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Add timeout decorator to RMSD calculations to prevent occasional process deadlocks

Open amorehead opened this issue 1 year ago • 2 comments

  • Adds a timeout decorator to the _rmsd function to prevent occasional process deadlocks.
  • The timeout is set to 30 seconds by default.

amorehead avatar Jun 03 '24 02:06 amorehead

Thank you for the suggestion. Three things would have to be addressed before we include a timeout in the RMSD module.

  1. All the tests must pass, including the "validation" check which checks that the pre-commit hooks ran.
  2. The signal module in the standard Python library should be used instead of introducing a third party dependency.
  3. It might change the results of the paper. I should add a test for this.

maabuu avatar Jun 03 '24 09:06 maabuu

Out of personal interest, could you share which molecules cause these deadlocks? In my experience, highly symmetric molecules like Phytic acid cause (very) long run times because of the large number of possible bijections to calculate RMSDs for.

maabuu avatar Jun 03 '24 09:06 maabuu

This PR was marked as stale because it has been open for 60 days with no activity.

github-actions[bot] avatar Jan 18 '25 18:01 github-actions[bot]