ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Scheduler re-write
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
We'd like to re-write the Scheduler module.
Let's use this issue to discuss desired features (some additional opened issues should be merged into this one).
We'd like it to be "flexible/modular" as @dranasinghe once suggested: so that the user can define the jobs to run and the order in which to execute them. We'll have several recommended pre-configured schemes accessible using a simple keyword.
I'd like to merge the solvation attribute into the level of theory specified for each job type.
We need a final scheme that allows users to calculate the final energy using their own script (also suggested by @dranasinghe)
ARC devs: feel free to add comments
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 reviewing the Scheduler module and the related issues that this discussion proposes merging into it. Clarify the desired job ordering, recommended schemes, level-of-theory handling, and user-supplied final-energy script before implementation; done requires an agreed design and corresponding implementation scope.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100