def setUp(self):
self.parser_tise2 = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_tise2.out")
self.parser_snse = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_snse.out")
self.parser_graphite = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_graphite.out")
def test_pwscf_reciprocal_vectors_alat():
"""Test the parsing of reciprocal vectors in alat units"""
parser_tise2 = PWSCFParser(
Path(__file__).parent / "data" / "pwscf_tise2.out")
b1, b2, b3 = parser_tise2.reciprocal_vectors_alat()
assert np.allclose(b1, np.array([1.011_138, 0.585_904, 0.001_336]))
assert np.allclose(b2, np.array([0.001_839, 1.168_623, -0.001_336]))
assert np.allclose(b3, np.array([0.001_203, -0.000_695, 0.598_942]))
def test_pwscf_lattice_vectors_alat():
"""Test the parsing of lattice vectors in alat units"""
parser_tise2 = PWSCFParser(
Path(__file__).parent / "data" / "pwscf_tise2.out")
a1, a2, a3 = parser_tise2.lattice_vectors_alat()
assert np.allclose(a1, np.array([0.989_891, -0.001_560, -0.001_990]))
assert np.allclose(a2, np.array([-0.496_296, 0.856_491, 0.001_990]))
assert np.allclose(a3, np.array([-0.003_315, 0.001_914, 1.669_621]))
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_pwscf_alat(file, alat):
"""Test the parsing of the lattice parameter (alat)"""
parser = PWSCFParser(file)
assert parser.alat == alat
assert round(abs(parser.alat - parser.celldm[1]), 4) == 0
class TestPWSCFParser(unittest.TestCase):
def setUp(self):
self.parser_tise2 = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_tise2.out")
self.parser_snse = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_snse.out")
self.parser_graphite = PWSCFParser(
Path(".") / "tests" / "data" / "pwscf_graphite.out")
def test_alat(self):
""" Test the parsing of the lattice parameter (alat) """
self.assertEqual(self.parser_tise2.alat, 6.6764)
self.assertEqual(self.parser_snse.alat, 21.4862)
self.assertEqual(self.parser_graphite.alat, 4.6563)
self.assertAlmostEqual(self.parser_tise2.alat,
self.parser_tise2.celldm[1],
places=4)
self.assertAlmostEqual(self.parser_snse.alat,
self.parser_snse.celldm[1],
places=4)
self.assertAlmostEqual(self.parser_graphite.alat,
self.parser_graphite.celldm[1],
places=4)
def test_natoms(self):
""" Test the parsing of the number of unit cell atoms """
self.assertEqual(self.parser_tise2.natoms, 3)
self.assertEqual(self.parser_snse.natoms, 8)
self.assertEqual(self.parser_graphite.natoms, 4)
def test_lattice_vectors_alat(self):
""" Test the parsing of lattice vectors in alat units """
a1, a2, a3 = self.parser_tise2.lattice_vectors_alat()
self.assertTrue(
np.allclose(a1, np.array([0.989_891, -0.001_560, -0.001_990])))
self.assertTrue(
np.allclose(a2, np.array([-0.496_296, 0.856_491, 0.001_990])))
self.assertTrue(
np.allclose(a3, np.array([-0.003_315, 0.001_914, 1.669_621])))
def test_reciprocal_vectors_alat(self):
""" Test the parsing of reciprocal vectors in alat units """
b1, b2, b3 = self.parser_tise2.reciprocal_vectors_alat()
self.assertTrue(
np.allclose(b1, np.array([1.011_138, 0.585_904, 0.001_336])))
self.assertTrue(
np.allclose(b2, np.array([0.001_839, 1.168_623, -0.001_336])))
self.assertTrue(
np.allclose(b3, np.array([0.001_203, -0.000_695, 0.598_942])))
def test_atoms(self):
for parser in (self.parser_tise2, self.parser_snse,
self.parser_graphite):
atoms = parser.atoms()
self.assertEqual(len(atoms), parser.natoms)
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)
def test_pwscf_atoms(file):
parser = PWSCFParser(file)
atoms = parser.atoms()
assert len(atoms) == parser.natoms
def test_pwscf_natoms(file, natoms):
"""Test the parsing of the number of unit cell atoms"""
parser = PWSCFParser(file)
assert parser.natoms == natoms