ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Auto-correct RMG termination criterion
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- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
I ran a model generation with T3 with the following RMG termination criteria:
termination_rate_ratio: 0.001
termination_time: [60, 's']
RMG terminated once it reached the termination_rate_ratio:
At time 2.7169e-10 s, reached target termination RateRatio: 0.0009957255199092255
This is obviously not the intended behavior, since RMG terminated after less than a simulated time of a nano second only
We could add a minimal termination time to T3, and if some criterion causes it to terminate prematurely, T3 should modify that criterion and re-run RMG.
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 locating T3's handling of RMG termination criteria and the code that launches or reruns RMG. Reproduce the YAML case with T3 and verify that a premature termination is prevented or the criterion is adjusted before rerunning; done means RMG no longer stops before the intended minimum time.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100