ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Make sure that reaction families appear in reccomended.py
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Not all families in the RMG-db appear in the recommended.py file.
I'm not sure whether this is on purpose or not, but it is worthwhile to check.
For example, the H2_Loss family seems very reasonable and beneficial for models, yet it is never used by RMG unless explicitly asked for by the user in the input file.
I think it should be added to default and ch_pyrolysis. It is also a good idea to go over all of our families and see that they are included in recommended.py appropriately.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with input/kinetics/families/recommended.py and compare its default and ch_pyrolysis lists with the reaction families in the RMG database. Review whether omitted families, including H2_Loss, should be recommended, then update the lists so each family is included appropriately and verify the resulting recommendations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 42/100