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[WIP] Parallel committor with Dask#1001

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dwhswenson wants to merge 31 commits into
openpathsampling:masterfrom
dwhswenson:dask_retis_2021
Open

[WIP] Parallel committor with Dask#1001
dwhswenson wants to merge 31 commits into
openpathsampling:masterfrom
dwhswenson:dask_retis_2021

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This PR will include the first steps toward parallelization using Dask, including a rough implementation of a parallel committor. In principle, this code should be usable, but the long-term goal is to mix this with the hooks that will be part of the 1.5 release, instead of having a separate object for a parallel committor simulation.

This will sit in the experimental subpackage, as I expect that we won't have a final interface that works with Dask until we also have a final implementation of RETIS using Dask.

* switched from dill to cloudpickle due to conflicts (cloudpickle needed
  for dask)
* made netcdfplus objects picklable (for immutable info) ... should
  check whether this is even necessary
* moved setting the delayed interrupt the last moment, but that might be
  a performance risk for toy models
* GroFileEngine is now storable
* snapshot_from_gro is in the `engines.gromacs` namespace
I don't know why this is necessary, but it seems to be. Without
this, the process ends before dask starts running tasks.
@dwhswenson dwhswenson mentioned this pull request Jul 6, 2021
@dwhswenson dwhswenson modified the milestones: 1.6, 1.x Dec 7, 2021
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