ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Refit ATG
Open
Nobody has claimed this yet.
Complexity: Low
Topic: Kinetics
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Currently rate trees generated from ATG are not refit automatically so they need to be refit whenever new training reactions are added. As a to-do item for the next RMG hackathon, we should refit the Birad_recombination family so the rate rules incorporate training reactions from PR #330
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
Review PR #330 and trace the ATG refitting path for the Birad_recombination family. Confirm how rate trees are generated and refit, then verify that the resulting rate rules incorporate the training reactions from that pull request.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 42/100