MagneticOrderingRelaxation

class atomate2.common.schemas.magnetism.MagneticOrderingRelaxation(*, uuid=None, dir_name=None, input=None, structure=None, symmetry_changed=None, ordering_changed=None, ordering=None, magmoms=None, symmetry=None, energy=None, energy_per_atom=None, total_magnetization=None, total_magnetization_per_formula_unit=None, total_magnetization_per_unit_volume=None)

Bases: BaseModel

Defines the relaxation information for a magnetic ordering calculation.

This is embedded within the MagneticOrderingOutput.

Parameters:

• uuid (str | None)

• dir_name (str | None)

• input (MagneticOrderingInput | None)

• structure (Structure | None)

• symmetry_changed (bool | None)

• ordering_changed (bool | None)

• ordering (Ordering | None)

• magmoms (list[float] | None)

• symmetry (str | None)

• energy (float | None)

• energy_per_atom (float | None)

• total_magnetization (float | None)

• total_magnetization_per_formula_unit (float | None)

• total_magnetization_per_unit_volume (float | None)

classmethod from_structures_and_energies(input_structure, output_structure, output_energy, uuid=None, dir_name=None)

Construct a relaxation output doc from structures and energies.

Parameters:

• input_structure (Structure)

• output_structure (Structure)

• output_energy (float)

• uuid (str | None)

• dir_name (str | None)

Return type:

MagneticOrderingRelaxation

classmethod from_task_document(task_document, uuid=None)

Construct a MagneticOrderingRelaxation from a task document.

This does not include the uuid, which must be provided separately.

Warning

Currently, the TaskDoc defined in emmet is VASP-specific. Ensure that the TaskDoc provided contains an InputDoc with a magnetic moments field.

Parameters:

• task_document (TaskDoc)

• uuid (str | None)

Return type:

MagneticOrderingRelaxation

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].