def test_primitive():
""" Tests whether primitivization works. """
from numpy import abs, dot
from numpy.linalg import inv
from pylada.crystal.cppwrappers import supercell, Structure, are_periodic_images as api, \
primitive, is_primitive
from pylada.math import is_integer
lattice = Structure( 0.0, 0.5, 0.5,
0.5, 0.0, 0.5,
0.5, 0.5, 0.0, scale=2.0, m=True ) \
.add_atom(0, 0, 0, "As") \
.add_atom(0.25, 0.25, 0.25, ['In', 'Ga'], m = True)
assert is_primitive(lattice)
for cell in itercells(10):
structure = supercell(lattice, dot(lattice.cell, cell))
assert not is_primitive(structure)
structure = primitive(structure, 1e-8)
assert is_primitive(structure)
assert abs(structure.volume - lattice.volume) < 1e-8
assert len(structure) == len(lattice)
assert is_integer(dot(structure.cell, inv(lattice.cell)))
assert is_integer(dot(lattice.cell, inv(structure.cell)))
invcell = inv(lattice.cell)
for atom in structure:
assert api(lattice[atom.site].pos, atom.pos, invcell) and \
atom.type == lattice[atom.site].type and \
getattr(lattice[atom.site], 'm', False) == getattr(atom, 'm', False) and \
(getattr(atom, 'm', False) or atom.site == 0)
def test_primitive():
""" Tests whether primitivization works. """
from numpy import abs, dot
from numpy.linalg import inv
from pylada.crystal.cppwrappers import supercell, Structure, are_periodic_images as api, primitive, is_primitive
from pylada.math import is_integer
lattice = (
Structure(0.0, 0.5, 0.5, 0.5, 0.0, 0.5, 0.5, 0.5, 0.0, scale=2.0, m=True)
.add_atom(0, 0, 0, "As")
.add_atom(0.25, 0.25, 0.25, ["In", "Ga"], m=True)
)
assert is_primitive(lattice)
for cell in itercells(10):
structure = supercell(lattice, dot(lattice.cell, cell))
assert not is_primitive(structure)
def test_primitive():
""" Tests whether primitivization works. """
from numpy import abs, dot
from numpy.linalg import inv
from pylada.crystal.cppwrappers import supercell, Structure, are_periodic_images as api, \
primitive, is_primitive
from pylada.math import is_integer
lattice = Structure( 0.0, 0.5, 0.5,
0.5, 0.0, 0.5,
0.5, 0.5, 0.0, scale=2.0, m=True ) \
.add_atom(0, 0, 0, "As") \
.add_atom(0.25, 0.25, 0.25, ['In', 'Ga'], m = True)
assert is_primitive(lattice)
for cell in itercells(10):
structure = supercell(lattice, dot(lattice.cell, cell))
assert not is_primitive(structure)
