def plot_band(args: Namespace):
band_plot_info_from_vasp = BandPlotInfoFromVasp(
vasprun=Vasprun(args.vasprun), kpoints_filename=args.kpoints_filename)
plot_info = band_plot_info_from_vasp.make_band_plot_info()
plot_info.to_json_file()
plotter = BandPlotter(plot_info, energy_range=args.y_range)
plotter.construct_plot()
plotter.plt.savefig(args.filename, format="pdf")
def test_bz_plotter_with_actual_vasp_files(test_data_files: Path):
vasprun_file = str(test_data_files / "KO2_band_vasprun.xml")
kpoints_file = str(test_data_files / "KO2_band_KPOINTS")
vasprun = Vasprun(vasprun_file)
bz_plot_info = BandPlotInfoFromVasp(vasprun,
kpoints_file).make_bz_plot_info()
fig = BZPlotlyPlotter(bz_plot_info).create_figure()
# fig.show()
show_png(fig)
def test_draw_band_plotter_with_actual_vasp_files(test_data_files: Path):
vasprun_file = str(test_data_files / "KO2_band_vasprun.xml")
kpoints_file = str(test_data_files / "KO2_band_KPOINTS")
vasprun = Vasprun(vasprun_file)
plot_info = BandPlotInfoFromVasp(vasprun,
kpoints_file).make_band_plot_info()
plotter = BandPlotter(plot_info, [-10, 10])
plotter.construct_plot()
plotter.plt.show()
def test_draw_two_bands(test_data_files: Path):
mpl_settings = BandMplSettings(linewidth=[0.3, 1.0],
circle_size=50,
show_legend=False)
vasprun_file = str(test_data_files / "CdAs2O6-vasprun1.xml")
vasprun2_file = str(test_data_files / "CdAs2O6-vasprun2.xml")
kpoints_file = str(test_data_files / "CdAs2O6-KPOINTS")
vasprun = Vasprun(vasprun_file)
vasprun2 = Vasprun(vasprun2_file)
plot_info = BandPlotInfoFromVasp(vasprun,
kpoints_file,
vasprun2,
energy_window=[-20.0, 20.0
]).make_band_plot_info()
plotter = BandPlotter(plot_info, [-10, 10], mpl_defaults=mpl_settings)
plotter.construct_plot()
plotter.plt.show()
def test_energy_window(mocker):
mock_bs = mocker.MagicMock()
mock_bs.efermi = 0
mock_bs.is_metal.return_value = True
stub_vasprun = mocker.MagicMock()
stub_vasprun.final_structure.composition = Composition("MgO2")
stub_vasprun.get_band_structure.return_value = mock_bs
energy = {
"1": [
np.array([[-0.2, -0.1, -0.3, -0.1], [-0.2, -0.1, -0.3, 0.1],
[1.2, 1.3, 1.1, 1.2]])
]
}
distances = [[0.0, 1.0]]
labels = ["A", "GAMMA"]
label_distances = [0.0, 1.0]
plot_data = {
"energy": energy,
"distances": distances,
"vbm": None,
"cbm": None
}
mock_bsp = mocker.patch("vise.analyzer.vasp.plot_band.BSPlotter",
auto_spec=True)
mock_bsp.return_value.bs_plot_data.return_value = plot_data
mock_bsp.return_value.get_ticks_old.return_value = {
"label": labels,
"distance": distances[0]
}
plot_info = BandPlotInfoFromVasp(stub_vasprun,
"KPOINTS",
energy_window=[0.0, 1.0
]).make_band_plot_info()
assert (plot_info.band_info_set[0].band_energies == [[[[
-0.2, -0.1, -0.3, 0.1
]]]])
def test_vasp_band_plotter(is_metal, expected_band_edge, mocker):
mock_bs = mocker.MagicMock()
mock_bs.efermi = 10
mock_bs.is_metal.return_value = is_metal
stub_vasprun = mocker.MagicMock()
stub_vasprun.final_structure.composition = Composition("MgO2")
stub_vasprun.get_band_structure.return_value = mock_bs
energy = {"1": [np.array([[0.1], [0.2], [0.3]])]}
distances = [np.array([0.0, 0.1, 0.2])]
labels = ["A", "$A_0$", "GAMMA"]
label_distances = [0.0, 0.1, 0.2]
plot_data = {
"energy": energy,
"distances": distances,
"vbm": [[0, -100]],
"cbm": [[1, 100], [2, 100]]
}
mock_bsp = mocker.patch("vise.analyzer.vasp.plot_band.BSPlotter",
auto_spec=True)
mock_bsp.return_value.bs_plot_data.return_value = plot_data
mock_bsp.return_value.get_ticks_old.return_value = {
"label": labels,
"distance": [0.0, 0.1, 0.2]
}
plot_info = BandPlotInfoFromVasp(stub_vasprun,
"KPOINTS").make_band_plot_info()
expected_x_ticks = XTicks(labels=["A", "${\\rm A}_0$", "Γ"],
distances=label_distances)
assert plot_info.band_info_set[0].band_energies == [[[[0.1], [0.2],
[0.3]]]]
assert plot_info.band_info_set[0].band_edge == expected_band_edge
assert plot_info.distances_by_branch == [[0.0, 0.1, 0.2]]
assert plot_info.x_ticks == expected_x_ticks
assert plot_info.title == "MgO$_{2}$"