy thing to do would be to just not do this, but for the outlined reasons this is a bad idea.

etc.

jonwzheng commented 8 months ago

This is a great initiative and I'm on board with this. A couple of initial thoughts:

github-actions[bot] commented 5 months ago

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

github-actions[bot] commented 2 months ago

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

JacksonBurns commented 2 months ago

Should probably reformat this as a RIP