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)