ReactionMechanismGenerator / ReactionMechanismGenerator/T3
T3 should (optionally) to determine RMG move to core tolerances on its own
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Currently users specify a tol list
It would be great if we also allow some schemes where like an adaptive grid, T3 tries some high tolerances, and gradually lowers them on its own until the observable predictions converge. We could maybe allow "fast", "slow" and "adaptive" schemes to determine the next tol value.
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
Start by tracing T3's current tol-list handling and the RMG move-to-core workflow. Define how the fast, slow, and adaptive schemes choose tolerances and what observable-prediction convergence means, then add focused tests for the selected behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend, performance
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100