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Add Analysis unit for Septop#1937

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IAlibay wants to merge 43 commits intomainfrom
septop_analysis_unit
Open

Add Analysis unit for Septop#1937
IAlibay wants to merge 43 commits intomainfrom
septop_analysis_unit

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@IAlibay IAlibay commented Apr 15, 2026

Fixes #1917

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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IAlibay commented Apr 16, 2026

pre-commit.ci autofix

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IAlibay commented Apr 16, 2026

pre-commit.ci autofix

@IAlibay IAlibay marked this pull request as ready for review April 16, 2026 23:48
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IAlibay commented Apr 19, 2026

pre-commit.ci autofix

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codecov Bot commented Apr 20, 2026

Codecov Report

❌ Patch coverage is 89.21348% with 48 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.45%. Comparing base (7959cc6) to head (56320a8).

Files with missing lines Patch % Lines
src/openfe/protocols/openmm_septop/base_units.py 76.57% 26 Missing ⚠️
...ts/protocols/openmm_septop/test_septop_protocol.py 77.77% 12 Missing ⚠️
.../tests/protocols/openmm_septop/test_septop_slow.py 0.00% 3 Missing ⚠️
src/openfecli/commands/gather_septop.py 66.66% 3 Missing ⚠️
src/openfe/protocols/openmm_septop/septop_units.py 92.00% 2 Missing ⚠️
...cols/openmm_septop/test_septop_protocol_results.py 98.85% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1937      +/-   ##
==========================================
- Coverage   94.78%   90.45%   -4.34%     
==========================================
  Files         210      214       +4     
  Lines       18841    18968     +127     
==========================================
- Hits        17859    17158     -701     
- Misses        982     1810     +828     
Flag Coverage Δ
fast-tests 90.45% <89.21%> (?)
slow-tests ?

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Thanks @IAlibay , this looks great, just left some small comments.

Comment thread src/openfe/protocols/openmm_septop/base_units.py Outdated
Comment thread src/openfe/protocols/openmm_septop/base_units.py
Comment thread src/openfe/protocols/openmm_septop/base_units.py Outdated
Comment thread src/openfe/protocols/openmm_septop/septop_protocol_results.py Outdated
Comment thread src/openfe/protocols/openmm_septop/septop_protocol_results.py Outdated
Comment thread src/openfe/protocols/openmm_septop/equil_septop_method.py Outdated
Comment thread src/openfe/protocols/openmm_septop/equil_septop_method.py Outdated
Comment thread src/openfe/protocols/openmm_septop/septop_units.py Outdated
Comment thread src/openfe/tests/protocols/openmm_septop/test_septop_protocol_results.py Outdated
@hannahbaumann hannahbaumann self-assigned this Apr 20, 2026
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IAlibay commented Apr 22, 2026

pre-commit.ci autofix

@IAlibay IAlibay requested a review from hannahbaumann April 22, 2026 12:43
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No API break detected ✅

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Thanks @IAlibay , lgtm! Is the failing codecov something we should be concerned about or is this related to slow tests?

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Add Analysis unit to SepTop

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