OpenFreeEnergy / OpenFreeEnergy/openfe
Add retries option when charging molecules
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
While generating charges for the ptp1b ligands via the CLI, some repeatedly failed due to random errors, causing all charged ligands to be lost and calculated again until they all worked.
Describe the solution you'd like
It would be great to automatically retry X times where this is a user option before failing completely and possibly writing out the charges that were successful if it still fails after X attempts.
Describe alternatives you've considered
Additional context
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 at the CLI workflow that generates charges for ligands and trace how failures currently cause all charges to be recalculated. Define the user-facing retry count and what happens to successful charges when retries are exhausted, then verify both repeated failures and partial results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100