search

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
55 stars 18 forks source link

Fix arguments in DaskLocalCluster #448

Closed darelbeida closed 2 years ago

darelbeida commented 2 years ago

Description

The positional arguments used for constructing distributed.LocalCluster in DaskLocalCluster mismatch distributed >= 2021.02.0 since the name argument has added into the first position in https://github.com/dask/distributed/pull/4426.

This PR fixed this problem by passing all arguments as keyword arguments. It can avoid the API change of distributed package in the future as far as possible.

Status

mattwthompson commented 2 years ago

Hi darelbeida,

Thanks for the patch! If I'm understanding things correctly, this is a backwards-compatible change even though Dask changed their API in a confusing way (a new argument in the first position, displacing all other).

Some (but not all) of the tests will fail because our OpenEye license is not unpacked on forks. Don't worry about those, this is expected behavior.

jeff231li commented 2 years ago

I think this is backwards-compatible and fixes the issue of Evaluator submitting jobs to the same GPU when running on a local cluster.