ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
importChemkinLibrary not user friendly
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Most users wont go into rmgpy/chemkin.py and write print statements where needed in order to 'debug' their chemkin mechanism formatting errors or mismatches with expectations of RMG. It would be nice to see what the offending species, reaction, thermo entry, etc., is to make it easier for users to use this tool.
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 with importChemkinLibrary in rmgpy/chemkin.py and trace how Chemkin formatting errors or mismatches are currently reported. Reproduce an import failure and identify where the offending species, reaction, or thermo entry is available; done means users can see the relevant entry without adding print statements.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- developer-experience
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100