import numpy as np
from pymatgen.core import Structure, Lattice
from pymatgen.optimization.neighbors import find_points_in_spheres
from timeit import Timer


strctr = Structure(
    Lattice.cubic(1.0),
    ['X'],
    [[0.0,0.0,0.0]]
)
strctr.make_supercell(2)

#find_points_in_spheres(strctr.cart_coords,strctr.cart_coords,1.5,np.array(strctr.lattice.pbc).astype(np.int64),strctr.lattice.matrix)
reps, nums = 1000, 10000
print('fastest out of {} runs with {} calls each: {:.5e}s'.format(
        reps,
        nums,
        min(
            Timer(
                'find_points_in_spheres(strctr.cart_coords,strctr.cart_coords,1.5,np.array(strctr.lattice.pbc).astype(np.int64),strctr.lattice.matrix)',
                globals=globals()
            ).repeat(repeat=reps,number=nums)
        )
    )
)