agedi.data.transforms
=====================

.. py:module:: agedi.data.transforms


Classes
-------

.. autoapisummary::

   agedi.data.transforms.Repeat


Module Contents
---------------

.. py:class:: Repeat(m: Tuple[int, int, int] = (1, 1, 1), property: Optional[Dict[str, str]] = None)

   Bases: :py:obj:`torch_geometric.transforms.BaseTransform`


   Transform that tiles an :class:`~agedi.data.AtomsGraph` using supercell repeats.

   Wraps :meth:`~ase.Atoms.repeat` and optionally propagates per-node,
   per-graph, or invariant properties to the repeated structure.


   .. py:attribute:: m
      :value: (1, 1, 1)



   .. py:attribute:: property
      :value: None



   .. py:method:: forward(data: agedi.data.AtomsGraph) -> agedi.data.AtomsGraph

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

      :param data: The input atomistic graph to be repeated.
      :type data: AtomsGraph

      :returns: A new :class:`~agedi.data.AtomsGraph` representing the repeated
                (tiled) structure, with properties propagated according to
                ``self.property``.
      :rtype: AtomsGraph