shnitsel.io.pyrai2md.format_reader
==================================

.. py:module:: shnitsel.io.pyrai2md.format_reader


Classes
-------

.. autoapisummary::

   shnitsel.io.pyrai2md.format_reader.PyrAI2mdFormatInformation
   shnitsel.io.pyrai2md.format_reader.PyrAI2mdFormatReader


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

.. py:class:: PyrAI2mdFormatInformation

   Bases: :py:obj:`shnitsel.io.format_reader_base.FormatInformation`


   Information to keep track of relevant information for


   .. py:attribute:: energy_file_path
      :type:  pathlib.Path | None
      :value: None



   .. py:attribute:: log_file_path
      :type:  pathlib.Path | None
      :value: None



.. py:class:: PyrAI2mdFormatReader

   Bases: :py:obj:`shnitsel.io.format_reader_base.FormatReader`


   Class for providing the PyrAI2md format reading functionality in the standardized `FormatReader` interface


   .. py:method:: find_candidates_in_directory(path)

      Function to return a all potential matches for the current file format  within a provided directory at `path`.

      :returns: A list of paths that should be checked in detail for whether they represent the format of this FormatReader.
                None: No potential candidate found
      :rtype: List[PathOptionsType]



   .. py:method:: check_path_for_format_info(path, hints_or_settings = None)

      Check if the `path` is a SHARC-style output directory.

      Designed for a single input trajectory.

      :param path: The path to check for SHARC data
      :type path: PathOptionsType
      :param hints_or_settings: Configuration options provided to the reader by the user
      :type hints_or_settings: Dict

      :raises FileNotFoundError: If the `path` is not a directory.
      :raises FileNotFoundError: If `path` is a directory but does not contain the required SHARC output files

      :returns: _description_
      :rtype: FormatInformation



   .. py:method:: read_from_path(path, format_info, loading_parameters = None)

      Read a PyrAI2md-style trajcetory from path at `path`. Implements `FormatReader.read_from_path()`

      :param path: Path to a PyrAI2md-format directory.
      :type path: pathlib.Path
      :param format_info: Format information on the provided `path` that has been previously parsed.
      :type format_info: FormatInformation
      :param loading_parameters: (LoadingParameters|None, optional): Loading parameters to e.g. override default state names, units or configure the error reporting behavior

      :raises ValueError: Not enough loading information was provided via `path` and `format_info`, e.g. if both are None.
      :raises FileNotFoundError: Path was not found or was not of appropriate PyrAI2md format

      :returns: The loaded Shnitsel-conforming trajectory
      :rtype: Trajectory



   .. py:method:: get_units_with_defaults(unit_overrides = None)

      Apply units to the default unit dictionary of the format PyrAI2md

      :param unit_overrides: Units denoted by the user to override format default settings. Defaults to None.
      :type unit_overrides: Dict[str, str] | None, optional

      :raises NotImplementedError: The class does not provide this functionality yet

      :returns: The resulting, overridden default units
      :rtype: Dict[str, str]