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Add resuming support in AFE Protocols#1808

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IAlibay merged 18 commits intomainfrom
resume-afe
Mar 17, 2026
Merged

Add resuming support in AFE Protocols#1808
IAlibay merged 18 commits intomainfrom
resume-afe

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@IAlibay IAlibay commented Jan 22, 2026

Fixes #1725
Similar to #1774

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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codecov bot commented Jan 22, 2026

Codecov Report

❌ Patch coverage is 49.53271% with 162 lines in your changes missing coverage. Please review.
✅ Project coverage is 91.18%. Comparing base (d69baa6) to head (bd725ab).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
...fe/tests/protocols/openmm_ahfe/test_ahfe_resume.py 40.09% 124 Missing ⚠️
src/openfe/protocols/openmm_afe/base_afe_units.py 76.66% 14 Missing ⚠️
src/openfe/tests/protocols/conftest.py 64.28% 10 Missing ⚠️
...sts/protocols/openmm_rfe/test_hybrid_top_resume.py 0.00% 8 Missing ⚠️
src/openfe/protocols/openmm_rfe/hybridtop_units.py 33.33% 6 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1808      +/-   ##
==========================================
- Coverage   94.79%   91.18%   -3.62%     
==========================================
  Files         205      206       +1     
  Lines       17957    18247     +290     
==========================================
- Hits        17022    16638     -384     
- Misses        935     1609     +674     
Flag Coverage Δ
fast-tests 91.18% <49.53%> (?)
slow-tests ?

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@IAlibay IAlibay marked this pull request as ready for review March 11, 2026 08:00
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IAlibay commented Mar 11, 2026

pre-commit.ci autofix

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IAlibay commented Mar 11, 2026

pre-commit.ci autofix

return reporter

@staticmethod
def _get_sampler(
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@IAlibay IAlibay Mar 11, 2026

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This method is annoyingly close to the RFE one, but also annoyingly just a bit different.. (because sampler building goes through extra hoops in hybrid topology sims). It might be hard to align them in the future without fixing sampler.create in hybrid topology sims.

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IAlibay commented Mar 12, 2026

pre-commit.ci autofix

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IAlibay commented Mar 12, 2026

pre-commit.ci autofix

Comment thread src/openfe/protocols/openmm_afe/base_afe_units.py
Comment thread src/openfe/protocols/openmm_afe/base_afe_units.py
Comment thread src/openfe/protocols/openmm_afe/base_afe_units.py Outdated
Comment thread src/openfe/protocols/openmm_rfe/hybridtop_units.py
Comment thread src/openfe/tests/protocols/openmm_ahfe/test_ahfe_resume.py Outdated
Co-authored-by: Josh Horton <Josh.Horton@newcastle.ac.uk>
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This is great, I think this is highlighting places where we can deduplicate across protocols in the future as well. Please merge after fixing the missing file error to be more specific.

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No API break detected ✅

@IAlibay IAlibay merged commit ee5a558 into main Mar 17, 2026
9 of 10 checks passed
@IAlibay IAlibay deleted the resume-afe branch March 17, 2026 12:41
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Add resume support for AFE run unit

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