Example #1
0
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
Example #2
0
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