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