rust-neighborlist 0.1.1

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Neighborlist implementation in rust with python interface

Install

pip install rust-neighborlist

Test

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


# Using ase
import ase
import ase.neighborlist

a = ase.Atoms(positions=pos)
i2, j2, d2, D2 = ase.neighborlist.neighbor_list("ijdD", a, cutoff, self_interaction=False)


# Using rust neighborlist
from neighborlist import neighbor_list

i1, j1, d1, D1 = neighbor_list(pos, cutoff, self_interaction=False)