def test_make_unitcell(tmpdir, mocker):
tmpdir.chdir()
vasprun_band_mock = mocker.Mock(spec=Vasprun, autospec=True)
outcar_band_mock = mocker.Mock(spec=Outcar, autospec=True)
outcar_dielectric_mock = mocker.Mock(spec=Outcar, autospec=True)
args = Namespace(vasprun_band=vasprun_band_mock,
outcar_band=outcar_band_mock,
outcar_dielectric_clamped=outcar_dielectric_mock,
outcar_dielectric_ionic=outcar_dielectric_mock,
name="H")
mock = mocker.patch(
"pydefect.cli.vasp.main_vasp_functions.make_unitcell_from_vasp")
mock.return_value = Unitcell(system="H",
vbm=1.0,
cbm=2.0,
ele_dielectric_const=np.eye(3).tolist(),
ion_dielectric_const=np.eye(3).tolist())
make_unitcell(args)
mock.assert_called_once_with(
vasprun_band=vasprun_band_mock,
outcar_band=outcar_band_mock,
outcar_dielectric_clamped=outcar_dielectric_mock,
outcar_dielectric_ionic=outcar_dielectric_mock,
system_name="H")
def unitcell():
ele = [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
ion = [[10, 20, 30], [40, 50, 60], [70, 80, 90]]
return Unitcell(vbm=0.1,
cbm=5.1,
ele_dielectric_const=ele,
ion_dielectric_const=ion)
def unitcell():
ele = [[1.0, 2.0, 3.0], [4.0, 5.0, 6.0], [7.0, 8.0, 9.0]]
ion = [[10.0, 20.0, 30.0], [40.0, 50.0, 60.0], [70.0, 80.0, 90.0]]
return Unitcell(system="MgAl2O4",
vbm=-1.5053,
cbm=5.1,
ele_dielectric_const=ele,
ion_dielectric_const=ion)
def make_unitcell_from_vasp(vasprun_band: Vasprun, outcar_band: Outcar,
outcar_dielectric_clamped,
outcar_dielectric_ionic) -> Unitcell:
outcar_dielectric_clamped.read_lepsilon()
outcar_dielectric_ionic.read_lepsilon_ionic()
band_edge_properties = VaspBandEdgeProperties(vasprun_band, outcar_band)
vbm, cbm = band_edge_properties.vbm_cbm
return Unitcell(
vbm=vbm,
cbm=cbm,
ele_dielectric_const=outcar_dielectric_clamped.dielectric_tensor,
ion_dielectric_const=outcar_dielectric_ionic.dielectric_ionic_tensor)
def test_make_unitcell(mocker):
vasprun_band_mock = mocker.Mock(spec=Vasprun, autospec=True)
outcar_band_mock = mocker.Mock(spec=Outcar, autospec=True)
outcar_dielectric_mock = mocker.Mock(spec=Outcar, autospec=True)
args = Namespace(vasprun_band=vasprun_band_mock,
outcar_band=outcar_band_mock,
outcar_dielectric_clamped=outcar_dielectric_mock,
outcar_dielectric_ionic=outcar_dielectric_mock)
mock = mocker.patch("pydefect.cli.vasp.main_function.make_unitcell_from_vasp")
mock.return_value = Unitcell(vbm=1.0,
cbm=2.0,
ele_dielectric_const=np.eye(3),
ion_dielectric_const=np.eye(3))
make_unitcell(args)
mock.assert_called_once_with(vasprun_band=vasprun_band_mock,
outcar_band=outcar_band_mock,
outcar_dielectric_clamped=outcar_dielectric_mock,
outcar_dielectric_ionic=outcar_dielectric_mock)
def make_unitcell_from_vasp(vasprun_band: Vasprun,
outcar_band: Outcar,
outcar_dielectric_clamped: Outcar,
outcar_dielectric_ionic: Outcar,
system_name: str = None) -> Unitcell:
name = (system_name
or vasprun_band.final_structure.composition.reduced_formula)
outcar_dielectric_clamped.read_lepsilon()
outcar_dielectric_ionic.read_lepsilon_ionic()
band_edge_properties = VaspBandEdgeProperties(vasprun_band, outcar_band)
vbm, cbm = band_edge_properties.vbm_cbm
return Unitcell(
system=name,
# vbm and cbm are <class 'numpy.float64'>.
vbm=float(vbm),
cbm=float(cbm),
ele_dielectric_const=outcar_dielectric_clamped.dielectric_tensor,
ion_dielectric_const=outcar_dielectric_ionic.dielectric_ionic_tensor)