Esempio n. 1
0
def test_create_bandstrutcture_gan_3d(file_path):
    """
    Tests create method for GaN 3d
    """
    software_module = Vasp()

    band_structure = BandStructure.create(software_module,
                                          file_path("/gan-3d/"))

    assert isinstance(band_structure, BandStructure)
    assert band_structure.is_metal() is False
Esempio n. 2
0
def test_create_bandstrutcture_bn_2d(file_path):
    """
    Tests create method for BN 2d
    """
    softare_module = Vasp()
    kpoint_vbm = 24
    band_vbm = 4

    band_structure = BandStructure.create(softare_module, file_path("/bn-2d/"))

    vbm_index = band_structure.vbm_index()
    assert isinstance(band_structure, BandStructure)
    assert vbm_index[0] == kpoint_vbm
    assert vbm_index[1] == band_vbm