ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
ARC should determine reaction path degeneracy and save in the kinetics library
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Determining the reaction path degeneracy, and save it in the kinetics library, will help facilitate adding training reactions. RMG already has the capability to determine it.
Contributor guide
No contributing guide indexed for this repository
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
No file or test is named in the issue. Start by locating ARC's reaction-path degeneracy handling and kinetics-library writing, then compare them with RMG's existing capability. Confirm how training reactions are represented and verify that the computed degeneracy is persisted in the kinetics library.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend, data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100