OpenFreeEnergy / OpenFreeEnergy/feflow
Extend protocols results with helpful quantities for analysis
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
It is useful to think about appending to the protocol results values or quantities that are expected to be needed for the analysis.
Candidates of such quantities could be:
- Convergence of the free energy estimate (time series of FE)
- Mixing of replicas (for the Repex protocol)
Others?
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
No files, tests, or entry points are named. Start by reviewing how protocol results are currently represented and how analysis consumes them, then define the required quantities, including free-energy convergence and replica mixing. Done means the selected analysis quantities are agreed and exposed in protocol results with coverage for their expected use.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100