ReactionMechanismGenerator / ReactionMechanismGenerator/T3
T3 should use Arkane YAML files where possible
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
After the 1st iteration, if T3 tries to compute a rate for a new reaction that involves one or more species that were already computed, it spawns all jobs related to that species, which is redundant and might take a lot of time.
Instead, it should always keep Arkane YAML file paths for each species it computed (thermo or one that participates in a reaction), and use these instead of spawning jobs for these species.
Contributor guide
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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 tracing T3's first-iteration handling for species and reactions, focusing on where Arkane YAML paths are produced and where jobs are spawned. The change is complete when previously computed species reuse their stored thermo or reaction YAML paths and no redundant jobs are created for them.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 42/100