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Modify quickrun to allow resuming#1848

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atravitz merged 36 commits intomainfrom
quickrun_resume
Mar 26, 2026
Merged

Modify quickrun to allow resuming#1848
atravitz merged 36 commits intomainfrom
quickrun_resume

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@IAlibay
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@IAlibay IAlibay commented Feb 16, 2026

Minimal changes to quickrun in order to allow resuming by serializing ProtocolDAGs.
Related to & requires OpenFreeEnergy/gufe#738

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 IAlibay closed this Feb 16, 2026
@IAlibay IAlibay reopened this Feb 16, 2026
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IAlibay commented Feb 16, 2026

pre-commit.ci autofix

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IAlibay commented Feb 16, 2026

I don't know what's up with the tyk2 CLI test, but locally the restart is working!

@atravitz atravitz added this to the 1.10.0 milestone Feb 16, 2026
@IAlibay IAlibay assigned atravitz and unassigned atravitz Feb 16, 2026
@atravitz atravitz changed the title [WIP] Modify quickrun to allow resuming Modify quickrun to allow resuming Mar 11, 2026
@atravitz atravitz marked this pull request as draft March 11, 2026 22:30
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codecov Bot commented Mar 12, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 91.91%. Comparing base (421c9a0) to head (c6db60d).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1848      +/-   ##
==========================================
- Coverage   94.96%   91.91%   -3.05%     
==========================================
  Files         206      206              
  Lines       18183    18287     +104     
==========================================
- Hits        17267    16809     -458     
- Misses        916     1478     +562     
Flag Coverage Δ
fast-tests 91.91% <100.00%> (?)
slow-tests ?

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question: do we want this to be the default behavior, or require openfe quickrun --resume?

@atravitz atravitz marked this pull request as ready for review March 13, 2026 00:13
Comment thread src/openfecli/commands/quickrun.py Outdated
@atravitz atravitz self-requested a review March 20, 2026 21:21
@atravitz atravitz enabled auto-merge (squash) March 20, 2026 21:22
@atravitz atravitz disabled auto-merge March 20, 2026 21:27
Comment thread src/openfecli/commands/quickrun.py Outdated
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IAlibay commented Mar 23, 2026

Testing locally with multiple interrupts / resumes is working as expected.

atravitz and others added 3 commits March 24, 2026 07:15
* first pass at adding caching with output json

* add (hopefully) helpful execution information

* add resume command

* fix testing path

* check that output file isn't created early

* clean up tests

* line break
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lgtm, thanks!

@atravitz atravitz enabled auto-merge (squash) March 26, 2026 14:56
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No API break detected ✅

@atravitz atravitz merged commit a15edcc into main Mar 26, 2026
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@atravitz atravitz deleted the quickrun_resume branch March 26, 2026 16:37
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4 participants