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feat: exorcist worker #1833

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ethanholz wants to merge 15 commits intoOpenFreeEnergy:feat/warehousefrom
ethanholz:feat/exorcist
Open

feat: exorcist worker #1833
ethanholz wants to merge 15 commits intoOpenFreeEnergy:feat/warehousefrom
ethanholz:feat/exorcist

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@ethanholz
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@ethanholz ethanholz commented Feb 7, 2026

Adds support for a Filesystem-backed exorcist worker that can run ProtocolUnits from an AlchemicalNetwork. Adding @atravitz and @IAlibay for reference. Still in progress but sharing for the initial workflow.

Checklist

  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • Added a news entry, or the changes are not user-facing.
  • Ran pre-commit: you can run pre-commit locally or comment on this PR with pre-commit.ci autofix.

Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).

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codecov bot commented Feb 7, 2026

Codecov Report

❌ Patch coverage is 97.55179% with 13 lines in your changes missing coverage. Please review.
⚠️ Please upload report for BASE (feat/warehouse@3acdd18). Learn more about missing BASE report.

Files with missing lines Patch % Lines
src/openfecli/commands/worker.py 88.88% 4 Missing ⚠️
src/openfe/storage/warehouse.py 85.71% 3 Missing ⚠️
src/openfe/tests/orchestration/test_worker.py 97.19% 3 Missing ⚠️
src/openfe/orchestration/__init__.py 97.82% 1 Missing ⚠️
src/openfe/tests/orchestration/conftest.py 97.22% 1 Missing ⚠️
.../openfe/tests/orchestration/test_exorcist_utils.py 99.23% 1 Missing ⚠️
Additional details and impacted files
@@                Coverage Diff                @@
##             feat/warehouse    #1833   +/-   ##
=================================================
  Coverage                  ?   92.36%           
=================================================
  Files                     ?      204           
  Lines                     ?    17712           
  Branches                  ?        0           
=================================================
  Hits                      ?    16360           
  Misses                    ?     1352           
  Partials                  ?        0           
Flag Coverage Δ
fast-tests 92.36% <97.55%> (?)

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@ethanholz ethanholz changed the title [WIP] feat: exorcist worker feat: exorcist worker Feb 11, 2026
@ethanholz ethanholz marked this pull request as ready for review February 11, 2026 21:13
@ethanholz
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Seems I still have some unit testing to finish up, but this should be enough to highlight the use case for interested partners.

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