OpenFreeEnergy / OpenFreeEnergy/openfe
use cinnabar for dg calculation in gather
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
as raised by @hannahbaumann - this functionality in gather predates the femap implementation in cinnabar, and we could (should) be using that instead.
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 gather's existing dG calculation and compare it with cinnabar's femap implementation. Confirm the expected inputs and outputs, then update gather to use that implementation and run the relevant gather tests. Done means gather uses the cinnabar functionality without changing its expected results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100