ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
PAH thermo library
Open
Nobody has claimed this yet.
Topic: Aromatics
Topic: Thermo
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
We should consider creating a thermo library out of the following recent work:
https://doi.org/10.1016/j.combustflame.2022.112159
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 by reading the linked Combustion and Flame paper (doi.org/10.1016/j.combustflame.2022.112159) and inspect the repository's existing thermo libraries. The issue names no files, entry points, or tests; completion criteria for turning the reported work into a PAH thermo library must be clarified before implementation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100