ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Library duplicate reactions not of Arrhenius and PDepArrhenius type
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Loading the entire kinetic library database results in several warnings of:
Warning: Only Arrhenius and PDepArrhenius kinetics supported for duplicate reactions.
For the following libraries:
- NOx2018
- JetSurF1.0
- JetSurF2.0
- primarySulfurLibrary
- CurranPentane
- Nitrogen_Glarborg_Gimenez_et_al
- Klippenstein_Glarborg2016
This probably means that some reactions from these libraries aren't being loaded as intended by the library author/importer.
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
Reproduce loading the entire kinetic library database and trace the warning about duplicate reactions that are not Arrhenius or PDepArrhenius. Inspect how the listed libraries are imported and how those reactions are handled; done means the intended reactions load correctly without these warnings.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100