This is a parallel implementation of parts of MDTraj, using dask.

It tries to alleviate some restrictions of MDTraj, by allowing for out-of-memory computation. Combined with dask-distributed this allows for out-of-machine parallelization, essential for HPCs and results in a (surprising) speed-up even on a single machine.

Bare code documentation can be read here.

If a function of MDTraj that you want to use is not yet supported here, please raise an issue. That way we know where to focus our efforts on.

This code can be installed with pip

pip install dask-traj

In order to run the example in the 'examples' directory, please also install the following dependencies, all available through pip and conda (via conda-forge):

• jupyter
• distributed
• python-graphviz

Please have a look at this example for an indication of the possible speedups when used with dask distributed.