OpenFreeEnergy / OpenFreeEnergy/feflow
Fail when multiple alchemical components are detected
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
For the protein mutation protocol we expect things to fail when multiple alchemical components are provided by the user. I think this is probably something that would be enforced in the other protocols as well, so far.
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 locating the protein mutation protocol and how it handles user-provided alchemical components. Compare the other protocols to determine whether the same validation is expected there. Done means inputs containing multiple alchemical components fail consistently, with tests covering the affected protocols.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100