Exorcist & Warehouse Integration Plan

[atravitz]

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

• epic: add warehouse #1864: needs user-facing docs, but otherwise is unblocked
• feat: filesystem exorcist worker  #1833: downstream of epic: add warehouse #1864, example exorcist implementation that uses a filesystem warehouse and therefore is not blocked by Epic: context & storage gufe#753.
• filesystem warehouse usability improvements #2155: usability changes needed for # 2114
• PR add results handling for new worker-based execution #2114: adding results handling to the above proof-of-concepts

CLI functionality:

• PR add exorcist status check cli command #2156 : status checking, pretty simple task db query
• add results gathering CLI compatible with warehouse #2164: CLI results gathering - this might require some coordination with ResultsNetwork to avoid duplication of effort
• add separate CLI command for generating a task db and warehouse from alchemical network #2165: rewrite example warehouse planning CLI to match new API once # 1864 is merged.

new features, breaking changes:

• Epic: context & storage gufe#753: these are the breaking changes.
• update exorcist to use new gufe storage (breaking change) #2073: After Epic: context & storage gufe#753) are made, we can then go back to the code touched by epic: add warehouse #1864 to take full advantage of the new context & storage objects. This will be a breaking change in openfe.

[atravitz]

note: OpenFreeEnergy/gufe#753 include context and storage docs, but some bits of those docs should be pulled into gufe main sooner. E.g. ExternalResource