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def test_magres():
import numpy as np
from ase.io import read, write
from ase.build import bulk
from ase.calculators.singlepoint import SinglePointDFTCalculator
# Test with fictional data
si2 = bulk('Si')
ms = np.ones((2, 3, 3))
si2.set_array('ms', ms)
efg = np.repeat([[[1, 0, 0], [0, 1, 0], [0, 0, -2]]], 2, axis=0)
si2.set_array('efg', efg)
calc = SinglePointDFTCalculator(si2)
calc.results['sus'] = np.eye(3) * 2
si2.calc = calc
si2.info['magres_units'] = {'ms': 'ppm',
'efg': 'au',
'sus': '10^-6.cm^3.mol^-1'}
write('si2_test.magres', si2)
si2 = read('si2_test.magres')
assert (np.trace(si2.get_array('ms')[0]) == 3)
assert (np.all(np.isclose(si2.get_array('efg')[:, 2, 2], -2)))
assert (np.all(np.isclose(si2.calc.results['sus'], np.eye(3) * 2)))
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