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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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Modifies the parallelization to use more cpu resources #53

Open jacoblumpkins opened 3 years ago

jacoblumpkins commented 3 years ago

This will add chunk-wise parallelization to compute_partial_van_hove. Now, each cpu thread can work on its own chunk, roughly increasing the speed by a factor of cpu_count.

rmatsum836 commented 3 years ago

Just added psutil to dependencies. We may want to add a skipif decorator for the parallel tests if psutil isn't installed.

rmatsum836 commented 3 years ago

@lisankim0321 could you review this PR as well? Thanks!

rmatsum836 commented 3 years ago

Tests seem to be passing locally but will fail on GHA until a new version of MDTraj is released.

rmatsum836 commented 2 years ago

Partial test is going to fail, need to check if the assertion statement is accurate for the "self" case.