ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Recently published data may improve our database
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
We should keep an eye on the proceedings of the upcoming combustion symposium for new data that we should add as reaction libraries, rate rules, training reactions, thermo libraries, or whatever else. For example:
"Kinetics of 1-butyl and 2-butyl radical reactions with molecular oxygen: Experiment and theory"
Publication date: Available online 7 July 2018
Source: Proceedings of the Combustion Institute
Author(s): Arkke J. Eskola, Timo T. Pekkanen, Satya P. Joshi, Raimo S. Timonen, Stephen J. Klippenstein
Based on the abstract this has some improved and potentially important kinetics
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 reviewing the cited combustion symposium paper and its abstract to determine whether its kinetics should be incorporated. The issue names possible targets—reaction libraries, rate rules, training reactions, and thermo libraries—but no files, tests, or entry points. Done would require deciding the appropriate database representation and adding the validated data.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100