OpenFreeEnergy / OpenFreeEnergy/openfe
Create a `BarostatSettings` class
Open
Nobody has claimed this yet.
2.0
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Currently, barostat related settings are specified in the integrator_settings. In OpenFE 2.0 it would be great to have a separate barostat_settings class.
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 how the current barostat-related settings are represented within integrator_settings and trace where they are consumed. Define the scope and behavior of a separate BarostatSettings class for OpenFE 2.0, then verify that barostat configuration is no longer specified through integrator_settings.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100