graph2mat.bindings.torch.TorchBasisMatrixData

class graph2mat.bindings.torch.TorchBasisMatrixData(*args, **kwargs)[source]

Bases: BasisMatrixDataBase[Tensor], Data

Extension of BasisMatrixDataBase to be used within pytorch.

All this class implements is the conversion of numpy arrays to torch tensors and back. The rest of the functionality is inherited from BasisMatrixDataBase.

Please refer to the documentation of BasisMatrixDataBase for more information.

See also

graph2mat.BasisMatrixDataBase: The class that implements the heavy lifting of the data processing.

Methods

Attributes

`neigh_isc`	Shape (n_edges,).
`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,).
`labels_point_filter`
`labels_edge_filter`
`metadata`	Contains any extra metadata that might be useful for the model or to postprocess outputs, for example.