ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Feature: Should have an option to calc thermo of all species accesible in a flux diagram at a certain tolerance
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
In addition to species selection by SA, we should also select by flux. E.g., generate a flux diagram at a requested tolerance and add all the included species to the calc list.
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 the existing species selection by sensitivity analysis and the flux-diagram generation path. Determine how a requested tolerance identifies accessible species, then define how those species should be added to the calculation list and verify the behavior with coverage for a generated diagram at that tolerance.
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
- Mostly clear
- Newbie friendliness
- 35/100