MagneticOrderingsDocument

pydantic model atomate2.common.schemas.magnetism.MagneticOrderingsDocument[source]

Final document containing information about calculated magnetic orderings.

Includes description of the ground state ordering. This document is returned by the MagneticOrderingsBuilder corresponding to your DFT code.

field formula: str | None = None

Formula taken from pymatgen.core.structure.Structure.formula.

field formula_pretty: str | None = None

Cleaned representation of the formula

field parent_structure: Structure | None = None

The parent structure from which individual magnetic orderings are generated.

field outputs: list[MagneticOrderingOutput] | None = None

All magnetic ordering calculation results for this structure.

field ground_state_uuid: str | None = None

UUID of the ground state ordering.

field ground_state_structure: Structure | None = None

Ground state structure.

field ground_state_ordering: Ordering | None = None

Ground state magnetic ordering.

field ground_state_energy: float | None = None

Ground state energy.

field ground_state_energy_per_atom: float | None = None

Ground state energy, normalized per atom.

classmethod from_outputs(outputs, parent_structure)[source]

Construct a MagneticOrderingDocument from a list of output docs.

This is general and should not need to be implemented for a specific DFT code.

Parameters:
Return type:

MagneticOrderingsDocument

classmethod from_tasks(tasks)[source]

Construct a MagneticOrderingsDocument from a list of task dicts.

Note

this function assumes the tasks contain the keys “output” and

“metadata”. These keys are automatically constructed when jobflow stores its outputs; however, you may need to put the data in this format if using this manually (as in a postprocessing job).

Parameters:

tasks (list[dict]) –

Return type:

MagneticOrderingsDocument