def test_missing_cell_file(self):
"""Check error raised if PDOS given without .cell file"""
kwargs = self.read_dos_kwargs.copy()
del kwargs['cell_file']
with self.assertRaises(OSError):
tdos, pdos = read_dos(**kwargs)
def test_tdos_only(self):
kwargs = self.read_dos_kwargs.copy()
del kwargs['pdos_file']
del kwargs['cell_file']
tdos, pdos = read_dos(**kwargs)
for spin, densities in self.ref_data['dos'].densities.items():
assert_array_almost_equal(tdos.densities[spin], densities)
self.assertFalse(pdos)
def test_pdos(self):
tdos, pdos = read_dos(**self.read_dos_kwargs)
for spin, densities in self.ref_data['dos'].densities.items():
assert_array_almost_equal(tdos.densities[spin], densities)
for component, orbital_data in self.ref_data['pdos'].items():
for orbital, dos in orbital_data.items():
for spin, densities in dos.densities.items():
assert_array_almost_equal(
pdos[component][orbital].densities[spin], densities)