- pydantic model atomate2.common.schemas.defects.FormationEnergyDiagramDocument#
A document for storing a formation energy diagram.
Basically a pydantic version of the FormationEnergyDiagram dataclass with some additional data fields. The pd_entries field is now optional since the workflow will not necessarily have all the entries in the phase diagram computed.
- field bulk_entry: ComputedStructureEntry = None#
The ComputedEntry representing the bulk structure.
- field defect_entries: List[DefectEntry] = None#
The defect entries for the formation energy diagram.
- field defect: Defect = None#
The defect for which the diagram is being calculated.
- field defect_sc_dirs: Dict[int, str] = None#
The directory names of the charged defect calculations.
- field dielectric: float | List[List[float]] = None#
The dielectric constant or tensor, can be used to compute finite-size corrections.
- classmethod from_formation_energy_diagram(fed, **kwargs)#
Create a document from a FormationEnergyDiagram object.
fed (FormationEnergyDiagram) – The FormationEnergyDiagram object.
kwargs – Additional keyword arguments to pass to the document.
- Return type:
Create a FormationEnergyDiagram object from the document.
Since the pd_entries field is optional, this method allows the user to pass in the phase diagram entries if they are not stored in this document.
pd_entries (List[ComputedEntry] | None) – The entries used to construct the phase diagram. If None,
used. (the pd_entries field of the document will be) –
- Return type: