leeping / forcebalance

Systematic force field optimization.
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[Evaluator] Add option to restart failed calculations #257

Open SimonBoothroyd opened 2 years ago

SimonBoothroyd commented 2 years ago

Description

This PR adds the ability for the Evaluator target to restart any failed calculations up to a specified number of times before failing. This adds some resilience in cases of rare failures due to e.g. calculations landing on a badly configured compute node.

leeping commented 1 year ago

@j-wags This is totally on me for failing to review it after several months. Is this code still correct? Do we still want this in a future release?