OpenFreeEnergy / OpenFreeEnergy/feflow
Add tests for different solvent box types for NECycling Protocol
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
With 1.1.0 we can do different box types, we should add tests that make sure this works.
Contributor guide
No contributing guide indexed for this repository
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
Locate the existing NECycling Protocol implementation and its current tests, then review how solvent box types are passed to the protocol. Identify the supported box types introduced in version 1.1.0 and add coverage demonstrating that each is handled correctly; the tests should pass for all supported types.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100