.. _graph:

.. module:: mlip.graph

Graph
=====

.. autoclass:: Graph

    .. automethod:: from_chemical_system

    .. autoattribute:: num_graphs

    .. automethod:: replace_nodes

    .. automethod:: replace_edges

    .. automethod:: replace_globals

    .. automethod:: update_node_features

    .. automethod:: update_edge_features

    .. automethod:: update_global_features

    .. automethod:: request_full_hessian

    .. automethod:: node_mask

    .. automethod:: graph_mask

    .. automethod:: to_prediction

    .. automethod:: edge_vectors

    .. automethod:: long_range_edge_vectors

.. autoclass:: GraphNodes

.. autoclass:: GraphEdges

.. autoclass:: GraphGlobals