def test_map_sites_ideal_structure(u): from pylada.crystal import map_sites structure0, structure1, lattice = get_a_supercell(u) assert map_sites(lattice, structure1) for a, b in zip(structure0, structure1): assert a.site == b.site
def test_map_sites_perturbed_structure(u): from numpy.random import random from pylada.crystal import map_sites structure0, structure1, lattice = get_a_supercell(u) for atom in structure1: atom.pos += random(3) * 1e-3 assert map_sites(lattice, structure1, tolerance=1e-2) for a, b in zip(structure0, structure1): assert a.site == b.site