def test_pwscf_crystal_instance(file, expected_spg):
"""Test the construction of Crystal instances, and check against expected symmetry properties"""
parser = PWSCFParser(file)
crystal = Crystal.from_pwscf(file)
# COmparison of lattice vectors
assert np.allclose(
np.array(crystal.lattice_vectors),
np.array(parser.lattice_vectors()),
)
# Comparison requires slighly relaxed precision
assert crystal.symmetry(
symprec=1e-1)["international_number"] == expected_spg
def test_crystal_instance(self):
""" Test the construction of Crystal instances, and check against expected symmetry properties """
for parser, expected_spg in zip(
(self.parser_tise2, self.parser_snse, self.parser_graphite),
(164, 62, 194)):
with self.subTest(parser.filename):
crystal = Crystal.from_pwscf(parser.filename)
# COmparison of lattice vectors
self.assertTrue(
np.allclose(
np.array(crystal.lattice_vectors),
np.array(parser.lattice_vectors()),
))
# Comparison requires slighly relaxed precision
self.assertEqual(
crystal.symmetry(symprec=1e-1)["international_number"],
expected_spg)
