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import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.test import FreeElectrons
from ase.dft.kpoints import special_paths
from ase.spectrum.band_structure import BandStructure
def test_bandstructure(plt):
atoms = bulk('Cu')
path = special_paths['fcc']
atoms.calc = FreeElectrons(nvalence=1,
kpts={'path': path, 'npoints': 200})
atoms.get_potential_energy()
bs = atoms.calc.band_structure()
coords, labelcoords, labels = bs.get_labels()
print(labels)
bs.write('hmm.json')
bs = BandStructure.read('hmm.json')
coords, labelcoords, labels = bs.get_labels()
print(labels)
assert ''.join(labels) == 'GXWKGLUWLKUX'
bs.plot(emax=10, filename='bs.png')
@pytest.fixture
def bs():
from ase.lattice import RHL
rhl = RHL(4.0, 65.0)
path = rhl.bandpath()
return path.free_electron_band_structure()
def test_print_bs(bs):
print(bs)
def test_subtract_ref(bs):
avg = np.mean(bs.energies)
bs._reference = 5
bs2 = bs.subtract_reference()
avg2 = np.mean(bs2.energies)
assert avg - 5 == pytest.approx(avg2)
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