OpenFreeEnergy / OpenFreeEnergy/openfe
Exceptions in structural analysis
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
If there are any errors raised in the structural analysis, we check for any bare Exception and return a structural_analysis_error with the error message (we don't want the unit itself to fail). We should look into which exceptions we are covering and change this to more specific exception types. This is both in the hybrid topology and SepTop protocols.
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 structural analysis error handling in the hybrid topology and SepTop protocols. Identify which bare Exception cases are currently covered and determine the more specific exception types to handle, while preserving the structural_analysis_error result and its message instead of letting the unit fail.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 52/100