asimtools.asimmodules.transformations package

asimtools.asimmodules.transformations.scale_unit_cells module

Produce a set of images with unit cells scaled compared to the input

author: mkphuthi@github.com

asimtools.asimmodules.transformations.scale_unit_cells.apply_scale(old_atoms, scale)[source]

Applies a scaling factor to a unit cell

asimtools.asimmodules.transformations.scale_unit_cells.scale_unit_cells(image: Dict, scales: Sequence | None = None, logspace: Sequence | None = None, linspace: Sequence | None = None, scale_by: str = 'a') → Dict[source]

Produce a set of images with unit cells scaled compared to the input

Parameters:

  • image (Dict) – Image specification, see asimtools.utils.get_atoms()

  • scales (Optional[Sequence], optional) – Scaling values by which to scale cell, defaults to None

  • logspace (Optional[Sequence], optional) – Parameters to pass to np.logspace for scaling values, defaults to None

  • linspace (Optional[Sequence], optional) – Parameters to pass to np.linspace for scaling values, defaults to None

  • scale_by (str, optional) – Scale either “volume” or “a” which is lattice parameter, defaults to ‘a’

Raises:

ValueError – If more than one of scales, linspace, logspace are provided

Returns:

Path to xyz file

Return type:

Dict

Module contents