def test_list_methods(self):
atoms1 = StructureAtoms()
for Z in range(100, 0, -1):
atoms1.append(StructureAtom(Z=Z))
atoms1.sort(key=lambda a: a.Z)
atoms2 = StructureAtoms()
for Z in range(1, 101):
atoms2.append(StructureAtom(Z=Z))
assert_equal(atoms1, atoms2)
def test_list_methods(self):
atoms1 = StructureAtoms()
for Z in range(100, 0, -1):
atoms1.append(StructureAtom(Z=Z))
atoms1.sort(key=lambda a: a.Z)
atoms2 = StructureAtoms()
for Z in range(1, 101):
atoms2.append(StructureAtom(Z=Z))
assert_equal(atoms1, atoms2)
def generate_atoms(*args, elements=None, generator_class=None, **kwargs):
"""Helper function to generate sequence of atoms for testing purposes."""
atoms = None
if elements is not None:
if isinstance(elements, str) and elements == 'periodic_table':
elements = periodic_table_of_elements
if isinstance(elements, list):
atoms = Atoms()
for e in elements:
atoms.append(Atom(e))
elif generator_class is not None and \
generator_class in STRUCTURE_GENERATORS:
try:
atoms = generate_structure(*args, generator_class=generator_class,
**kwargs).atoms
except AttributeError as e:
print(e)
return atoms
def generate_atoms(*args, elements=None, generator_class=None, **kwargs):
"""Helper function to generate sequence of atoms for testing purposes."""
atoms = None
if elements is not None:
if isinstance(elements, str) and elements == 'periodic_table':
elements = periodic_table_of_elements
if isinstance(elements, list):
atoms = Atoms()
for e in elements:
atoms.append(Atom(e))
elif generator_class is not None and \
generator_class in STRUCTURE_GENERATORS:
try:
atoms = generate_structure(*args,
generator_class=generator_class,
**kwargs).atoms
except AttributeError as e:
print(e)
return atoms
def __init__(self, *args, **kwargs):
super().__init__(*args, **kwargs)
self._atoms = StructureAtoms()
self._crystal_cell = CrystalCell()
