<filename>tests/unit/properties/non_scalar/test_band_gaps.py<gh_stars>0
from mock import MagicMock

from tests.unit import UnitTestBase
from express.properties.non_scalar.bandgaps import BandGaps
from tests.fixtures.data import EIGENVALUES_AT_KPOINTS, IBZ_K_POINTS

BAND_GAPS = {
    "eigenvalues": [
        {
            "eigenvalues": [
                {
                    "energies": [
                        6.2693,
                        6.2693,
                        8.7114,
                        8.7114
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                0,
                0,
                0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0608,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.5,
            "kpoint": [
                0.2887,
                0.2041,
                -0.5
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0608,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                0.0,
                -0.6124,
                0.0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        3.4107,
                        3.4107,
                        6.9196,
                        6.9196
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.5,
            "kpoint": [
                0.2887,
                -0.4082,
                -0.5
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0609,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                -0.5774,
                0.2041,
                0.0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        3.4107,
                        3.4107,
                        6.9196,
                        6.9196
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                -0.5774,
                -0.4082,
                0.0
            ]
        }
    ],
    "values": [
        {
            "units": "eV",
            "kpointConduction": [
                0.0,
                0.0,
                0.0
            ],
            "type": "direct",
            "value": 2.4420081600000003,
            "kpointValence": [
                0.0,
                0.0,
                0.0
            ]
        },
        {
            "units": "eV",
            "kpointConduction": [
                -4.8471013318887174e-17,
                -0.4999999999999998,
                -0.5000000000000001
            ],
            "type": "indirect",
            "value": 0.65023092000000027,
            "kpointValence": [
                0.0,
                0.0,
                0.0
            ]
        }
    ],
    "name": "band_gaps"
}


class BandGapsTest(UnitTestBase):
    def setUp(self):
        super(BandGapsTest, self).setUp()

    def tearDown(self):
        super(BandGapsTest, self).setUp()

    def test_band_gaps(self):
        parser = MagicMock()
        parser.attach_mock(MagicMock(return_value=1), "nspins")
        parser.attach_mock(MagicMock(return_value=6.6), "fermi_energy")
        parser.attach_mock(MagicMock(return_value=None), "band_gaps_direct")
        parser.attach_mock(MagicMock(return_value=None), "band_gaps_indirect")
        parser.attach_mock(MagicMock(return_value=IBZ_K_POINTS), "ibz_k_points")
        parser.attach_mock(MagicMock(return_value=EIGENVALUES_AT_KPOINTS), "eigenvalues_at_kpoints")
        property_ = BandGaps("band_gaps", parser)
        self.assertDeepAlmostEqual(property_.serialize_and_validate(), BAND_GAPS)

<filename>tests/unit/properties/non_scalar/test_band_gaps.py<gh_stars>0
from mock import MagicMock

from tests.unit import UnitTestBase
from express.properties.non_scalar.bandgaps import BandGaps
from tests.fixtures.data import EIGENVALUES_AT_KPOINTS, IBZ_K_POINTS

BAND_GAPS = {
    "eigenvalues": [
        {
            "eigenvalues": [
                {
                    "energies": [
                        6.2693,
                        6.2693,
                        8.7114,
                        8.7114
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                0,
                0,
                0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0608,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.5,
            "kpoint": [
                0.2887,
                0.2041,
                -0.5
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0608,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                0.0,
                -0.6124,
                0.0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        3.4107,
                        3.4107,
                        6.9196,
                        6.9196
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.5,
            "kpoint": [
                0.2887,
                -0.4082,
                -0.5
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        5.0609,
                        5.0609,
                        7.695,
                        9.4927
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                -0.5774,
                0.2041,
                0.0
            ]
        },
        {
            "eigenvalues": [
                {
                    "energies": [
                        3.4107,
                        3.4107,
                        6.9196,
                        6.9196
                    ],
                    "spin": 0.5,
                    "occupations": [
                        1.0,
                        1.0,
                        0.0,
                        0.0
                    ]
                }
            ],
            "weight": 0.25,
            "kpoint": [
                -0.5774,
                -0.4082,
                0.0
            ]
        }
    ],
    "values": [
        {
            "units": "eV",
            "kpointConduction": [
                0.0,
                0.0,
                0.0
            ],
            "type": "direct",
            "value": 2.4420081600000003,
            "kpointValence": [
                0.0,
                0.0,
                0.0
            ]
        },
        {
            "units": "eV",
            "kpointConduction": [
                -4.8471013318887174e-17,
                -0.4999999999999998,
                -0.5000000000000001
            ],
            "type": "indirect",
            "value": 0.65023092000000027,
            "kpointValence": [
                0.0,
                0.0,
                0.0
            ]
        }
    ],
    "name": "band_gaps"
}


class BandGapsTest(UnitTestBase):
    def setUp(self):
        super(BandGapsTest, self).setUp()

    def tearDown(self):
        super(BandGapsTest, self).setUp()

    def test_band_gaps(self):
        parser = MagicMock()
        parser.attach_mock(MagicMock(return_value=1), "nspins")
        parser.attach_mock(MagicMock(return_value=6.6), "fermi_energy")
        parser.attach_mock(MagicMock(return_value=None), "band_gaps_direct")
        parser.attach_mock(MagicMock(return_value=None), "band_gaps_indirect")
        parser.attach_mock(MagicMock(return_value=IBZ_K_POINTS), "ibz_k_points")
        parser.attach_mock(MagicMock(return_value=EIGENVALUES_AT_KPOINTS), "eigenvalues_at_kpoints")
        property_ = BandGaps("band_gaps", parser)
        self.assertDeepAlmostEqual(property_.serialize_and_validate(), BAND_GAPS)
