def test_vrun(): # print ('gapp',round(vrun.get_indir_gap,2)) assert (round(vrun.get_indir_gap[0], 2)) == (0.73) assert (round(vrun.get_dir_gap, 2)) == (2.62) vrun.get_bandstructure(kpoints_file_path=band_kp,plot=True) assert (round(opt_vrun.get_dir_gap, 2)) == (2.62) assert (vrun.total_dos[0][0]) == -8.1917 # TODO Serious issue: assert (opt_vrun.total_dos[0][0]) == -8.1917 assert (vrun.eigenvalues[0][0][0][0]) == -6.1917 assert (opt_vrun.eigenvalues[0][0][0][0]) == -6.1917 assert vrun.is_spin_polarized == True assert opt_vrun.is_spin_polarized == False assert vrun.is_spin_orbit == False assert list(vrun.fermi_velocities[0]) == [] pdos1 = vrun.partial_dos_spdf pdos2 = vrun.projected_atoms_spins_kpoints_bands pdos3 = vrun.projected_spins_kpoints_bands pdos4 = vrun.get_atom_resolved_dos(plot=True) pdos5 = vrun.get_spdf_dos(plot=True) td = vrun.to_dict() fd = Vasprun.from_dict(td) vrun_dm = Vasprun( os.path.join(os.path.dirname(__file__), "JVASP-86924.xml") ) fv = vrun_dm.fermi_velocities assert round(fv[0][0], 2) == round(491630.23058338434, 2)
def test_vrun(): # print ('gapp',round(vrun.get_indir_gap,2)) assert (round(vrun.get_indir_gap, 2)) == (0.73) assert (round(vrun.get_dir_gap, 2)) == (2.62) vrun.get_bandstructure(kpoints_file_path=band_kp) assert (round(opt_vrun.get_dir_gap, 2)) == (2.62) assert (vrun.total_dos[0][0]) == -8.1917 # TODO Serious issue: assert (opt_vrun.total_dos[0][0]) == -8.1917 assert (vrun.eigenvalues[0][0][0][0]) == -6.1917 assert (opt_vrun.eigenvalues[0][0][0][0]) == -6.1917 assert vrun.is_spin_polarized == True assert opt_vrun.is_spin_polarized == False assert vrun.is_spin_orbit == False assert list(vrun.fermi_velocities[0]) == [] pdos1 = vrun.partial_dos_spdf pdos2 = vrun.projected_atoms_spins_kpoints_bands pdos3 = vrun.projected_spins_kpoints_bands td = vrun.to_dict() fd = Vasprun.from_dict(td)