openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
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[Request] Allow users to pass in the output of `BaseDaskJobQueueBackend._get_extra_cluster_kwargs` #427

Open lilyminium opened 2 years ago

lilyminium commented 2 years ago

This will allow users to customise the initiation of a Dask Jobqueue flexibly. An example use case is the hpc3 cluster at UCI, where you might want to launch a sentinel EvaluatorServer from the cheaper dmobley_lab account but start up dask workers on the necessary yet expensive dmobley_lab_gpu account. Others include e.g. wanting a shebang.