ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Kinetics families that still need to be updated following Cd/CO/CS changes
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
While running a job, I found that the Intra_R_Add_Exocyclic famiily still needs to be updated following the changes in #107. RMG cannot match C=S at all.
This may already be on Nathan's todo list (@nyee ), but I'm putting it here so it's not forgotten.
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
Review the changes in issue #107 and inspect the Intra_R_Add_Exocyclic kinetics family. Reproduce the reported inability to match C=S, then update that family so RMG can match the functionality described in the issue.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100