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Project description
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
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