OpenFreeEnergy / OpenFreeEnergy/openfe
Network status for local runs
Open
Nobody has claimed this yet.
cli
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
It would be great to query the status of a network given the AlchemicalNetwork JSON file and a list of all of the current results files running locally via quickrun. The function should print some stats like the current number of complete vs expected calculations and highlight any errored edges that might need restarting.
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 quickrun entry point and the code that reads AlchemicalNetwork JSON files and local results files. Clarify the status output and error cases, then verify that the feature reports complete versus expected calculations and identifies errored edges needing restart.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli, tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100