Grader

class motep.grade.Grader(mtp_data: MTPData, seed: int | None = None, rng: Generator | None = None, engine: str = 'cext', *, mode: GradeMode = GradeMode.CONFIGURATION, maxvol_setting: MaxVolSetting | dict | None = None, comm: DummyMPIComm = <motep.parallel.DummyMPIComm object>)

Bases: object

Grader.

grade(images: list[Atoms]) → list[Atoms]

Grade.

Parameters:

images (list[Atoms]) – List of ASE Atoms objects to evaluate.

Returns:

images – List of ASE Atoms objects with extrapolation grades.

Return type:

list[Atoms]

Raises:

ValueError –

Notes

This class creates a lightweight shallow copy of the provided Atoms objects. Atomic positions and arrays are treated as immutable and are shared with the input. Only the calculator is replaced internally.

update(images: list[Atoms]) → None

Reevaluate the matrix and active set.

Parameters:

images (list[Atoms]) – List of ASE Atoms objects used for training.