def test_defect_to_boundary():
verified_defect_dist = (5.58437198, 4.348602379999999, 6.124612839999999)
host_coords = dsa.read_atom_coords("tests/TestData/perfect/geometry.in")
defect_coords = dsa.read_atom_coords("tests/TestData/antisite/geometry.in")
species_in, species_out, defect_x, defect_y, defect_z, defect_line = dsa.antisite_coords(host_coords, defect_coords)
supercell_dims = dsa.get_supercell_dimensions("tests/TestData/perfect/geometry.in")
test_defect_dist = dsa.defect_to_boundary(defect_x, defect_y, defect_z, supercell_dims[0], supercell_dims[1], supercell_dims[2])
assert verified_defect_dist == pytest.approx(test_defect_dist)
def test_antisite_coords():
verified_anti_coords = (5.58437198, 8.56614992, 6.21005598)
host_coords = dsa.read_atom_coords("tests/TestData/perfect/geometry.in")
defect_coords = dsa.read_atom_coords("tests/TestData/antisite/geometry.in")
test_anti_coords = dsa.antisite_coords(host_coords, defect_coords)
assert verified_anti_coords == pytest.approx(test_anti_coords[2:5])