ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Use species .yml files if already used in previous computations
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Is your feature request related to a problem? Please describe.
In different iterations T3 may send reactions to be computed that involve species which participated in previously computed reactions. This will cause ARC to compute the species twice, which is inefficient.
Describe the solution you'd like
T3 should check if a species was already computed, and if so use the respective Arkane YAML file when passing the info to ARC.
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 tracing how T3 passes reactions and species to ARC, then inspect how results from previous computations are recorded and how Arkane YAML files are selected. The change is complete when a species already computed in an earlier iteration is passed using its existing Arkane YAML file and is not computed again.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100