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Move structural analysis methods to child classes in SepTop Protocol - #2049

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IAlibay wants to merge 9 commits into
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issue-2041
Open

Move structural analysis methods to child classes in SepTop Protocol#2049
IAlibay wants to merge 9 commits into
mainfrom
issue-2041

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@IAlibay

@IAlibay IAlibay commented Jun 29, 2026

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Fixes #2041

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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@hannahbaumann

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pre-commit.ci autofix

@hannahbaumann
hannahbaumann marked this pull request as ready for review August 14, 2026 09:45
Comment thread news/septop-abstract-analysis.rst Outdated

**Changed:**

* The per-phase trajectory analysis in the SepTop protocol is now run

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I wouldn't include a news item for this - it's an internal re-arrangement for somewhat private unit methods. Putting it in the human-readable changelog is probably more likely to confuse users than anything else.

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Ok, I removed it!

@codecov

codecov Bot commented Aug 14, 2026

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Codecov Report

❌ Patch coverage is 98.27586% with 1 line in your changes missing coverage. Please review.
✅ Project coverage is 90.58%. Comparing base (d8a6d37) to head (a0739d6).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/openfe/protocols/openmm_septop/base_units.py 75.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2049      +/-   ##
==========================================
- Coverage   95.19%   90.58%   -4.62%     
==========================================
  Files         213      213              
  Lines       21104    21138      +34     
==========================================
- Hits        20091    19147     -944     
- Misses       1013     1991     +978     
Flag Coverage Δ
fast-tests 90.58% <98.27%> (?)
slow-tests ?

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@hannahbaumann
hannahbaumann requested a review from jthorton August 14, 2026 10:40
@hannahbaumann hannahbaumann self-assigned this Aug 14, 2026
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No API break detected ✅

View workflow run

Griffe output
$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main

$ griffe check "openfecli" -s src --no-inspection --no-color --verbose -a origin/main

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Successfully merging this pull request may close these issues.

Move _run_solvent_analysis and _run_complex_analysis in BaseSepTopAnalysis class to relevant parent class

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