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Set OMP_NUM_THREADS in preprocessing #54

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mattwthompson
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Might be related to #53

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This repository caches data generated from notebooks stored in other repositories in the _cookbook_data_* branches. Regenerating this cache takes about half an hour, so it is not done automatically in PRs. The current value of the cache from the main branch has been copied over to this PR's cache.

To regenerate the cache for this PR, create a comment on this PR consisting only of the string:

/regenerate-cache

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/regenerate-cache

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A workflow has been dispatched to regenerate the cookbook cache for this PR.

  • Run ID: 8901871564
  • Triggering actor: github-actions[bot]
  • Target branch: fix-sqm-stall
  • Deployment branch: _cookbook_data_PR54

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A workflow dispatched to regenerate the cookbook cache for this PR has just finished.

  • Run ID: 8901871564
  • Triggering actor: github-actions[bot]
  • Target branch: fix-sqm-stall
  • Deployment branch: _cookbook_data_PR54
  • Status: failure

If the workflow was successful, changes will only be visible in the ReadTheDocs preview after it has been rebuilt.

@mattwthompson
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/regenerate-cache

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@mattwthompson
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/regenerate-cache

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A workflow has been dispatched to regenerate the cookbook cache for this PR.

  • Run ID: 8901972574
  • Triggering actor: github-actions[bot]
  • Target branch: fix-sqm-stall
  • Deployment branch: _cookbook_data_PR54

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A workflow dispatched to regenerate the cookbook cache for this PR has just finished.

  • Run ID: 8901972574
  • Triggering actor: github-actions[bot]
  • Target branch: fix-sqm-stall
  • Deployment branch: _cookbook_data_PR54
  • Job status: success
  • Notebooks status: 26 / 27 notebooks successfully executed
  • Failing notebooks:
    • openforcefield/openff-interchange/conformer_energies/conformer_energies.ipynb

Changes will only be visible in the ReadTheDocs preview after it has been rebuilt.

@Yoshanuikabundi
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I'm in favour of this (ideally OMP_NUM_THREADS=1) iff it doesn't cause notebooks to fail. When I've experimented with setting this here in the past it's tended to cause errors. Setting it to 2 instead is something I've considered but it seemed too hacky... I like that it seems to speed things up here though. Even better would be some way to pin subprocesses of each thread in the threadpool to one core, but I can't find any way to do that.

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