Neighborlist implementation in rust with python interface

Only faster than matscipy in few cases

This rust implementation is only faster than matscipy at high density. i.e. when there is a lot of points within the cutoff distance.

Install

pip install rust-neighborlist

Test

import numpy as np
pos = np.random.uniform(-4.0, 3.0, (100, 3))
cutoff = 2.0


# Using matscipy.neighbours
from matscipy.neighbours import neighbour_list

i, j = neighbour_list('ij', positions=pos, cutoff=cutoff)


# Using rust neighborlist
from neighborlist import neighbor_list_ij

i, j = neighbor_list_ij(pos, cutoff, self_interaction=False)

Install from source

git clone https://github.com/mariogeiger/rust-neighborlist.git
cd rust-neighborlist
pip install .

Publish to pypi

maturin publish