.. _ORCASPOutFormat:

orca/spout format
=================

Class: :class:`ORCASPOutFormat <dpdata.plugins.orca.ORCASPOutFormat>`


ORCA single point energy output.

Note that both the energy and the gradient should be
printed into the output file.
















Conversions
-----------

.. _ORCASPOutFormat_from_labeled_system:

Convert from this format to LabeledSystem
`````````````````````````````````````````

.. py:function:: dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['orca/spout'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_orca_spout(file_name: 'FileType') -> dpdata.system.LabeledSystem
   :noindex:

   
Read from ORCA single point energy output.


:Parameters:

    **file_name** : FileType
        file name



:Returns:

    LabeledSystem
        converted system