- pydantic model atomate2.common.schemas.elastic.ElasticDocument#
Document containing elastic tensor information and related properties.
- field structure: Structure = None#
The structure for which the elastic data is calculated.
- field eq_stress: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] = None#
The equilibrium stress of the structure.
- classmethod from_stresses(structure, stresses, deformations, uuids, job_dirs, fitting_method=SETTINGS.ELASTIC_FITTING_METHOD, order=None, equilibrium_stress=None, symprec=SETTINGS.SYMPREC, allow_elastically_unstable_structs=True)#
Create an elastic document from strains and stresses.
structure (.Structure) – The structure for which strains and stresses were calculated.
stresses (list of Stress) – A list of corresponding stresses.
deformations (list of Deformation) – A list of corresponding deformations.
fitting_method (str) – The method used to fit the elastic tensor. See pymatgen for more details on the methods themselves. The options are: - “finite_difference” (note this is required if fitting a 3rd order tensor) - “independent” - “pseudoinverse”
order (int or None) – Order of the tensor expansion to be fitted. Can be either 2 or 3.
symprec (float) – Symmetry precision for deriving symmetry equivalent deformations. If
symprec=None, then no symmetry operations will be applied.
allow_elastically_unstable_structs (bool) – Whether to allow the ElasticDocument to still complete in the event that the structure is elastically unstable.