def testQueryRepetitionsAndPeriodic(self):
""" Test that the returned repetitions data is coorect. """
cell_vectors = [[2.3, 0.0, 0.0],
[2.4, 3.0, 0.0],
[0.0, 0.0, 11.8]]
basis_points = [[0.0, 0.0, 0.0],
[0.5, 0.5, 0.0]]
unit_cell = KMCUnitCell(cell_vectors=cell_vectors,
basis_points=basis_points)
# Setup the repetitions.
repetitions = (2,1,1)
periodic = (True,True,False)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
# Check that the repetitions are the same.
self.assertEqual(lattice.repetitions()[0], repetitions[0])
self.assertEqual(lattice.repetitions()[1], repetitions[1])
self.assertEqual(lattice.repetitions()[2], repetitions[2])
# Check that the periodic is the same.
self.assertTrue( lattice.periodic()[0] )
self.assertTrue( lattice.periodic()[1] )
self.assertFalse( lattice.periodic()[2] )
# Setup again with different periodicity and check.
periodic = (True,False,True)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
self.assertTrue( lattice.periodic()[0] )
self.assertFalse( lattice.periodic()[1] )
self.assertTrue( lattice.periodic()[2] )
# And again.
periodic = (False,True,True)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
self.assertFalse( lattice.periodic()[0] )
self.assertTrue( lattice.periodic()[1] )
self.assertTrue( lattice.periodic()[2] )
def testQueryRepetitionsAndPeriodic(self):
""" Test that the returned repetitions data is coorect. """
cell_vectors = [[2.3, 0.0, 0.0], [2.4, 3.0, 0.0], [0.0, 0.0, 11.8]]
basis_points = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
unit_cell = KMCUnitCell(cell_vectors=cell_vectors,
basis_points=basis_points)
# Setup the repetitions.
repetitions = (2, 1, 1)
periodic = (True, True, False)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
# Check that the repetitions are the same.
self.assertEqual(lattice.repetitions()[0], repetitions[0])
self.assertEqual(lattice.repetitions()[1], repetitions[1])
self.assertEqual(lattice.repetitions()[2], repetitions[2])
# Check that the periodic is the same.
self.assertTrue(lattice.periodic()[0])
self.assertTrue(lattice.periodic()[1])
self.assertFalse(lattice.periodic()[2])
# Setup again with different periodicity and check.
periodic = (True, False, True)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
self.assertTrue(lattice.periodic()[0])
self.assertFalse(lattice.periodic()[1])
self.assertTrue(lattice.periodic()[2])
# And again.
periodic = (False, True, True)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
self.assertFalse(lattice.periodic()[0])
self.assertTrue(lattice.periodic()[1])
self.assertTrue(lattice.periodic()[2])
def testGetScriptComponent(self):
""" Test the general get script component function. """
# Set the path to the file to read from.
module_path = os.path.abspath(os.path.dirname(__file__))
script_file_path = os.path.join(module_path,"..","TestUtilities","Scripts")
script_file_path = os.path.join(script_file_path, "kmc_configuration_script.py")
# Make sure the file exists.
self.assertTrue( os.path.exists(script_file_path) )
# Get the KMCLattice out of this script.
lattice = getScriptComponent(script_file_path, KMCLattice)
# Check that it is the correct lattice by cheking its values
# against these known references.
unit_cell = KMCUnitCell(cell_vectors=[[2.8,0.0,0.0],
[0.0,3.2,0.0],
[0.0,0.5,3.0]],
basis_points=[[0.0,0.0,0.0],
[0.5,0.5,0.5],
[0.25,0.25,0.75]])
ref_lattice = KMCLattice(unit_cell=unit_cell,
repetitions=(4,4,1),
periodic=(True,True,False))
self.assertEqual( lattice.repetitions(), ref_lattice.repetitions() )
self.assertEqual( lattice.periodic(), ref_lattice.periodic() )
self.assertAlmostEqual( numpy.linalg.norm(numpy.array(lattice.sites())-numpy.array(ref_lattice.sites())), 0.0, 12 )
self.assertEqual( numpy.linalg.norm(numpy.array(lattice.basis()) - numpy.array(ref_lattice.basis())), 0.0, 12 )
# Check that the function returns None if no component of the correct type is found.
self.assertTrue( (getScriptComponent(script_file_path, numpy.ndarray) is None) )
# Check that we fail in a controlled way if there is a problme with the file.
self.assertRaises( Error,
lambda: getScriptComponent("THIS IS NOT A VALID PATH", numpy.ndarray) )
def testGetScriptComponent(self):
""" Test the general get script component function. """
# Set the path to the file to read from.
module_path = os.path.abspath(os.path.dirname(__file__))
script_file_path = os.path.join(module_path, "..", "TestUtilities",
"Scripts")
script_file_path = os.path.join(script_file_path,
"kmc_configuration_script.py")
# Make sure the file exists.
self.assertTrue(os.path.exists(script_file_path))
# Get the KMCLattice out of this script.
lattice = getScriptComponent(script_file_path, KMCLattice)
# Check that it is the correct lattice by cheking its values
# against these known references.
unit_cell = KMCUnitCell(cell_vectors=[[2.8, 0.0, 0.0], [0.0, 3.2, 0.0],
[0.0, 0.5, 3.0]],
basis_points=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5],
[0.25, 0.25, 0.75]])
ref_lattice = KMCLattice(unit_cell=unit_cell,
repetitions=(4, 4, 1),
periodic=(True, True, False))
self.assertEqual(lattice.repetitions(), ref_lattice.repetitions())
self.assertEqual(lattice.periodic(), ref_lattice.periodic())
self.assertAlmostEqual(
numpy.linalg.norm(
numpy.array(lattice.sites()) -
numpy.array(ref_lattice.sites())), 0.0, 12)
self.assertEqual(
numpy.linalg.norm(
numpy.array(lattice.basis()) -
numpy.array(ref_lattice.basis())), 0.0, 12)
# Check that the function returns None if no component of the correct type is found.
self.assertTrue(
(getScriptComponent(script_file_path, numpy.ndarray) is None))
# Check that we fail in a controlled way if there is a problme with the file.
self.assertRaises(
Error, lambda: getScriptComponent("THIS IS NOT A VALID PATH", numpy
.ndarray))