ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Do compute thermo/kinetic data even if it is present in SOME libraries
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
As discussed offline with @kspieks, if a model is sensitive to a parameter that was derived from an RMG library, in SOME cases we would still like to compute it. Since some libraries do contain estimations, and others are precise, the user should have a handle to specify which library sources are trustworthy or non-trustworthy.
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
No files, tests, or entry points are named. First clarify where users should configure trustworthy and non-trustworthy RMG library sources, which thermo or kinetic data should be recomputed, and how sensitivity affects the decision. Done should mean that selected library-derived values are recomputed while trusted values remain usable.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100