OpenFreeEnergy / OpenFreeEnergy/openfe
add n_repeats option to task-based setup
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
when creating a task graph from an alchemical network (here), we should add an option to create multiple repeats with an n_repeats:int argument.
Contributor guide
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 in src/openfe/orchestration/exorcist_utils.py at the task-graph creation code linked in the issue, and inspect how the alchemical network is converted into tasks. Add the n_repeats:int option so the requested number of repeats is created, then verify the resulting task graph contains the expected repeats using the existing project tests or checks.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Active
- Clarity
- Mostly clear
- Newbie friendliness
- 72/100