def test_bravais_2d_cell_pbc():
"""Verify 2D Bravais lattice and band path versus pbc information."""
from ase.cell import Cell
cell = Cell([[1.,0.,0.],
[.1,1.,0.],
[0.,0.,0.]])
lat = cell.get_bravais_lattice()
print(cell.cellpar())
print(lat)
assert lat.name == 'OBL'
cell[2, 2] = 7
lat3d = cell.get_bravais_lattice()
print(lat3d)
assert lat3d.name == 'MCL'
lat2d_pbc = cell.get_bravais_lattice(pbc=[1, 1, 0])
print(lat2d_pbc)
assert lat2d_pbc.name == 'OBL'
path = cell.bandpath()
print(path)
path2d = cell.bandpath(pbc=[1, 1, 0])
print(path2d)
assert path2d.cell.rank == 2
assert path2d.cell.get_bravais_lattice().name == 'OBL'
def check_single(name, cell, pbc=None):
c = Cell(cell)
try:
print('TEST', c, pbc)
if pbc[:2].all() or sum(pbc) == 1:
lattice = c.get_bravais_lattice(pbc=pbc)
else:
with must_raise(UnsupportedLattice):
lattice = c.get_bravais_lattice(pbc=pbc)
return
except RuntimeError:
print('error checking {}'.format(name))
raise
name1 = lattice.name.lower()
latname = name.split('@')[0]
ok = latname == name1
print(name, '-->', name1, 'OK' if ok else 'ERR', c.cellpar())
assert ok, 'Expected {} but found {}'.format(latname, name1)
def check_single(name, cell, pbc=None):
c = Cell(cell, pbc=pbc)
try:
lattice = c.get_bravais_lattice()
except RuntimeError:
print('error checking {}'.format(name))
raise
name1 = lattice.name.lower()
latname = name.split('@')[0]
ok = latname == name1
print(name, '-->', name1, 'OK' if ok else 'ERR', c.cellpar())
assert ok, 'Expected {latname} but found {name1}'.format(latname, name1)
"""Verify 2D Bravais lattice and band path versus pbc information.""" from ase.cell import Cell cell = Cell([[1., 0., 0.], [.1, 1., 0.], [0., 0., 0.]]) lat = cell.get_bravais_lattice() print(cell.cellpar()) print(lat) assert lat.name == 'OBL' cell[2, 2] = 7 lat3d = cell.get_bravais_lattice() print(lat3d) assert lat3d.name == 'MCL' lat2d_pbc = cell.get_bravais_lattice(pbc=[1, 1, 0]) print(lat2d_pbc) assert lat2d_pbc.name == 'OBL' path = cell.bandpath() print(path) path2d = cell.bandpath(pbc=[1, 1, 0]) print(path2d) assert path2d.cell.rank == 2 assert path2d.cell.get_bravais_lattice().name == 'OBL'
