ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Feature: If a species was computed in a previous iteration, search for its Arkane YAML file
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
If a species was computed in a previous iteration and participates in a reactions sent for computation, search for its Arkane YAML file and send it to ARC in the current iteration
If the species is in a library, and was already sent to ARC for computing a reaction, and is now sent again in a new iteration, there will be no YAML file. So consider sending the flag "don't include in lib" instead of the fag "compute_thermo", and make sure an Arkane YAML file is saved.
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
No files or tests are named. Start by tracing how iterations send species and reactions to ARC, then inspect the library-handling path and where Arkane YAML files are saved. Done means previously computed species can be found and their YAML sent in a later iteration, while the library case uses the requested flag and still saves the YAML.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100