ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Consider SA when restarting
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Currently we restart T3 considering the existing RMG and ARC runs. But we don't consider already executed SA runs, and we just re-run then. We should.
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
Trace the restart handling that currently considers existing RMG and ARC runs, then identify how already executed SA runs are represented and checked. Done means restarting T3 recognizes completed SA runs and does not rerun them; verify the behavior against the existing restart workflow.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100