API for pmda

The pmda package implements a simple map-reduce scheme for parallel trajectory analysis [Khoshlessan2017] and extends MDAnalysis [Gowers2016] [Michaud-Agrawal2011]. In order to make use of it, a user should be familiar with MDAnalysis.

Building blocks

Building new parallel analysis classes is easy with the pmda.custom.AnalysisFromFunction base class if you can formulate the problem as a calculation over one AtomGroup for a single frame. If your need more flexibility you can use the pmda.parallel.ParallelAnalysisBase.