trajectory_verification
=======================

.. py:module:: trajectory_verification


Attributes
----------

.. autoapisummary::

   trajectory_verification._required_shnitsel_variables
   trajectory_verification._optional_shnitsel_variables
   trajectory_verification._required_shnitsel_attributes
   trajectory_verification._optional_shnitsel_attributes


Functions
---------

.. autoapisummary::

   trajectory_verification.check_shnitsel_trajectory_data
   trajectory_verification._true_on_all_leaves
   trajectory_verification.verify_trajectory_format
   trajectory_verification.is_permitted_traj_result
   trajectory_verification.has_required_properties


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

.. py:data:: _required_shnitsel_variables
   :value: ['energy', 'time']


.. py:data:: _optional_shnitsel_variables
   :value: ['atXYZ', 'nacs', 'dip_perm', 'dip_trans', 'forces', 'socs', 'state_names', 'state_types',...


.. py:data:: _required_shnitsel_attributes
   :value: ['input_format', 'input_format_version', 'input_type', 'completed', 'max_ts', 'delta_t',...


.. py:data:: _optional_shnitsel_attributes
   :value: ['has_forces', 'DataTree_Level', 'trajectory_input_path', 'trajid', '__original_dataset',...


.. py:function:: check_shnitsel_trajectory_data(trajectory, report = False)

   Function to check whether all required and only denoted optional variables and meta information is available on a shnitsel-loaded trajectory.

   :param trajectory: The trajectory to check for the presence of variables and settings
   :type trajectory: Trajectory | xr.Dataset
   :param report: Whether to raise an error if discrepancies were found. Defaults to False.
   :type report: bool, optional

   :raises ValueError: If missing variables or attributes or unexpected variables or attributes are encountered in the provided trajectory and ``report=True`` is set.

   :returns: The sets of missing required variables, present unexpected variables, missing required attributes and present unexpected attributes.
             None: No discrepancies found.
   :rtype: Tuple[Set[str], Set[str], Set[str], Set[str]]


.. py:function:: _true_on_all_leaves(root)

.. py:function:: verify_trajectory_format(obj, asserted_properties = None)

.. py:function:: is_permitted_traj_result(obj)

.. py:function:: has_required_properties(traj, asserted_properties = None)