graph2mat.BasisMatrixData

class graph2mat.BasisMatrixData(edge_index: ndarray | None = None, neigh_isc: ndarray | None = None, node_attrs: ndarray | None = None, positions: ndarray | None = None, shifts: ndarray | None = None, cell: ndarray | None = None, nsc: ndarray | None = None, point_labels: ndarray | None = None, edge_labels: ndarray | None = None, labels_point_filter: ndarray | None = None, labels_edge_filter: ndarray | None = None, point_types: ndarray | None = None, edge_types: ndarray | None = None, edge_type_nlabels: ndarray | None = None, data_processor: MatrixDataProcessor = None, metadata: Dict[str, Any] | None = None, already_basis: bool = False)

Bases: BasisMatrixDataBase[ndarray]

Version of BasisMatrixDataBase that stores data as numpy arrays.

See also

BasisMatrixDataBase

The base class that actually implements all the processing.

Methods

Attributes

num_nodes	Number of nodes in the configuration
edge_index	Shape (2, n_edges).
neigh_isc	Shape (n_edges,).
node_attrs	Shape (n_points, n_node_feats).
positions	Shape (n_points, 3).
shifts	Shape (n_edges, 3).
cell	Shape (3,3).
n_supercells	Total number of auxiliary cells.
nsc	Number of auxiliary cells required in each direction to account for all neighbor interactions.
point_labels	Shape (n_point_labels,).
edge_labels	Shape (n_edge_labels,).
point_types	Shape (n_points,).
edge_types	Shape (n_edges,).
edge_type_nlabels	Shape (n_edge_types,).
labels_point_filter
labels_edge_filter
metadata	Contains any extra metadata that might be useful for the model or to postprocess outputs, for example.