import pybinding as pb
from pybinding.repository import graphene
import matplotlib.pyplot as plt
from math import pi
pb.pltutils.use_style()
model = pb.Model(
graphene.monolayer(),
pb.rectangle(x=2, y=1.2)
)
model.plot()
plt.show()
model = pb.Model(
graphene.monolayer(),
pb.regular_polygon(num_sides=6, radius=1.4, angle=pi/6)
)
model.plot()
plt.show()
# A graphene-specific shape which guaranties armchair edges on all sides
model = pb.Model(
graphene.bilayer(),
graphene.hexagon_ac(side_width=1)
)
model.plot()
plt.show()
import pytest
import pybinding as pb
from pybinding.repository import graphene
lattices = {
'graphene-monolayer': graphene.monolayer(),
'graphene-monolayer-alt': graphene.monolayer_alt(),
'graphene-monolayer-4atom': graphene.monolayer_4atom(),
'graphene-monolayer-nn': graphene.monolayer(2),
'graphene-bilayer': graphene.bilayer(),
}
@pytest.fixture(scope='module',
ids=list(lattices.keys()),
params=lattices.values())
def lattice(request):
return request.param
@pytest.fixture
def mock_lattice():
a_cc, a, t = 1, 1.73, 1
lat = pb.Lattice([a, 0], [0.5 * a, 0.866 * a])
lat.add_sublattices(['a', (0, -a_cc / 2)], ['b', (0, a_cc / 2)])
lat.add_hoppings([(0, 0), 'a', 'b', t], [(1, -1), 'a', 'b', t],
[(0, -1), 'a', 'b', t])
lat.min_neighbors = 2
return lat
from pybinding.repository import graphene, group6_tmd
models = {
'graphene-monolayer': [graphene.monolayer(), graphene.hexagon_ac(1)],
'graphene-monolayer-alt': [graphene.monolayer_alt(), pb.rectangle(1.6, 1.4)],
'graphene-monolayer-4atom': [graphene.monolayer_4atom()],
'graphene-monolayer-nn': [graphene.monolayer(2), pb.regular_polygon(6, 0.9)],
'graphene-monolayer-periodic-1d': [graphene.monolayer(), pb.primitive(5, 5),
pb.translational_symmetry(a1=True, a2=False)],
'graphene-monolayer-periodic-1d-alt': [graphene.monolayer_4atom(), pb.rectangle(1),
pb.translational_symmetry(a1=False, a2=0.6)],
'graphene-monolayer-periodic-2d': [graphene.monolayer(), pb.primitive(a1=5, a2=5),
pb.translational_symmetry(a1=1, a2=1)],
'graphene-monolayer-4atom-periodic-2d': [graphene.monolayer_4atom(), pb.rectangle(1),
pb.translational_symmetry(a1=0.6, a2=0.6)],
'graphene-bilayer': [graphene.bilayer(), graphene.hexagon_ac(0.6)],
}
@pytest.fixture(scope='module', ids=list(models.keys()), params=models.values())
def model(request):
return pb.Model(*request.param)
def test_pickle_round_trip(model):
import pickle
unpickled = pickle.loads(pickle.dumps(model.system))
assert pytest.fuzzy_equal(model.system, unpickled)
def test_expected(model, baseline, plot_if_fails):
def test_system_plot(compare_figure):
model = pb.Model(graphene.bilayer(), graphene.hexagon_ac(0.1))
with compare_figure() as chk:
model.system.plot()
assert chk.passed
#!/usr/bin python # -*- encoding: utf-8 -*- ''' @Author : Celeste Young @File : 石墨烯单层.py @Time : 2021/9/18 16:25 @E-mail : [email protected] @Tips : ''' """Several finite-sized systems created using builtin lattices and shapes""" import pybinding as pb from pybinding.repository import graphene import matplotlib.pyplot as plt from math import pi pb.pltutils.use_style() model_1 = pb.Model( graphene.monolayer(), # pb.rectangle(x=2, y=1.2) pb.regular_polygon(num_sides=6, radius=1.4)) model_2 = pb.Model(graphene.bilayer(), graphene.hexagon_ac(side_width=1)) model_3 = pb.Model( graphene.monolayer(), # pb.rectangle(x=2, y=1.2) pb.regular_polygon(num_sides=6, radius=1.4, angle=0)) model_2.plot() # model_2.plot() plt.show()
import pytest
import numpy as np
import pybinding as pb
from pybinding.repository import graphene
lattices = {
"graphene-monolayer": graphene.monolayer(),
"graphene-monolayer-nn": graphene.monolayer(2),
"graphene-monolayer-4atom": graphene.monolayer_4atom(),
"graphene-bilayer": graphene.bilayer(),
}
@pytest.fixture(scope='module',
ids=list(lattices.keys()),
params=lattices.values())
def lattice(request):
return request.param
def test_pickle_round_trip(lattice):
import pickle
unpickled = pickle.loads(pickle.dumps(lattice))
assert pytest.fuzzy_equal(lattice, unpickled)
def test_expected(lattice, baseline, plot_if_fails):
expected = baseline(lattice)
plot_if_fails(lattice, expected, "plot")
assert pytest.fuzzy_equal(lattice, expected)
def test_system_plot(compare_figure):
model = pb.Model(graphene.bilayer(), graphene.hexagon_ac(0.1))
with compare_figure() as chk:
model.system.plot()
assert chk.passed
from pybinding.repository import graphene
models = {
'graphene-monolayer': [graphene.monolayer(), graphene.hexagon_ac(1)],
'graphene-monolayer-alt': [graphene.monolayer_alt(), pb.rectangle(1.6, 1.4)],
'graphene-monolayer-4atom': [graphene.monolayer_4atom()],
'graphene-monolayer-nn': [graphene.monolayer(2), pb.regular_polygon(6, 0.9)],
'graphene-monolayer-periodic-1d': [graphene.monolayer(), pb.primitive(5, 5),
pb.translational_symmetry(a1=True, a2=False)],
'graphene-monolayer-periodic-1d-alt': [graphene.monolayer_4atom(), pb.rectangle(1),
pb.translational_symmetry(a1=False, a2=0.6)],
'graphene-monolayer-periodic-2d': [graphene.monolayer(), pb.primitive(a1=5, a2=5),
pb.translational_symmetry(a1=1, a2=1)],
'graphene-monolayer-4atom-periodic-2d': [graphene.monolayer_4atom(), pb.rectangle(1),
pb.translational_symmetry(a1=0.6, a2=0.6)],
'graphene-bilayer': [graphene.bilayer(), graphene.hexagon_ac(0.6)],
}
@pytest.fixture(scope='module', ids=list(models.keys()), params=models.values())
def model(request):
return pb.Model(*request.param)
def test_api():
model = pb.Model(graphene.monolayer(), pb.primitive(2, 2))
system = model.system
idx = system.num_sites // 2
assert idx == system.find_nearest(system.xyz[idx])
assert idx == system.find_nearest(system.xyz[idx], system.sublattices[idx])
import pytest
import pybinding as pb
from pybinding.repository import graphene
lattices = {
'graphene-monolayer': graphene.monolayer(),
'graphene-monolayer-alt': graphene.monolayer_alt(),
'graphene-monolayer-4atom': graphene.monolayer_4atom(),
'graphene-monolayer-nn': graphene.monolayer(2),
'graphene-bilayer': graphene.bilayer(),
}
@pytest.fixture(scope='module', ids=list(lattices.keys()), params=lattices.values())
def lattice(request):
return request.param
@pytest.fixture
def mock_lattice():
a_cc, a, t = 1, 1.73, 1
lat = pb.Lattice([a, 0], [0.5 * a, 0.866 * a])
lat.add_sublattices(
['a', (0, -a_cc/2)],
['b', (0, a_cc/2)]
)
lat.add_hoppings(
[(0, 0), 'a', 'b', t],
[(1, -1), 'a', 'b', t],
[(0, -1), 'a', 'b', t]