[WIP] exorcist docs

[atravitz]

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

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.
• Filled in the AI generated code disclosure.

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).

• GPU integration tests
• example notebook testing
• packaging tests: run this for any large feature PRs or PRs that add test data.

Developers certificate of origin

• I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.

[github-actions]

🚨 API breaking changes detected! 🚨

View workflow run

Griffe output

$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main
src/openfe/storage/metadatastore.py:0: <module>:
Public object was removed

src/openfe/storage/resultserver.py:0: <module>:
Public object was removed

src/openfe/storage/resultclient.py:0: <module>:
Public object was removed

src/openfe/tests/storage/test_metadatastore.py:0: <module>:
Public object was removed

src/openfe/tests/storage/test_resultclient.py:0: <module>:
Public object was removed

src/openfe/tests/storage/test_resultserver.py:0: <module>:
Public object was removed


$ griffe check "openfecli" -s src --no-inspection --no-color --verbose -a origin/main
src/openfecli/commands/plan_rbfe_network.py:121: plan_rbfe_network(warehouse):
Parameter was added as required

[codecov]

Codecov Report

❌ Patch coverage is 96.06599% with 31 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.77%. Comparing base (11d44fc) to head (008d469).
⚠️ Report is 5 commits behind head on feat/warehouse.

Files with missing lines	Patch %	Lines
src/openfe/orchestration/__init__.py	88.09%	15 Missing ⚠️
src/openfecli/commands/worker.py	93.75%	4 Missing ⚠️
src/openfe/storage/warehouse.py	83.33%	3 Missing ⚠️
src/openfe/tests/orchestration/test_worker.py	98.43%	3 Missing ⚠️
src/openfecli/plan_alchemical_networks_utils.py	87.50%	3 Missing ⚠️
src/openfe/tests/orchestration/conftest.py	97.22%	1 Missing ⚠️
.../openfe/tests/orchestration/test_exorcist_utils.py	99.29%	1 Missing ⚠️
src/openfecli/commands/plan_rbfe_network.py	80.00%	1 Missing ⚠️

Additional details and impacted files

@@                Coverage Diff                 @@
##           feat/warehouse    #2076      +/-   ##
==================================================
+ Coverage           90.42%   90.77%   +0.35%     
==================================================
  Files                 208      216       +8     
  Lines               20177    21070     +893     
==================================================
+ Hits                18245    19127     +882     
- Misses               1932     1943      +11     

Flag	Coverage Δ
fast-tests	90.77% <96.06%> (+0.35%)	⬆️

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[ethanholz]

Just a few comments but nothing blocking merge.

[ethanholz]

I wonder if it might be worth adapting this to Python because it is not pleasant to read (even though it is my code lol)

[atravitz]

I think that makes sense given our target audience!

[ethanholz]

Are there any questions on this piece?

[atravitz]

yes, but we should probably move that to the warehouse PR