def scale_structure(structure: orm.StructureData,
scale_factor: orm.Float) -> orm.StructureData:
"""Scale the structure with the given scaling factor."""
ase = structure.get_ase().copy()
ase.set_cell(ase.get_cell() * float(scale_factor)**(1 / 3),
scale_atoms=True)
return orm.StructureData(ase=ase)
def _generate_structure(scale=None):
"""Return a `StructureData` representing bulk silicon."""
from aiida.orm import StructureData
param = 5.43
cell = [[param / 2., param / 2., 0], [param / 2., 0, param / 2.],
[0, param / 2., param / 2.]]
structure = StructureData(cell=cell)
structure.append_atom(position=(0., 0., 0.), symbols='Si', name='Si')
structure.append_atom(position=(param / 4., param / 4., param / 4.),
symbols='Si',
name='SiDiff')
if scale:
the_ase = structure.get_ase()
new_ase = the_ase.copy()
new_ase.set_cell(the_ase.get_cell() * float(scale),
scale_atoms=True)
new_structure = StructureData(ase=new_ase)
structure = new_structure
return structure
