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If one protocol fails, there should be an option to stop all of them

Open lilyminium opened this issue 3 months ago • 2 comments

Describe the bug

When working with a dataset of multiple properties, one can set off a benchmarking or fitting workflow where e.g. 80% properties succeed, but 20% fail. When this happens, especially in a force field fit, an early-stopping mechanism would be helpful to avoid wasting compute and wall time on computing other properties for a run that's ultimately doomed to fail.

I'm not sure how hard this is to do though.

To Reproduce

One way to set up a test for this is:

  • kick off a PreequilibratedSimulation workflow where only part of the dataset has been pre-equilibrated
  • or run any workflow on a set of properties where one property cannot be assigned parameters by a published OpenFF force field

Output

Computing environment (please complete the following information):

  • Operating system
  • Output of running conda list

Additional context

lilyminium avatar Aug 05 '25 02:08 lilyminium