apply_strain_to_structure

atomate2.common.jobs.eos.apply_strain_to_structure(structure, deformations)[source]

Apply strain(s) to input structure and return transformation(s) as list.

Parameters:
  • structure (.Structure) – Input structure to apply strain to

  • deformations (list[.Deformation]) – A list of deformations to apply independently to the input structure, in anticipation of performing an EOS fit. Deformations should be of the form of a 3x3 matrix, e.g., [[1.2, 0., 0.], [0., 1.2, 0.], [0., 0., 1.2]] or ((1.2, 0., 0.), (0., 1.2, 0.), (0., 0., 1.2))

Returns:

A list of .TransformedStructure objects corresponding to the list of input deformations.

Return type:

list