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SepTop: slightly refactor _execute calls#1930

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IAlibay merged 5 commits intomainfrom
septop_execute_refactor
Apr 9, 2026
Merged

SepTop: slightly refactor _execute calls#1930
IAlibay merged 5 commits intomainfrom
septop_execute_refactor

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@IAlibay IAlibay commented Apr 8, 2026

Fixes #1919

Main tasks:

  • Moved _execute back into the base units.
  • Move deserialization back into _execute rather than run

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 8, 2026

pre-commit.ci autofix

@IAlibay IAlibay marked this pull request as ready for review April 8, 2026 14:30
@IAlibay IAlibay changed the title [WIP] SepTop: slightly refactor _execute calls SepTop: slightly refactor _execute calls Apr 8, 2026
@IAlibay IAlibay requested a review from hannahbaumann April 8, 2026 14:30
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codecov Bot commented Apr 8, 2026

Codecov Report

❌ Patch coverage is 80.76923% with 5 lines in your changes missing coverage. Please review.
✅ Project coverage is 91.34%. Comparing base (fab07ca) to head (29f2b7a).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/openfe/protocols/openmm_septop/base.py 58.33% 5 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1930      +/-   ##
==========================================
- Coverage   94.60%   91.34%   -3.27%     
==========================================
  Files         206      206              
  Lines       18296    18285      -11     
==========================================
- Hits        17309    16702     -607     
- Misses        987     1583     +596     
Flag Coverage Δ
fast-tests 91.34% <80.76%> (?)
slow-tests ?

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Thanks @IAlibay , lgtm! The missing lines in codecov are probably covered by a slow test?

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IAlibay commented Apr 9, 2026

Thanks @IAlibay , lgtm! The missing lines in codecov are probably covered by a slow test?

Just looked and that's indeed the case. It's the five lines in the execute call 😅. They will only get called when you do the integration tests.

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github-actions Bot commented Apr 9, 2026

No API break detected ✅

@IAlibay IAlibay merged commit c60db06 into main Apr 9, 2026
9 of 10 checks passed
@IAlibay IAlibay deleted the septop_execute_refactor branch April 9, 2026 10:21
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SepTop: unify execute / run behaviour with hybrid and AFE protocols

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