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@IAlibay IAlibay commented Jan 3, 2026

Blocked by #1740 and #1768

Towards protocol continuations - moves some files around to make things easier to work it.

IMPORTANT: This is not a finalized layout for all the files, so please don't lose time bikeshedding here - we can reformat everything later (especially as we move towards a 2.0).

Checklist

  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • [N/A] Added a news entry, or the changes are not user-facing.
  • Ran pre-commit by making a comment with pre-commit.ci autofix before requesting review.

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 Jan 3, 2026

pre-commit.ci autofix

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IAlibay commented Jan 6, 2026

pre-commit.ci autofix

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IAlibay commented Jan 6, 2026

pre-commit.ci autofix

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I might be being a bit premature with this one - I haven't done this move with the AFE protocols. I was partly being motivated by the fact that eventually we might have "full cycle" protocols that do the whole RHFE/RBFE, they will mostly inherit the same base class and have lightweight changes to their validation & construction methods. In that case it makes sense to have them live in a separate file somewhere so it's easier to see the subclasses.

@IAlibay IAlibay marked this pull request as ready for review January 6, 2026 16:53
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Thanks @IAlibay lgtm! Just two comments. Do we have a document somewhere where we're listing all the ideas for changes for the 2.0 or is that too premature?

Acknowledgements
----------------
These ProtocolUnits are based on, and leverage components originating from
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I wonder whether the file name could also be hybridtop_protocol_units.py to be more similar to the other files?

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That's a pretty good idea - I've added it to #1785. I might circle back and make the change once we're done with all the other PRs for the hybridtop protocol (changing this file name specifically will cause some headaches 😓 ).

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github-actions bot commented Jan 7, 2026

No API break detected ✅

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codecov bot commented Jan 7, 2026

Codecov Report

❌ Patch coverage is 91.14833% with 37 lines in your changes missing coverage. Please review.
✅ Project coverage is 93.21%. Comparing base (990b77b) to head (77acfbe).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
openfe/protocols/openmm_rfe/hybridtop_units.py 85.20% 25 Missing ⚠️
...protocols/openmm_rfe/hybridtop_protocol_results.py 85.91% 10 Missing ⚠️
openfe/protocols/openmm_rfe/hybridtop_protocols.py 98.82% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1769      +/-   ##
==========================================
- Coverage   95.40%   93.21%   -2.20%     
==========================================
  Files         190      193       +3     
  Lines       16818    16838      +20     
==========================================
- Hits        16046    15695     -351     
- Misses        772     1143     +371     
Flag Coverage Δ
fast-tests 93.21% <91.14%> (?)
slow-tests ?

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@IAlibay IAlibay merged commit acd6d58 into main Jan 7, 2026
11 of 12 checks passed
@IAlibay IAlibay deleted the move-rfe-protocol branch January 7, 2026 13:15
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3 participants