ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py
Need to fix PDep SA units in Arkane
Open
Nobody has claimed this yet.
bug
Good First Issue
- Dominant language
- Python
- Stars
- 530
- Forks
- 260
- Avg merge
- 3d 1h
- Merged PRs (30d)
- 8
Description
Bug Description
Arkane reports SA coefficients of PDep reactions, yet the units are reported in J/mol. I think it should be mol/J instead.
We should also consider adding these units to the text file output as well.
Additional Context
This line should be modified
Contributor guide
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 at arkane/sensitivity.py around line 477 and inspect how PDep sensitivity coefficients are formatted. Update the reported units from J/mol to mol/J, then check the text-file output path mentioned in the issue and ensure its units are considered consistently.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 58/100