def test_add_interstitial(cubic_supercell_info_wo_int):
primitive = Structure(Lattice.rhombohedral(7.071068, 60),
species=["H", "He"],
coords=[[0.0] * 3, [0.5] * 3])
new_supercell_info = append_interstitial(cubic_supercell_info_wo_int,
primitive, [1 / 4, 1 / 4, 1 / 4])
expected = Interstitial(frac_coords=[1 / 8, 1 / 8, 1 / 8],
wyckoff_letter="d",
site_symmetry="-43m")
assert new_supercell_info.interstitials[0] == expected
def cubic_supercell_info_wo_int(mocker, cubic_supercell):
mock = mocker.patch("pydefect.util.structure_tools.defaults")
mock.same_distance_criterion = defaults.same_distance_criterion
mock.cutoff_distance_factor = 1.7
sites = {
"H1":
Site(element="H",
wyckoff_letter="a",
site_symmetry="m-3m",
equivalent_atoms=[0, 1, 2, 3]),
"He1":
Site(element="He",
wyckoff_letter="b",
site_symmetry="m-3m",
equivalent_atoms=[4, 5, 6, 7])
}
unitcell = Structure(Lattice.rhombohedral(7.071068, 60),
species=["H", "He"],
coords=[[0.0] * 3, [0.5] * 3])
return SupercellInfo(cubic_supercell,
"Fm-3m", [[-2, 2, 2], [2, -2, 2], [2, 2, -2]],
sites,
unitcell_structure=unitcell)
def rhombohedral():
lattice = Lattice.rhombohedral(a=1, alpha=45)
coords = [[0.0, 0.0, 0.0]]
return IStructure(lattice=lattice, species=["H"], coords=coords)
