def two_band_set():
first_branch_energies = [[[-3.0, -2, -1, -1, -1, -2, -3],
[7.0, 6, 5, 4, 3, 2, 3]],
[[-2.0, -1, 0, 0, 0, -1, -2],
[6.0, 5, 4, 3, 2, 1, 2]]]
second_branch_energies = [[[-4, -5, -6, -7],
[5, 2, 7, 8]],
[[-3, -4, -5, -6],
[4, 1, 6, 7]]]
first_band_energies = [first_branch_energies, second_branch_energies]
band_edge_1 = BandEdge(vbm=0, cbm=1,
vbm_distances=[2, 3, 4], cbm_distances=[5, 7])
band_info_1 = BandInfo(band_energies=first_band_energies,
band_edge=band_edge_1,
fermi_level=None)
first_branch_energies = [[[-5, -5, -5, -5, -4, -5, -5],
[ 5, 5, 5, 5, 4, 5, 5]],
[[-6, -6, -6, -6, -5, -6, -6],
[6, 6, 6, 6, 5, 6, 6]]]
second_branch_energies = [[[-5, -5, -5, -5],
[5, 5, 5, 5]],
[[-6, -6, -6, -6],
[6, 6, 6, 6]]]
second_band_energies = [first_branch_energies, second_branch_energies]
band_edge_2 = BandEdge(vbm=-4, cbm=4,
vbm_distances=[4], cbm_distances=[4])
band_info_2 = BandInfo(band_energies=second_band_energies,
band_edge=band_edge_2,
fermi_level=None)
return [band_info_1, band_info_2]
def test_band_info_slide_energies(band_info):
band_info.slide_energies(base_energy=base_energy)
expected_band_edge = BandEdge(vbm=0, cbm=3,
vbm_distances=[2, 3, 4], cbm_distances=[5, 7])
assert band_info.band_energies == shifted_band_energies
assert band_info.band_edge == expected_band_edge
assert band_info.fermi_level == fermi_level - base_energy
def _band_edge(self, bs, plot_data):
if bs.is_metal():
return None
else:
return BandEdge(
vbm=plot_data["vbm"][0][1],
cbm=plot_data["cbm"][0][1],
vbm_distances=[i[0] for i in plot_data["vbm"]],
cbm_distances=[i[0] for i in plot_data["cbm"]])
def test_band_plot_info_band_energy_region():
band_info = BandInfo(band_energies=[[[[-1.01, -1.008, -1.003, -1.0]]],
[[[1.01, 1.0]]]],
band_edge=BandEdge(vbm=-1.0,
cbm=1.0,
vbm_distances=[1],
cbm_distances=[1]),
fermi_level=0.0)
assert band_info.band_energy_region() == [[-1.01, -1.0], [1.0, 1.01]]
assert band_info.band_energy_region(decision_width=0.0031) \
== [[-1.01, -1.008], [-1.003, -1.0], [1.0, 1.0], [1.01, 1.01]]
assert band_info.band_energy_region(bottom=0.0) == [[1.0, 1.01]]
assert band_info.band_energy_region(top=0.0) == [[-1.01, -1.0]]
assert band_info.band_energy_region(offset=0.1) == [[-1.11, -1.1],
[0.9, 0.91]]
def test_greek_to_unicode():
assert greek_to_unicode("GAMMA") == "Γ"
assert greek_to_unicode("SIGMA") == "Σ"
assert greek_to_unicode("DELTA") == "Δ"
def test_italic_to_roman():
assert italic_to_roman(r"S$\mid$$S_0$") == "S$\mid$${\\rm S}_0$"
test_data = [(True, None),
(False,
BandEdge(vbm=-100,
cbm=100,
vbm_distances=[0],
cbm_distances=[1, 2]))]
@pytest.mark.parametrize("is_metal,expected_band_edge", test_data)
def test_vasp_band_plotter(is_metal, expected_band_edge, mocker):
mock_bs = mocker.MagicMock()
mock_bs.efermi = 10
mock_bs.is_metal.return_value = is_metal
stub_vasprun = mocker.MagicMock()
stub_vasprun.final_structure.composition = Composition("MgO2")
stub_vasprun.get_band_structure.return_value = mock_bs
energy = {"1": [np.array([[0.1], [0.2], [0.3]])]}
distances = [np.array([0.0, 0.1, 0.2])]
+ Add spin info to band edge
DONE:
"""
distances = [[0, 1, 2, 3, 4, 5, 6], [6, 7, 8, 9]]
x_ticks = XTicks(["A", "B", "C$\\mid$D", "E"], [0.0, 5.0, 6.0, 9.0])
y_range = [-10, 10]
title = "Title"
base_energy = -1.0
# [by branch][by spin][by band idx][by k-path idx]
band_energies = [[[[-3.0, -2, -1, -1, -1, -2, -3], [7.0, 6, 5, 4, 3, 2, 3]]],
[[[-4.0, -5, -6, -7], [5, 2, 7, 8]]]]
shifted_band_energies = [(np.array(e) + 1.0).tolist() for e in band_energies]
band_edge = BandEdge(vbm=-1, cbm=2, vbm_distances=[2, 3, 4], cbm_distances=[5, 7])
fermi_level = 1.5
band_info_fermi = BandInfo(band_energies=band_energies, fermi_level=fermi_level)
band_info_edge = BandInfo(band_energies=band_energies, band_edge=band_edge)
colors = ['#E15759', '#4E79A7', '#F28E2B', '#76B7B2']
@pytest.fixture
def band_info():
return BandInfo(band_energies=deepcopy(band_energies), band_edge=band_edge,
fermi_level=fermi_level)
@pytest.fixture