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Smarter loading for Dask based implementations #102

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sroet opened this issue Nov 12, 2020 · 0 comments
Open

Smarter loading for Dask based implementations #102

sroet opened this issue Nov 12, 2020 · 0 comments

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@sroet
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sroet commented Nov 12, 2020

As mentioned in #101 , there are some limitations on the DaskContactFrequency, mainly:

  • The whole trajectory has to fit into memory as it is loaded once to figure out the length and then for every worker to slice out their trajectory.
  • We only support the loading of 1 trajectory file at the moment.

Both these issues should be solvable with a somewhat smart implementation of mdtraj.iterload with a sensible skip and splitting out trajectories.
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