agedi.data.transforms

Classes

Repeat

Transform that tiles an AtomsGraph using supercell repeats.

Module Contents

class agedi.data.transforms.Repeat(m: Tuple[int, int, int] = (1, 1, 1), property: Dict[str, str] | None = None)

Bases: torch_geometric.transforms.BaseTransform

Transform that tiles an AtomsGraph using supercell repeats.

Wraps repeat() and optionally propagates per-node, per-graph, or invariant properties to the repeated structure.

m = (1, 1, 1)

property = None

forward(data: agedi.data.AtomsGraph) → agedi.data.AtomsGraph

Apply the supercell repeat to data and return the new graph.

Parameters:

data (AtomsGraph) – The input atomistic graph to be repeated.

Returns:

A new AtomsGraph representing the repeated (tiled) structure, with properties propagated according to self.property.

Return type:

AtomsGraph