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task-based execution: add option to increase max_tries - #2227

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IAlibay merged 22 commits into
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feat/add_max_tries_update
Oct 7, 2026
Merged

IAlibay merged 22 commits into
mainfrom
feat/add_max_tries_update

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@atravitz

@atravitz atravitz commented Oct 1, 2026 •

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Description

resolves #2214

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

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.
  • Adhered to the contribution guidelines
  • Filled in the AI generated code disclosure.

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).

Developers certificate of origin

@atravitz
atravitz changed the base branch from main to epic/execution_improvements October 1, 2026 21:10
@atravitz atravitz changed the title task-based execution: add option to increase max_tries [WIP] task-based execution: add option to increase max_tries Oct 1, 2026
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codecov Bot commented Oct 1, 2026 •

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.42%. Comparing base (b917eda) to head (11b77b4).
⚠️ Report is 5 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2227      +/-   ##
==========================================
- Coverage   95.13%   90.42%   -4.71%     
==========================================
  Files         224      226       +2     
  Lines       22009    22198     +189     
==========================================
- Hits        20938    20073     -865     
- Misses       1071     2125    +1054     
Flag Coverage Δ
fast-tests 90.42% <100.00%> (?)
slow-tests ?

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Base automatically changed from epic/execution_improvements to main October 1, 2026 22:01
@atravitz atravitz added this to the 1.13.0 milestone Oct 2, 2026
@atravitz atravitz linked an issue Oct 2, 2026 that may be closed by this pull request
@IAlibay
IAlibay self-requested a review October 5, 2026 14:06
@atravitz
atravitz force-pushed the feat/add_max_tries_update branch 5 times, most recently from dd9b1c6 to 82be8e1 Compare October 5, 2026 22:29
@atravitz
atravitz marked this pull request as ready for review October 5, 2026 22:35

@IAlibay IAlibay left a comment

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Overall looks good - maybe a quick line or two in the userguide on how to use this would be useful.

Comment thread src/openfe/orchestration/exorcist_utils.py
Comment thread src/openfe/orchestration/exorcist_utils.py Outdated
Comment thread src/openfe/orchestration/exorcist_utils.py Outdated
Comment thread src/openfe/orchestration/exorcist_utils.py
Comment thread src/openfe/orchestration/exorcist_utils.py
Comment thread src/openfe/orchestration/exorcist_utils.py
@atravitz atravitz changed the title [WIP] task-based execution: add option to increase max_tries task-based execution: add option to increase max_tries Oct 6, 2026
@atravitz
atravitz force-pushed the feat/add_max_tries_update branch 2 times, most recently from 59387f7 to 146242b Compare October 6, 2026 18:39
@atravitz

atravitz commented Oct 6, 2026

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Overall looks good - maybe a quick line or two in the userguide on how to use this would be useful.

will add here once this PR gets merged: OpenFreeEnergy/ExampleNotebooks#322

@IAlibay IAlibay left a comment

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Couple things, please feel free to ignore the nits.

Comment thread src/openfecli/commands/update_task_db.py Outdated
Comment thread src/openfecli/commands/update_task_db.py Outdated
Comment thread src/openfecli/commands/update_task_db.py Outdated
Comment thread src/openfe/tests/orchestration/test_exorcist_utils.py
Comment thread src/openfe/orchestration/exorcist_utils.py Outdated
Comment thread src/openfecli/commands/update_task_db.py Outdated
Comment thread src/openfecli/commands/update_task_db.py Outdated
@atravitz
atravitz force-pushed the feat/add_max_tries_update branch from 97d75fc to 9620cbb Compare October 7, 2026 14:50
@atravitz
atravitz requested a review from IAlibay October 7, 2026 14:52
@IAlibay
IAlibay enabled auto-merge (squash) October 7, 2026 15:48
@IAlibay
IAlibay merged commit 07894b5 into main Oct 7, 2026
9 checks passed
@IAlibay
IAlibay deleted the feat/add_max_tries_update branch October 7, 2026 16:40
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task-based execution: add command to increase max_tries

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