OpenFreeEnergy / OpenFreeEnergy/openfe
Exorcist & Warehouse Integration Plan
Open
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
This is a meta-issue to outline the order in which PRs should be merged, and what (if any) work needs to be done.
In general, my intention is to write user-facing docs for each item, request sign-off by @ethanholz (at minimum, to ensure the code is fully handed off), then consider these ready for merging.
new features, non-breaking changes: Epic #2113
- #1864: needs user-facing docs, but otherwise is unblocked
- #1833: downstream of #1864, example exorcist implementation that uses a filesystem warehouse and therefore is not blocked by https://github.com/OpenFreeEnergy/gufe/pull/753.
- https://github.com/OpenFreeEnergy/openfe/pull/2155: usability changes needed for # 2114
- PR #2114: adding results handling to the above proof-of-concepts
CLI functionality:
- PR #2156 : status checking, pretty simple task db query
- #2164: CLI results gathering - this might require some coordination with ResultsNetwork to avoid duplication of effort
- #2165: rewrite example warehouse planning CLI to match new API once # 1864 is merged.
new features, breaking changes:
- https://github.com/OpenFreeEnergy/gufe/pull/753: these are the breaking changes.
- #2073: After https://github.com/OpenFreeEnergy/gufe/pull/753) are made, we can then go back to the code touched by #1864 to take full advantage of the new context & storage objects. This will be a breaking change in openfe.
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.
Assessment
This issue has not been assessed yet.