expand_strains#

atomate2.common.schemas.elastic.expand_strains(structure, strains, stresses, uuids, job_dirs, symprec, tol=1e-3)[source]#

Use symmetry to expand strains.

Parameters:

  • tol (float) – tolerance to determine if a strain component is zero. This should be smaller than the smallest strain magnitude used to deform the structure.

  • structure (Structure) –

  • strains (list[Strain]) –

  • stresses (list[Stress]) –

  • uuids (list[str]) –

  • job_dirs (list[str]) –

  • symprec (float) –

Return type:

tuple[list, list, list[str], list[str]]

Warning

This function assumes that each deformed structure is generated from strain state with only one non-zero component. If this is not the case, the expanded strains will not contain the ones with other strain states. Also see: generate_elastic_deformations().