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Add validate method for SepTop#1946

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IAlibay merged 8 commits intomainfrom
septop_validate
Apr 17, 2026
Merged

Add validate method for SepTop#1946
IAlibay merged 8 commits intomainfrom
septop_validate

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@IAlibay IAlibay commented Apr 17, 2026

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 17, 2026

pre-commit.ci autofix

@IAlibay IAlibay marked this pull request as ready for review April 17, 2026 13:11
@IAlibay IAlibay requested a review from hannahbaumann April 17, 2026 13:11
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A lot of the changes here are just me moving tests into other files - this is mainly so that it's easier to know where things are. I'm following a system close to what the AFE and hybrid top protocols have moved to. Happy to shuffle things as necessary though!

raise ValueError(errmsg)

@staticmethod
def _validate_alchemical_components(alchemical_components: dict[str, list[Component]]) -> None:
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I merged this with validate_endstates to match how we're doing it in the AFE protocol. We also don't need to do the whole alchemical_components thing anymore since we have the diff method from gufe.

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IAlibay commented Apr 17, 2026

pre-commit.ci autofix

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No API break detected ✅

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codecov Bot commented Apr 17, 2026

Codecov Report

❌ Patch coverage is 96.02273% with 7 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.65%. Comparing base (528a597) to head (a302774).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
...ts/protocols/openmm_septop/test_septop_settings.py 92.59% 4 Missing ⚠️
...nfe/protocols/openmm_septop/equil_septop_method.py 89.28% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1946      +/-   ##
==========================================
- Coverage   94.72%   90.65%   -4.08%     
==========================================
  Files         208      210       +2     
  Lines       18779    18808      +29     
==========================================
- Hits        17789    17050     -739     
- Misses        990     1758     +768     
Flag Coverage Δ
fast-tests 90.65% <96.02%> (?)
slow-tests ?

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Thanks @IAlibay , this looks great!

@IAlibay IAlibay merged commit b501e2e into main Apr 17, 2026
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@IAlibay IAlibay deleted the septop_validate branch April 17, 2026 14:45
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2 participants