OpenFreeEnergy / OpenFreeEnergy/openfe
Make sure we error out if we end up with a System with a net charge
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
In the event that somehow there are no neutralizing ions and we end up with a net charge, we should aim to fail - if under PME conditions.
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 system setup and PME validation paths, then trace how neutralizing ions and net charge are represented. Add an error for a net-charged system under PME and cover the behavior with a focused test; the issue does not name files or existing tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100