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test_magnetic_dataset.py
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test_magnetic_dataset.py
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import unittest
import numpy as np
from spglib import get_magnetic_symmetry_dataset, get_symmetry_dataset
class TestMagneticDataset(unittest.TestCase):
def test_type1(self):
# 0.107_Ho2Ge2O7.mcif
# Type-I: 92.111 P 4abw 2nw
lattice = np.diag([6.8083, 6.8083, 12.3795])
positions = np.array(
[
[0.87664, 0.35295, 0.13499],
[0.14705, 0.37664, 0.38499],
[0.85295, 0.62336, 0.88499],
[0.37664, 0.14705, 0.61501],
[0.62336, 0.85295, 0.11501],
[0.12336, 0.64705, 0.63499],
[0.35295, 0.87664, 0.86501],
[0.64705, 0.12336, 0.36501],
]
)
numbers = [0, 0, 0, 0, 0, 0, 0, 0]
magmoms = np.array(
[
[1.67, -8.9, 0.0],
[8.9, 1.67, 0.0],
[-8.9, -1.67, 0.0],
[1.67, 8.9, 0.0],
[-1.67, -8.9, 0.0],
[-1.67, 8.9, 0.0],
[-8.9, 1.67, 0.0],
[8.9, -1.67, 0.0],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["hall_number"] == 369
assert dataset["msg_type"] == 1
assert dataset["uni_number"] == 771 # BNS=92.111
# all dataset['time_reversals'] should be False
assert not np.any(dataset["time_reversals"])
def test_type3(self):
# MAGNDATA 0.101_Mn2GeO4.mcif
# Type-III
# BNS: Pn'm'a" (62.446)
# MHall: -P 2ac 2n'
lattice = np.array(
[
[1.06949000e01, 0.00000000e00, 0.00000000e00],
[3.84998337e-16, 6.28750000e00, 0.00000000e00],
[3.09590711e-16, 3.09590711e-16, 5.05600000e00],
]
)
positions = np.array(
[
[0.0, 0.0, 0.0],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.5],
[0.0, 0.5, 0.0],
[0.2794, 0.25, 0.9906],
[0.2206, 0.75, 0.4906],
[0.7206, 0.75, 0.0094],
[0.7794, 0.25, 0.5094],
]
)
numbers = [0, 0, 0, 0, 0, 0, 0, 0]
magmoms = np.array(
[
[3.0, 0.4, 0.0],
[-3.0, -0.4, 0.0],
[-3.0, 0.4, 0.0],
[3.0, -0.4, 0.0],
[4.5, 0.0, 0.0],
[-4.5, 0.0, 0.0],
[4.5, 0.0, 0.0],
[-4.5, 0.0, 0.0],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["hall_number"] == 292
assert dataset["msg_type"] == 3
assert dataset["uni_number"] == 544
def test_monoclinic(self):
# MAGNDATA 0.103_Mn2GeO4.mcif
# Type-I
# unique axis-c
a = 10.69260000
b = 6.28510000
c = 5.05570000
lattice = np.diag([a, b, c])
positions = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[0.50000000, 0.00000000, 0.50000000],
[0.00000000, 0.50000000, 0.00000000],
[0.50000000, 0.50000000, 0.50000000],
[0.27940000, 0.25000000, 0.99030000],
[0.22060000, 0.75000000, 0.49030000],
[0.72060000, 0.75000000, 0.00970000],
[0.77940000, 0.25000000, 0.50970000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0])
magmoms = np.array(
[
[1.90000000, 2.80000000, 0.30000000],
[-1.90000000, -2.80000000, 0.30000000],
[1.70000000, 2.40000000, -0.30000000],
[-1.70000000, -2.40000000, -0.30000000],
[2.90000000, 3.40000000, 0.00000000],
[-2.90000000, -3.40000000, 0.00000000],
[2.90000000, 3.40000000, 0.00000000],
[-2.90000000, -3.40000000, 0.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["msg_type"] == 1
assert dataset["uni_number"] == 82 # BNS: 14.75
assert np.allclose(
dataset["transformation_matrix"],
np.array([[0, 1, 0], [0, 0, 1], [1, 0, 0]]),
)
assert np.allclose(dataset["std_rotation_matrix"], np.eye(3))
std_lattice_expect = np.array([[0, b, 0], [0, 0, c], [a, 0, 0]]) # unique-axis
assert np.allclose(dataset["std_lattice"], std_lattice_expect)
std_positions_expect = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.50000000, 0.50000000],
[0.50000000, 0.00000000, 0.00000000],
[0.50000000, 0.50000000, 0.50000000],
[0.25000000, 0.99030000, 0.27940000],
[0.75000000, 0.49030000, 0.22060000],
[0.75000000, 0.00970000, 0.72060000],
[0.25000000, 0.50970000, 0.77940000],
]
)
assert np.allclose(dataset["std_positions"], std_positions_expect)
assert np.allclose(dataset["std_tensors"], magmoms)
def test_centered_monoclinic(self):
# MAGNDATA: 0.208_TlFe1.6Se2.mcif
lattice = np.array(
[
[8.62700000, 0.00000000, 0.00000000],
[0.00000000, 8.62700000, 0.00000000],
[0.00000000, 0.00000000, 13.82200000],
]
)
positions = np.array(
[
[0.09250000, 0.19644000, 0.24573000],
[0.59250000, 0.69644000, 0.74573000],
[0.09250000, 0.19644000, 0.75427000],
[0.59250000, 0.69644000, 0.25427000],
[0.90750000, 0.80356000, 0.24573000],
[0.40750000, 0.30356000, 0.74573000],
[0.90750000, 0.80356000, 0.75427000],
[0.40750000, 0.30356000, 0.25427000],
[0.80356000, 0.09250000, 0.24573000],
[0.30356000, 0.59250000, 0.74573000],
[0.80356000, 0.09250000, 0.75427000],
[0.30356000, 0.59250000, 0.25427000],
[0.19644000, 0.90750000, 0.24573000],
[0.69644000, 0.40750000, 0.74573000],
[0.19644000, 0.90750000, 0.75427000],
[0.69644000, 0.40750000, 0.25427000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
magmoms = np.array(
[
[2.67400000, -1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[2.67400000, -1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
[-2.67400000, 1.33700000, 0.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 67
def test_trigonal(self):
# MAGNDATA: 0.108_Mn3Ir.mcif
# hall_number=459 (166:R)
# Type-III, BNS: 166.101
lattice = np.array(
[
[3.77000000, 0.00000000, 0.00000000],
[0.00000000, 3.77000000, 0.00000000],
[0.00000000, 0.00000000, 3.77000000],
]
)
positions = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.50000000, 0.50000000],
[0.50000000, 0.00000000, 0.50000000],
[0.50000000, 0.50000000, 0.00000000],
]
)
numbers = np.array([0, 1, 1, 1])
magmoms = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[2.00000000, -1.00000000, -1.00000000],
[-1.00000000, 2.00000000, -1.00000000],
[-1.00000000, -1.00000000, 2.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 1331
assert dataset["hall_number"] == 458 # choose hexagonal axes in default
assert dataset["msg_type"] == 3
assert len(dataset["time_reversals"]) == 12
# Use hexagonal axes for standardized cell
assert np.around(1 / np.linalg.det(dataset["transformation_matrix"])) == 3
assert dataset["std_positions"].shape[0] == positions.shape[0] * 3
assert dataset["std_types"].shape[0] == numbers.shape[0] * 3
assert dataset["std_tensors"].shape[0] == magmoms.shape[0] * 3
# Test hR with the standardized cell
std_cell = (
dataset["std_lattice"],
dataset["std_positions"],
dataset["std_types"],
dataset["std_tensors"],
)
dataset2 = get_magnetic_symmetry_dataset(std_cell)
assert dataset2["uni_number"] == 1331
assert dataset2["hall_number"] == 458
assert dataset2["n_operations"] == 12 * 3
assert np.isclose(
np.linalg.det(dataset2["primitive_lattice"]), np.linalg.det(lattice)
)
def test_conventional(self):
# MAGNDATA: 0.110_Cr2O3.mcif
# BNS: 15.87, MHall: C 2yc' -1'
lattice = np.array(
[
[4.95700000, 0.00000000, 0.00000000],
[-2.47850000, 4.29288793, 0.00000000],
[0.00000000, 0.00000000, 13.59230000],
]
)
positions = np.array(
[
[0.00000000, 0.00000000, 0.34751000],
[0.33333333, 0.66666667, 0.01417667],
[0.66666667, 0.33333333, 0.68084333],
[0.33333333, 0.66666667, 0.51417667],
[0.66666667, 0.33333333, 0.18084333],
[0.00000000, 0.00000000, 0.84751000],
[0.33333333, 0.66666667, 0.81915667],
[0.00000000, 0.00000000, 0.15249000],
[0.66666667, 0.33333333, 0.48582333],
[0.00000000, 0.00000000, 0.65249000],
[0.66666667, 0.33333333, 0.98582333],
[0.33333333, 0.66666667, 0.31915667],
[0.30570000, 0.00000000, 0.25000000],
[0.63903333, 0.66666667, 0.91666667],
[0.97236667, 0.33333333, 0.58333333],
[0.02763333, 0.66666667, 0.41666667],
[0.36096667, 0.33333333, 0.08333333],
[0.69430000, 0.00000000, 0.75000000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1])
magmoms = np.array(
[
[-1.00000000, 0.00000000, 0.00000000],
[-1.00000000, 0.00000000, 0.00000000],
[-1.00000000, 0.00000000, 0.00000000],
[-1.00000000, 0.00000000, 0.00000000],
[-1.00000000, 0.00000000, 0.00000000],
[-1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[1.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 94
assert dataset["hall_number"] == 90
assert dataset["rotations"].shape[0] == 12
# Original hP setting with 18 atoms are converted to mS
# with 12 (= 18 / 3 * 2) atoms
assert dataset["n_std_atoms"] == 12
def test_type4(self):
# MAGNDATA: 0.651_Er3Cu4Sn4.mcif
# _space_group_magn.number_BNS 12.63
lattice = np.array(
[
[16.08310000, 0.00000000, 0.00000000],
[0.00000000, 4.38870000, 0.00000000],
[-5.97205829, 0.00000000, 12.38135828],
]
)
positions = np.array(
[
[0.00000000, 0.00000000, 0.25000000],
[0.50000000, 0.50000000, 0.25000000],
[0.00000000, 0.00000000, 0.75000000],
[0.50000000, 0.50000000, 0.75000000],
[0.12900000, 0.00000000, 0.05850000],
[0.62900000, 0.50000000, 0.05850000],
[0.12900000, 0.00000000, 0.55850000],
[0.62900000, 0.50000000, 0.55850000],
[0.87100000, 0.00000000, 0.44150000],
[0.37100000, 0.50000000, 0.44150000],
[0.87100000, 0.00000000, 0.94150000],
[0.37100000, 0.50000000, 0.94150000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
magmoms = np.array(
[
[0.00000000, 8.86000000, 0.00000000],
[0.00000000, 8.86000000, 0.00000000],
[-0.00000000, -8.86000000, 0.00000000],
[-0.00000000, -8.86000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 70
assert dataset["hall_number"] == 63
assert dataset["msg_type"] == 4
def test_nonstandard_setting(self):
# MAGNDATA: 0.131_Mn\(N\(CN2\)\)2.mcif
# BNS: 58.398
lattice = np.array(
[
[6.10960000, 0.00000000, 0.00000000],
[0.00000000, 7.25550000, 0.00000000],
[0.00000000, 0.00000000, 7.57080000],
]
)
positions = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[0.50000000, 0.50000000, 0.50000000],
[0.27320000, 0.85790000, 0.35200000],
[0.22680000, 0.35790000, 0.14800000],
[0.72680000, 0.14210000, 0.64800000],
[0.77320000, 0.64210000, 0.85200000],
[0.77320000, 0.64210000, 0.14800000],
[0.72680000, 0.14210000, 0.35200000],
[0.22680000, 0.35790000, 0.85200000],
[0.27320000, 0.85790000, 0.64800000],
]
)
numbers = np.array([0, 0, 1, 1, 1, 1, 1, 1, 1, 1])
magmoms = np.array(
[
[5.01000000, 0.00000000, 0.00000000],
[-5.01000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 496
assert dataset["msg_type"] == 3
def test_nonstandard_setting2(self):
# MAGNDATA: 0.129_Cu3Mo2O9.mcif
# _space_group_magn.number_BNS 19.27
lattice = np.array(
[
[7.64760000, 0.00000000, 0.00000000],
[0.00000000, 6.88550000, 0.00000000],
[0.00000000, 0.00000000, 14.60580000],
]
)
positions = np.array(
[
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.50000000, 0.00000000],
[0.50000000, 0.50000000, 0.50000000],
[0.50000000, 0.00000000, 0.50000000],
[0.33860000, 0.25000000, 0.64260000],
[0.66140000, 0.75000000, 0.35740000],
[0.83860000, 0.25000000, 0.85740000],
[0.16140000, 0.75000000, 0.14260000],
[0.20550000, 0.25000000, 0.43720000],
[0.79450000, 0.75000000, 0.56280000],
[0.70550000, 0.25000000, 0.06280000],
[0.29450000, 0.75000000, 0.93720000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
magmoms = np.array(
[
[0.70000000, 0.00000000, 0.70000000],
[-0.70000000, -0.00000000, -0.70000000],
[-0.70000000, 0.00000000, 0.70000000],
[0.70000000, -0.00000000, -0.70000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.00000000, 0.00000000, 0.00000000],
[0.70000000, 0.00000000, 0.70000000],
[-0.70000000, -0.00000000, -0.70000000],
[-0.70000000, 0.00000000, 0.70000000],
[0.70000000, -0.00000000, -0.70000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 125
def test_nonstandard_setting3(self):
lattice = np.array(
[
[19.27760000, 0.00000000, 0.00000000],
[0.00000000, 9.24090000, 0.00000000],
[0.00000000, 0.00000000, 5.46760000],
]
)
positions = np.array(
[
[0.12280000, 0.34560000, 0.35920000],
[0.37720000, 0.65440000, 0.85920000],
[0.37720000, 0.84560000, 0.35920000],
[0.12280000, 0.15440000, 0.85920000],
[0.62280000, 0.15440000, 0.64080000],
[0.87720000, 0.84560000, 0.14080000],
[0.87720000, 0.65440000, 0.64080000],
[0.62280000, 0.34560000, 0.14080000],
[0.37770000, 0.48180000, 0.34870000],
[0.12230000, 0.51820000, 0.84870000],
[0.12230000, 0.98180000, 0.34870000],
[0.37770000, 0.01820000, 0.84870000],
[0.87770000, 0.01820000, 0.65130000],
[0.62230000, 0.98180000, 0.15130000],
[0.62230000, 0.51820000, 0.65130000],
[0.87770000, 0.48180000, 0.15130000],
]
)
numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
magmoms = np.array(
[
[4.05000000, 0.00000000, 0.10000000],
[-4.05000000, 0.00000000, 0.10000000],
[4.05000000, -0.00000000, -0.10000000],
[-4.05000000, -0.00000000, -0.10000000],
[-4.05000000, 0.00000000, 0.10000000],
[4.05000000, 0.00000000, 0.10000000],
[-4.05000000, -0.00000000, -0.10000000],
[4.05000000, -0.00000000, -0.10000000],
[4.05000000, 0.00000000, 0.10000000],
[-4.05000000, 0.00000000, 0.10000000],
[4.05000000, -0.00000000, -0.10000000],
[-4.05000000, -0.00000000, -0.10000000],
[-4.05000000, 0.00000000, 0.10000000],
[4.05000000, 0.00000000, 0.10000000],
[-4.05000000, -0.00000000, -0.10000000],
[4.05000000, -0.00000000, -0.10000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 533
def test_nonstandard_type4(self):
# MAGNDATA: 1.14_Ho2BaNiO5.mcif
# Non-standard centering
lattice = np.array(
[
[7.50910000, 0.00000000, 0.00000000],
[0.00000000, 5.73190000, 0.00000000],
[0.00000000, 0.00000000, 22.54300000],
]
)
positions = np.array(
[
[0.25000000, 0.00000000, 0.10125000],
[0.50000000, 0.50000000, 0.85125000],
[0.75000000, 0.00000000, 0.60125000],
[0.00000000, 0.50000000, 0.35125000],
[0.75000000, 0.00000000, 0.10125000],
[0.00000000, 0.50000000, 0.85125000],
[0.50000000, 0.50000000, 0.35125000],
[0.25000000, 0.00000000, 0.60125000],
[0.75000000, 0.00000000, 0.39875000],
[0.50000000, 0.50000000, 0.64875000],
[0.25000000, 0.00000000, 0.89875000],
[0.00000000, 0.50000000, 0.14875000],
[0.25000000, 0.00000000, 0.39875000],
[0.00000000, 0.50000000, 0.64875000],
[0.50000000, 0.50000000, 0.14875000],
[0.75000000, 0.00000000, 0.89875000],
[0.00000000, 0.00000000, 0.00000000],
[0.25000000, 0.50000000, 0.75000000],
[0.50000000, 0.00000000, 0.50000000],
[0.75000000, 0.50000000, 0.25000000],
[0.50000000, 0.00000000, 0.00000000],
[0.75000000, 0.50000000, 0.75000000],
[0.25000000, 0.50000000, 0.25000000],
[0.00000000, 0.00000000, 0.50000000],
]
)
numbers = np.array(
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1]
)
magmoms = np.array(
[
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[-0.12000000, -0.00000000, -9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.12000000, 0.00000000, 9.06000000],
[0.58000000, -0.00000000, -1.26000000],
[0.58000000, -0.00000000, -1.26000000],
[0.58000000, -0.00000000, -1.26000000],
[0.58000000, -0.00000000, -1.26000000],
[-0.58000000, 0.00000000, 1.26000000],
[-0.58000000, 0.00000000, 1.26000000],
[-0.58000000, 0.00000000, 1.26000000],
[-0.58000000, 0.00000000, 1.26000000],
]
)
dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
assert dataset["uni_number"] == 97
def test_std_rotation(self):
# Cmce
rigid_rotation = np.array(
[
[1 / np.sqrt(2), -1 / np.sqrt(2), 0],
[1 / np.sqrt(2), 1 / np.sqrt(2), 0],
[0, 0, 1],
]
)
a = 7.17851431
b = 3.99943947
c = 8.57154746
lattice = np.diag([a, b, c]) @ rigid_rotation.T
positions = [
[0.0, 0.84688439, 0.1203133],
[0.0, 0.65311561, 0.6203133],
[0.0, 0.34688439, 0.3796867],
[0.0, 0.15311561, 0.8796867],
[0.5, 0.34688439, 0.1203133],
[0.5, 0.15311561, 0.6203133],
[0.5, 0.84688439, 0.3796867],
[0.5, 0.65311561, 0.8796867],
]
numbers = [
35,
] * len(positions)
dataset_sg = get_symmetry_dataset((lattice, positions, numbers))
assert np.allclose(dataset_sg["std_lattice"], np.diag([a, b, c]))
assert np.allclose(dataset_sg["transformation_matrix"], np.eye(3))
assert np.allclose(dataset_sg["std_rotation_matrix"], rigid_rotation.T)
magmoms = [1.0] * len(positions)
dataset_msg = get_symmetry_dataset((lattice, positions, numbers, magmoms))
assert np.allclose(dataset_msg["std_lattice"], np.diag([a, b, c]))
assert np.allclose(dataset_msg["transformation_matrix"], np.eye(3))
assert np.allclose(dataset_msg["std_rotation_matrix"], rigid_rotation.T)
if __name__ == "__main__":
suite = unittest.TestLoader().loadTestsFromTestCase(TestMagneticDataset)
unittest.TextTestRunner(verbosity=2).run(suite)