ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
ts yaml from ARC jobs
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Good first issue
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
While currently ARC can't do ts yaml, once arkane_ts_yaml is merged on RMG-Py it still won't be able to generate ts yaml because it isn't providing arkane with proper molecule objects for each reactant and product.
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 by tracing ARC's transition-state YAML generation and the molecule objects it passes to Arkane for each reactant and product. Compare the expected handoff after arkane_ts_yaml is merged; done means ARC can generate valid TS YAML from ARC jobs with proper molecule objects.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100