class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
self.assertIsNotNone(self.loader_sp_dn)
self.assertIsNotNone(self.loader_sp_up)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
def test_set_upper_lower_bands(self):
min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
self.assertIsNotNone(self.loader_sp_dn)
self.assertIsNotNone(self.loader_sp_up)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
def test_set_upper_lower_bands(self):
min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a,
4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp = BandstructureLoader(bs_sp, vrun_sp.structures[-1])
self.assertIsNotNone(self.loader_sp)
self.assertTupleEqual(self.loader_sp.ebands_all.shape, (24, 198))
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.loader.ebands_all.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)