def test_copy(self):
pos, cell = generate_fcc_lattice()
basis = Atoms(symbols='Al', positions=pos, cell=cell)
basis_copy = basis.copy()
self.assertEqual(basis, basis_copy)
basis_copy[:] = "Pt"
self.assertNotEqual(basis, basis_copy)
def test_get_symmetry_dataset(self):
cell = 2.2 * np.identity(3)
Al_sc = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
Al_sc.set_repeat([2, 2, 2])
self.assertEqual(Al_sc.get_symmetry_dataset()['number'], 229)
def setUp(self):
pass
self.CO2 = Atoms("CO2",
positions=[[0, 0, 0], [0, 0, 1.5], [0, 1.5, 0]])
C = Atom('C').element
self.C3 = Atoms([C, C, C], positions=[[0, 0, 0], [0, 0, 2], [0, 2, 0]])
self.C2 = Atoms(2 * [Atom('C')])
def test_pbc(self):
CO = Atoms("CO",
positions=[[0, 0, 0], [0, 0, 2]],
cell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
pbc=[True, True, True])
self.assertTrue((CO.pbc == np.array([True, True, True])).all())
CO.set_pbc((True, True, False))
def test_get_distance(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
self.assertAlmostEqual(NaCl.get_distance(0, 1), 2.2 * 0.5 * np.sqrt(3))
self.assertAlmostEqual(NaCl.get_distance(0, [0, 0, 0.5]), 0.5)
self.assertAlmostEqual(NaCl.get_distance([0, 0, 0], [0, 0, 0.5]), 0.5)
def test_boundary(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
NaCl.set_repeat([3, 3, 3])
# NaCl.plot3d()
NaCl_bound = NaCl.get_boundary_region(0.2)
def test_get_primitive_cell(self):
cell = 2.2 * np.identity(3)
Al_sc = Atoms('AlFe',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
Al_sc.set_repeat([2, 2, 2])
primitive_cell = Al_sc.get_primitive_cell()
self.assertEqual(primitive_cell.get_spacegroup()['Number'], 221)
def test_get_bonds(self):
dim = 3
cell = 2.62 * np.identity(dim)
d1, d2 = 0.6, 0.6
H2O = Atoms('H2O',
scaled_positions=[(d1, d2, 0), (d1, -d2, 0), (0, 0, 0)],
cell=cell)
H2O.set_repeat([1, 1, 3])
def test_get_shells(self):
dim = 3
cell = 2.2 * np.identity(dim)
Al_sc = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
Al_sc.set_repeat([3, 3, 3])
self.assertEqual(np.round(Al_sc.get_shells()[2], 6), 2.2)
def test_cell(self):
CO = Atoms("CO",
positions=[[0, 0, 0], [0, 0, 2]],
cell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
pbc=[True, True, True])
self.assertTrue((CO.get_cell() == np.identity(3)).all())
self.assertTrue((CO.cell == np.identity(3)).all())
CO.cell[2][2] = 10.
self.assertTrue(CO.cell[2, 2] == 10.)
def test_set_scaled_positions(self):
pos, cell = generate_fcc_lattice()
basis = Atoms(symbols='Al', positions=pos, cell=cell, a=4.2)
basis.set_scaled_positions(np.array([[0.5, 0.5, 0.5]]))
self.assertTrue(
np.array_equal(basis.scaled_positions, [[0.5, 0.5, 0.5]]))
self.assertTrue(
np.array_equal(basis.positions,
np.dot([[0.5, 0.5, 0.5]], basis.cell)))
def test_from_hdf(self):
if sys.version_info[0] >= 3:
filename = "../static/pyiron_atomistics/structure_hdf"
abs_filename = os.path.abspath(filename)
hdf_obj = FileHDFio(abs_filename)
basis = Atoms().from_hdf(hdf_obj, group_name="simple_structure")
self.assertEqual(len(basis), 8)
self.assertEqual(basis.get_majority_species()[1], "Al")
self.assertEqual(basis.get_spacegroup()['Number'], 225)
def test_get_chemical_symbols(self):
self.assertTrue(
np.array_equal(self.CO2.get_chemical_symbols(), ["C", "O", "O"]))
cell = np.eye(3) * 10.0
pse = PeriodicTable()
pse.add_element("O", "O_up", spin="up")
o_up = pse.element("O_up")
basis = Atoms([o_up], scaled_positions=[[0.27, 0.27, 0.27]], cell=cell)
self.assertTrue(np.array_equal(basis.get_chemical_symbols(), ["O_up"]))
def test_get_neighbors(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
# NaCl.repeat([3, 3, 3])
# NaCl.positions = [(1,1,1)]
boundary = NaCl.get_boundary_region(3.5)
extended_cell = NaCl + boundary
# extended_cell.plot3d()
nbr_dict = NaCl.get_neighbors(num_neighbors=12, t_vec=True)
def create_Fe_bcc(self):
self.pse = PeriodicTable()
self.pse.add_element("Fe", "Fe_up", spin="up", pseudo_name='GGA')
self.pse.add_element("Fe", "Fe_down", spin="down", pseudo_name='GGA')
Fe_up = self.pse.element("Fe_up")
Fe_down = self.pse.element("Fe_down")
self.Fe_bcc = Atoms([Fe_up, Fe_down],
scaled_positions=[[0, 0, 0], [0.25, 0.25, 0.25]],
cell=np.identity(3))
self.Fe_bcc.add_tag("group")
self.Fe_bcc.group[:] = 0
def test__delitem__(self):
cell = np.eye(3) * 10.0
basis_0 = Atoms(["O"], scaled_positions=[[0.5, 0.5, 0.5]], cell=cell)
basis_1 = Atoms(["H"],
scaled_positions=[[0.75, 0.75, 0.75]],
cell=cell)
basis_2 = Atoms(["H"],
scaled_positions=[[0.25, 0.25, 0.25]],
cell=cell)
basis_3 = Atoms(["H", "O", "N"],
scaled_positions=[[0.35, 0.35, 0.35], [0., 0., 0.],
[0., 0., 0.1]],
cell=cell)
pse = PeriodicTable()
pse.add_element("O", "O_up", spin="up")
o_up = pse.element("O_up")
basis_4 = Atoms([o_up],
scaled_positions=[[0.27, 0.27, 0.27]],
cell=cell)
b = basis_0 + basis_1 + basis_2 + basis_3 + basis_4
O_indices = b.select_index("O")
self.assertEqual(len(b), 7)
self.assertEqual(len(b.indices), 7)
self.assertEqual(len(b.species), 4)
b.__delitem__(O_indices[0])
self.assertEqual(b.get_chemical_formula(), "H3NOO_up")
self.assertEqual(len(b), 6)
self.assertEqual(len(b.indices), 6)
self.assertEqual(len(b._tag_list), 6)
self.assertEqual(len(b.species), 4)
O_indices = b.select_index("O")
b.__delitem__(O_indices)
self.assertEqual(b.get_chemical_formula(), "H3NO_up")
self.assertEqual(len(b), 5)
self.assertEqual(len(b.indices), 5)
self.assertEqual(len(b.species), 3)
self.assertEqual(np.max(b.indices), 2)
N_indices = b.select_index("N")
b.__delitem__(N_indices)
self.assertEqual(b.get_chemical_formula(), "H3O_up")
self.assertEqual(len(b), 4)
self.assertEqual(len(b.indices), 4)
self.assertEqual(len(b.species), 2)
self.assertEqual(np.max(b.indices), 1)
O_indices = b.select_index(o_up)
b.__delitem__(O_indices)
self.assertEqual(b.get_chemical_formula(), "H3")
self.assertEqual(len(b), 3)
self.assertEqual(len(b.indices), 3)
self.assertEqual(len(b.species), 1)
self.assertEqual(np.max(b.indices), 0)
def test_get_parent_basis(self):
periodic_table = PeriodicTable()
periodic_table.add_element(parent_element="O", new_element="O_up")
O_up = periodic_table.element("O_up")
O_basis = Atoms([O_up],
cell=10.0 * np.eye(3),
scaled_positions=[[0.5, 0.5, 0.5]])
O_simple = Atoms(["O"],
cell=10.0 * np.eye(3),
scaled_positions=[[0.5, 0.5, 0.5]])
O_parent = O_basis.get_parent_basis()
self.assertNotEqual(O_basis, O_parent)
self.assertEqual(O_simple, O_parent)
self.assertEqual(O_parent[0].symbol, "O")
periodic_table.add_element(parent_element="O", new_element="O_down")
O_down = periodic_table.element("O_down")
O_basis = Atoms([O_up, O_down],
cell=10.0 * np.eye(3),
scaled_positions=[[0.5, 0.5, 0.5], [0, 0, 0]])
O_simple = Atoms(["O", "O"],
cell=10.0 * np.eye(3),
scaled_positions=[[0.5, 0.5, 0.5]])
O_parent = O_basis.get_parent_basis()
self.assertNotEqual(O_basis, O_parent)
self.assertEqual(O_simple, O_parent)
self.assertEqual(O_parent.get_chemical_formula(), "O2")
self.assertEqual(len(O_basis.species), 2)
self.assertEqual(len(O_simple.species), 1)
self.assertEqual(len(O_parent.species), 1)
def test_get_array(self):
pos, cell = generate_fcc_lattice()
basis = Atoms(symbols='Al', positions=pos, cell=cell)
basis.set_repeat([10, 10, 10])
spins = np.ones(len(basis), dtype=float)
basis.set_array(name="spins", a=2 * spins, dtype=int)
self.assertTrue(np.array_equal(basis.arrays['spins'], 2 * spins))
self.assertTrue(
np.array_equal(basis.get_array(name="spins"), 2 * spins))
def test_center_coordinates(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
NaCl.set_repeat([3, 3, 3])
NaCl.positions += [2.2, 2.2, 2.2]
NaCl.center_coordinates_in_unit_cell(origin=-0.5)
self.assertTrue(-0.5 < np.min(NaCl.scaled_positions))
self.assertTrue(np.max(NaCl.scaled_positions < 0.5))
NaCl.center_coordinates_in_unit_cell(origin=0.)
self.assertTrue(0 <= np.min(NaCl.positions))
self.assertTrue(np.max(NaCl.scaled_positions < 1))
def test_new_array(self):
pos, cell = generate_fcc_lattice()
basis = Atoms(symbols='Al', positions=pos, cell=cell)
basis.set_repeat([10, 10, 10])
spins = np.ones(len(basis))
basis.new_array(name="spins", a=spins)
self.assertTrue(np.array_equal(basis.arrays['spins'], spins))
def test_set_absolute(self):
a = 4.05 # Gold lattice constant
b = a / 2.
positions = np.array([(0.5, 0.4, 0.)])
fcc = Atoms(symbols=['Au'],
scaled_positions=positions,
cell=[(0, b, b), (b, 0, b), (b, b, 0)],
pbc=True)
# fcc.set_absolute()
# print fcc.positions
# fcc.set_relative()
self.assertTrue(
np.linalg.norm(fcc.scaled_positions - positions) < 1e-10)
def test_to_hdf(self):
if sys.version_info[0] >= 3:
filename = "../static/pyiron_atomistics/test_hdf"
abs_filename = os.path.abspath(filename)
hdf_obj = FileHDFio(abs_filename)
pos, cell = generate_fcc_lattice()
basis = Atoms(symbols='Al', positions=pos, cell=cell)
basis.set_repeat([2, 2, 2])
basis.to_hdf(hdf_obj, "test_structure")
self.assertTrue(
np.array_equal(hdf_obj["test_structure/positions"],
basis.positions))
basis_new = Atoms().from_hdf(hdf_obj, "test_structure")
self.assertEqual(basis, basis_new)
def test_set_species(self):
pos, cell = generate_fcc_lattice()
pse = PeriodicTable()
el = pse.element("Pt")
basis = Atoms(symbols='Al', positions=pos, cell=cell)
self.assertEqual(basis.get_chemical_formula(), "Al")
basis.set_species([el])
self.assertEqual(basis.get_chemical_formula(), "Pt")
self.assertTrue("Al" not in [sp.Abbreviation]
for sp in basis._species_to_index_dict.keys())
self.assertTrue("Pt" in [sp.Abbreviation]
for sp in basis._species_to_index_dict.keys())
def test_cluster_analysis(self):
import random
cell = 2.2 * np.identity(3)
Al_sc = Atoms(elements=['Al', 'Al'],
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
Al_sc.set_repeat([4, 4, 4])
radius = Al_sc.get_shell_radius()
neighbors = Al_sc.get_neighbors(radius=radius,
num_neighbors=100,
t_vec=False,
exclude_self=True)
c_Zn = 0.1
pse = PeriodicTable()
Zn = pse.element("Zn")
random.seed(123456)
for _ in range(1):
Zn_ind = random.sample(range(len(Al_sc)), int(c_Zn * len(Al_sc)))
# for i_Zn in Zn_ind:
# Al_sc.elements[i_Zn] = Zn
cluster = Al_sc.cluster_analysis(Zn_ind, neighbors)
cluster_len = np.sort([len(v) for k, v in cluster.items()])
def from_hdf(self, hdf=None, group_name=None):
super(StructureContainer, self).from_hdf(hdf=hdf,
group_name=group_name)
with self.project_hdf5.open("input") as hdf5_input:
self.structure = Atoms().from_hdf(hdf5_input)
def test__add__(self):
cell = np.eye(3) * 10.0
basis_0 = Atoms(["O"], scaled_positions=[[0.5, 0.5, 0.5]], cell=cell)
basis_1 = Atoms(["H"],
scaled_positions=[[0.75, 0.75, 0.75]],
cell=cell)
basis_2 = Atoms(["H"],
scaled_positions=[[0.25, 0.25, 0.25]],
cell=cell)
basis_3 = Atoms(["H", "O", "N"],
scaled_positions=[[0.35, 0.35, 0.35], [0., 0., 0.],
[0., 0., 0.1]],
cell=cell)
pse = PeriodicTable()
pse.add_element("O", "O_up", spin="up")
o_up = pse.element("O_up")
basis_4 = Atoms([o_up],
scaled_positions=[[0.27, 0.27, 0.27]],
cell=np.eye(3) * 20.0)
b = basis_0 + basis_1
self.assertEqual(b.get_chemical_formula(), "HO")
b = basis_0 + basis_1 + basis_2
self.assertEqual(b.get_chemical_formula(), "H2O")
b += basis_2
self.assertEqual(b.get_chemical_formula(), "H3O")
b = basis_0 + basis_1 + basis_2 + basis_3
self.assertEqual(b.get_chemical_formula(), "H3NO2")
self.assertTrue(
np.array_equal(b.scaled_positions[b.select_index("N")],
[[0., 0., 0.1]]))
self.assertTrue(
np.allclose(
b.scaled_positions[b.select_index("H")],
[[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.35, 0.35, 0.35]]))
self.assertTrue(
np.allclose(b.scaled_positions[b.select_index("O")],
[[0.5, 0.5, 0.5], [0., 0., 0.]]))
b.set_repeat([2, 2, 2])
self.assertEqual(b.get_chemical_formula(), "H24N8O16")
b += basis_4
self.assertEqual(b.get_chemical_formula(), "H24N8O16O_up")
self.assertTrue(
np.allclose(b.scaled_positions[b.select_index(o_up)],
[[0.27, 0.27, 0.27]]))
COX = self.C2 + Atom("O", position=[0, 0, -2])
COX += Atom("O", position=[0, 0, -4])
COX += COX
n_objects = len(set(COX.get_species_objects()))
n_species = len(set(COX.get_chemical_elements()))
self.assertEqual(n_objects, n_species)
self.assertEqual(n_objects, 2)
self.assertEqual(n_species, 2)
basis_Mg = CrystalStructure("Mg",
bravais_basis="fcc",
lattice_constant=4.2)
basis_O = CrystalStructure("O",
bravais_basis="fcc",
lattice_constant=4.2)
# basis_O.set_relative()
basis_O.scaled_positions += [0., 0., 0.5]
basis = basis_Mg + basis_O
self.assertEqual(len(basis._tag_list),
len(basis_Mg._tag_list) + len(basis_O._tag_list))
basis.center_coordinates_in_unit_cell()
self.assertEqual(basis.get_spacegroup()["Number"], 225)
def test_get_equivalent_atoms(self):
cell = 2.2 * np.identity(3)
Al_sc = Atoms('AlFe',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
Al_sc.set_repeat([2, 2, 2])
def test_get_ir_reciprocal_mesh(self):
cell = 2.2 * np.identity(3)
Al_sc = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
self.assertEqual(len(Al_sc.get_ir_reciprocal_mesh([3, 3, 3])[0]), 27)
def test_get_space_group(self):
cell = 2.2 * np.identity(3)
Al_sc = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
self.assertEqual(Al_sc.get_spacegroup()['InternationalTableSymbol'],
'Im-3m')
self.assertEqual(Al_sc.get_spacegroup()['Number'], 229)
cell = 4.2 * (0.5 * np.ones((3, 3)) - 0.5 * np.eye(3))
Al_fcc = Atoms('Al', scaled_positions=[(0, 0, 0)], cell=cell)
self.assertEqual(Al_fcc.get_spacegroup()['InternationalTableSymbol'],
'Fm-3m')
self.assertEqual(Al_fcc.get_spacegroup()['Number'], 225)
a = 3.18
c = 1.623 * a
cell = np.eye(3)
cell[0, 0] = a
cell[2, 2] = c
cell[1, 0] = -a / 2.
cell[1, 1] = np.sqrt(3) * a / 2.
pos = np.array([[0., 0., 0.], [1. / 3., 2. / 3., 1. / 2.]])
Mg_hcp = Atoms('Mg2', scaled_positions=pos, cell=cell)
self.assertEqual(Mg_hcp.get_spacegroup()['Number'], 194)
cell = np.eye(3)
cell[0, 0] = a
cell[2, 2] = c
cell[1, 1] = np.sqrt(3) * a
pos = np.array([[0., 0., 0.], [0.5, 0.5, 0.], [0.5, 0.16666667, 0.5],
[0., 0.66666667, 0.5]])
Mg_hcp = Atoms('Mg4', scaled_positions=pos, cell=cell)
self.assertEqual(Mg_hcp.get_spacegroup()['Number'], 194)
def test__init__(self):
pos, cell = generate_fcc_lattice()
pse = PeriodicTable()
el = pse.element("Al")
basis = Atoms()
self.assertIsInstance(basis, Atoms)
self.assertIsInstance(basis.info, dict)
self.assertIsInstance(basis.arrays, dict)
self.assertIsInstance(basis.adsorbate_info, dict)
self.assertIsInstance(basis.units, dict)
self.assertIsInstance(basis.pbc, (bool, list, np.ndarray))
self.assertIsInstance(basis.indices, np.ndarray)
self.assertIsNone(basis._internal_positions)
self.assertIsNone(basis.positions)
self.assertIsNone(basis.scaled_positions)
self.assertIsInstance(basis.species, list)
self.assertIsInstance(basis.elements, np.ndarray)
self.assertIsNone(basis.cell)
basis = Atoms(symbols='Al', positions=pos, cell=cell)
self.assertIsInstance(basis, Atoms)
self.assertEqual(basis.get_spacegroup()["Number"], 225)
basis = Atoms(elements='Al', positions=pos, cell=cell)
self.assertIsInstance(basis, Atoms)
basis = Atoms(elements=['Al'], positions=pos, cell=cell)
self.assertIsInstance(basis, Atoms)
self.assertRaises(ValueError,
Atoms,
symbols="Pt",
elements='Al',
positions=pos,
cell=cell)
basis = Atoms(numbers=[13], positions=pos, cell=cell)
self.assertEqual(basis.get_majority_species()[1], "Al")
basis = Atoms(species=[el], indices=[0], positions=pos, cell=cell)
self.assertEqual(basis.get_majority_species()[1], "Al")
self.assertIsInstance(basis, Atoms)
self.assertIsInstance(basis.info, dict)
self.assertIsInstance(basis.arrays, dict)
self.assertIsInstance(basis.adsorbate_info, dict)
self.assertIsInstance(basis.units, dict)
self.assertIsInstance(basis.pbc, (bool, list, np.ndarray))
self.assertIsInstance(basis.indices, np.ndarray)
self.assertIsInstance(basis.species, list)
self.assertIsInstance(basis.cell, np.ndarray)
self.assertIsInstance(basis._internal_positions, np.ndarray)
self.assertIsInstance(basis.positions, np.ndarray)
self.assertIsInstance(basis.scaled_positions, np.ndarray)
self.assertIsInstance(basis.elements, np.ndarray)
