OpenFreeEnergy / OpenFreeEnergy/openfe
Dry option for quickrun
Open
Nobody has claimed this yet.
cli
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
It's quite common to need to dry run a bunch of transformations before submitting them for simulations properly. Amongst other things, it allows you to do a quick sanity check that everything is working as intented.
It would be good if quickrun allowed for this.
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 by locating the quickrun entry point and tracing how transformations are submitted for simulations. Clarify which sanity checks a dry run should perform and ensure it does not submit simulations; done means users can invoke quickrun in dry mode and receive useful validation results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100