atomistics.workflows.elastic.helper.get_tasks_for_elastic_matrix

atomistics.workflows.elastic.helper.get_tasks_for_elastic_matrix(structure: Atoms, eps_range: float, num_of_point: int, zero_strain_job_name: str = 's_e_0', sqrt_eta: bool = True) → tuple[dict[str, dict[str, Atoms]], dict[str, Any]]

Generate structures for elastic analysis.

Parameters:

• structure (ase.atoms.Atoms) – The input structure.

• eps_range (float) – The range of strain.

• num_of_point (int) – The number of points in the strain range.

• zero_strain_job_name (str, optional) – The name of the zero strain job. Defaults to “s_e_0”.

• sqrt_eta (bool, optional) – Whether to take the square root of the eta matrix. Defaults to True.

Returns:

A tuple containing the symmetry dictionary and the structure dictionary.

Return type:

Dict[str, Dict[str, ase.atoms.Atoms]]], Tuple[Dict[str, int]