OpenFreeEnergy / OpenFreeEnergy/feflow
Enable settings for choosing partial charge generation method
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
We need a setting to be able to choose the method to use for assigning partial charges to small molecule components.
This is in line with #33 , just making a separate issue for this feature to make it more modular when merging the changes.
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
Start by reviewing issue #33 and the repository's existing settings and partial-charge generation entry points. The work is complete when a setting allows users to choose the partial-charge assignment method and the corresponding behavior is covered by the project's tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100