def test_actual_vasp_files(test_data_files: Path):
vasprun_file = str(test_data_files / "MgO_dos_vasprun.xml")
vasprun = Vasprun(vasprun_file)
dos_data = DosDataFromVasp(vasprun, base_energy=1,
vertical_lines=[0.0]).make_dos_data()
plot_data = dos_data.dos_plot_data({"Mg": [0], "O": [1]})
plotter = DosPlotter(plot_data)
plotter.construct_plot()
plotter.plt.show()
def plot_dos(args: Namespace):
vasprun = Vasprun(args.vasprun)
outcar = Outcar(args.outcar)
band_edge = VaspBandEdgeProperties(vasprun, outcar)
if band_edge.band_gap:
vertical_lines = [band_edge.vbm_info.energy, band_edge.cbm_info.energy]
else:
vertical_lines = [vasprun.efermi]
if args.base_energy is None:
base = vertical_lines[0]
else:
base = args.base_energy
dos_data_from_vasp = \
DosDataFromVasp(vasprun, vertical_lines, base, args.crop_first_value)
dos_data = dos_data_from_vasp.make_dos_data()
ylim_set = None
if args.y_max_ranges:
if dos_data.spin:
ylim_set = [[-y_max, y_max] for y_max in args.y_max_ranges]
else:
ylim_set = [[0, y_max] for y_max in args.y_max_ranges]
structure = vasprun.final_structure
grouped_atom_indices = args.type.grouped_atom_indices(
structure, args.target)
logger.info(f"Grouped atom indices: {grouped_atom_indices}")
plot_data = dos_data.dos_plot_data(grouped_atom_indices,
xlim=args.x_range,
ylim_set=ylim_set)
plot_data.to_json_file()
plotter = DosPlotter(plot_data, args.legend)
plotter.construct_plot()
plotter.plt.savefig(args.filename, format="pdf")
def vasp_dos_data_energy_window(mocker):
stub_vasprun = mocker.Mock(spec=Vasprun)
stub_vasprun.complete_dos = CompleteDos(None, total_dos, pdoses)
return DosDataFromVasp(stub_vasprun,
crop_first_value=True,
energy_window=[0.1, 1.1]).make_dos_data()
def vasp_dos_data_crop_first_value(mocker):
stub_vasprun = mocker.Mock(spec=Vasprun)
stub_vasprun.complete_dos = CompleteDos(None, total_dos, pdoses)
return DosDataFromVasp(stub_vasprun, crop_first_value=True).make_dos_data()
def dos_data_from_vasp(mocker):
stub_vasprun = mocker.Mock(spec=Vasprun)
stub_vasprun.complete_dos = CompleteDos(None, total_dos, pdoses)
return DosDataFromVasp(stub_vasprun).make_dos_data()