Shared data models

Result base class

GOResult, DOSResult, and SPCResult all inherit from CalculationResult, which provides the shared header fields (lattice, atom types, system info, …) plus to_dict()/to_json() serialization.

CalculationResult dataclass

Shared metadata parsed from an AkaiKKR output file.

to_dict() -> dict

Convert this result to a JSON-serializable dictionary.

Numpy arrays embedded in fields are converted to plain lists so the result can be passed to json.dumps() directly.

Returns:

Type	Description
dict	A nested dictionary representation of this result.

to_json(path: Path | str | None = None, **kwargs: Any) -> str | None

Serialize this result to JSON.

Parameters:

Name	Type	Description	Default
path	Path | str | None	If given, write the JSON to this file path and return None. If omitted, return the JSON as a string instead.	None
**kwargs	Any	Additional keyword arguments forwarded to json.dumps().	{}

Returns:

Type	Description
str | None	A JSON string representation of this result, or None if path
str | None	was given.

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Shared data models

AtomicProperties dataclass

Complete electronic properties for one (type, component) pair.

ValenceCharge dataclass

Orbital-resolved valence charge for one spin channel.

HyperfineField dataclass

Hyperfine magnetic field at the nucleus.

ChargeDensityAtNucleus dataclass

Charge density at the nuclear site.

LatticeInfo dataclass

Bravais lattice and cell geometry.

AtomType dataclass

One site type, potentially a CPA alloy mixture.

AtomicComponent dataclass

One chemical component within a mixed (CPA) site.

AtomPosition dataclass

Fractional position of an atom in the unit cell.

CoreConfig dataclass

Electronic core configuration for one atomic species.

EnergyPoint dataclass

One point in the complex energy mesh.

InputParams dataclass

Parameters from the 'data read in' header block.

SystemInfo dataclass

Computational environment and timing information.