Neighbour list for particle simulations based on matscipy
Author JuliaMolSim
6 Stars
Updated Last
1 Year Ago
Started In
February 2018


Build Status

Coverage Status

A Julia port and restructuring of the neighbourlist implemented in matscipy (with the authors' permission). Single-threaded, the Julia version is faster than matscipy for small systems, probably due to the overhead of dealing with Python, but on large systems it is tends to be slower (up to around a factor 2 for 100,000 atoms). However, the Julia version is also multi-threaded, which makes up for that (but otherwise scales poorly).

The package is intended to be used with JuLIP.jl, but can be used as stand-alone.

Getting Started

using NeighbourLists

Until I get around to writing some documentation, look at the tests and JuLIP.jl on how to use this package. Or just open an issue and ask.

Required Packages

Used By Packages