shnitsel.data.shnitsel_db.grouping_methods
==========================================

.. py:module:: shnitsel.data.shnitsel_db.grouping_methods


Classes
-------

.. autoapisummary::

   shnitsel.data.shnitsel_db.grouping_methods.ShMetadataKeys


Functions
---------

.. autoapisummary::

   shnitsel.data.shnitsel_db.grouping_methods.group_subtree_by_metadata


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

.. py:class:: ShMetadataKeys

   Bases: :py:obj:`NamedTuple`


   Helper class to retain certain key metadata to differentiate different trajectories


   .. py:attribute:: delta_t
      :type:  float


   .. py:attribute:: software
      :type:  str


   .. py:attribute:: version
      :type:  str


   .. py:attribute:: est_level
      :type:  str | None


   .. py:attribute:: theory_basis
      :type:  str | None


   .. py:attribute:: has_forces
      :type:  bool | typing_extensions.Literal[all, active_only] | None


   .. py:attribute:: input_type
      :type:  typing_extensions.Literal[static, dynamic, unknown]


   .. py:method:: to_groupname()


.. py:function:: group_subtree_by_metadata(subtree)

   If there are Trajectories below this level, introduces new groups, grouping them by specific metadata except when all of them already have the same metadata.

   :param subtree: The subtree for which to recursively perform the grouping.
   :type subtree: xr.DataTree

   :returns: Either the grouped subtree or a pair of the metadata of the subtree and the subtree to be grouped in the Trajectory group of that metadata combination.
   :rtype: xr.DataTree | tuple[ShMetadataKeys, xr.DataTree]