ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Multiple thermo estimators
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
T3 should have multiple thermo estimators (ML?), and should quickly estimate thermo for all species in the model, flagging outliers (and recalculating them).
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
The issue names no files, tests, or entry points. Start by locating T3's existing thermochemistry estimation flow and how species are represented; then define what multiple estimators, outlier detection, recalculation, and completion across all model species should mean, with tests covering the agreed behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- machine-learning, python
- Domain
- data, machine-learning
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100