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task-based execution user guide edits - #2211

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atravitz wants to merge 8 commits into
epic/execution_improvementsfrom
docs/improve_user_guide
Open

atravitz wants to merge 8 commits into
epic/execution_improvementsfrom
docs/improve_user_guide

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@atravitz

@atravitz atravitz commented Sep 24, 2026 •

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Description

documentation notes from @hannahbaumann addressed in this PR:

  • Since the vocabulary of tasks and task-based execution will be new to a lot of our users, it would be great to introduce them in the user guide.
  • This part in the user guide is confusing, since the default alchemical network output file name is alchemicalNetwork.json, but here we're switching to tyk2.json, even though the paragraph above says the output is alchemicalNetwork.json.

    Once you have an AlchemicalNetwork, use the following command to set up the task-based campaign. By default, the TaskDB and Warehouse will be created using the input file basename (here, tyk2).

  • Re parallel submission of multiple jobs: I think here we could also mention the use of array jobs, e.g. sbatch --array=1-100 run_tasks.sh which would make parallel execution more practical then manually submitting the same job many times.
  • Maybe the user guide could also briefly explain where run-task stores the results? (including the shared and scratch directories?)

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 September 24, 2026 22:16
@atravitz
atravitz marked this pull request as ready for review September 25, 2026 20:49
@atravitz
atravitz force-pushed the epic/execution_improvements branch from 47d6440 to 352ad4f Compare September 25, 2026 20:50
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2 participants