def test_axs_is_list_when_single_dos_passed():
single_dos = [[DosBySpinEnergy("", [total_up, total_down])]]
dos_info = DosPlotData(relative_energies=relative_energies,
doses=single_dos, names=["total"], energy_range=xlim,
dos_ranges=ylim_set, energy_lines=[0.0, 1.0])
plotter = DosPlotter(dos_plot_data=dos_info)
assert isinstance(plotter._axs, list)
assert len(plotter._axs) == 1
def test_scissor_energy(pdos_list):
dos_data = DosData(energies=[0.0, 0.5, 1.0],
total=np.array([[4, 0, 5], [4, 0, 5]]),
pdos=pdos_list,
base_energy=0.0,
vertical_lines=[0.0, 1.0])
actual = scissor_energy(
dos_data.dos_plot_data(grouped_atom_indices={"H": [0]}),
energy_shift=1.0)
assert actual.relative_energies == [0.0, 1.5, 2.0]
assert actual.doses[0][0] == DosBySpinEnergy(name="",
dos=[[4, 0, 5], [4, 0, 5]])
assert actual.energy_lines == [0.0, 2.0]
relative_energies = [i for i in range(-5, 6)]
total_up = [0.0] * 2 + [2] * 2 + [4] * 4 + [2] * 2 + [0]
total_down = [0.0] * 4 + [6] * 6 + [0]
h_s_up = [0.0] * 2 + [2] * 8 + [0]
h_s_down = [0.0] * 4 + [1] * 6 + [0]
h_p_up = [0.0] * 2 + [3] * 8 + [0]
h_p_down = [0.0] * 3 + [2] * 7 + [0]
xlim = [-6, 6]
ylim_set = [[-10, 10], [-5, 5]]
colors = DosMplSettings().colors
doses = [[DosBySpinEnergy("", [total_up, total_down])],
[DosBySpinEnergy("s", np.array([h_s_up, h_s_down])),
DosBySpinEnergy("p", np.array([h_p_up, h_p_down]))]]
dos_plot_data = DosPlotData(relative_energies=relative_energies,
doses=doses,
names=["total", "H"],
energy_range=xlim,
dos_ranges=ylim_set,
energy_lines=[0.0, 1.0])
dos_data_len = len(dos_plot_data.doses)
def test_dos_plot_data_msonable():
assert_msonable(dos_plot_data)
def test_dos_by_spin_energy():
dos = DosBySpinEnergy(name="test", dos=[[-3, -2, -1, 0], [1, 2, 3, 4]])
mask = [True, False, False, True]
assert dos.max_dos(mask) == 3.0
def test_orbital_dos():
total_up = [0, 1]
total_down = [2, 3]
total_array = [total_up, total_down]
orbital_dos = DosBySpinEnergy("total", total_array)
assert orbital_dos.max_dos() == max([max(total_up), max(total_down)])