:py:mod:`aiida_vasp.parsers.vasp`
=================================

.. py:module:: aiida_vasp.parsers.vasp

.. autodoc2-docstring:: aiida_vasp.parsers.vasp
   :allowtitles:

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

Classes
~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`ParserSettingsConfig <aiida_vasp.parsers.vasp.ParserSettingsConfig>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig
          :summary:
   * - :py:obj:`VaspParser <aiida_vasp.parsers.vasp.VaspParser>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser
          :summary:
   * - :py:obj:`NotificationComposer <aiida_vasp.parsers.vasp.NotificationComposer>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer
          :summary:

Functions
~~~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`gather_quantities <aiida_vasp.parsers.vasp.gather_quantities>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.gather_quantities
          :summary:
   * - :py:obj:`get_structure_node <aiida_vasp.parsers.vasp.get_structure_node>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.get_structure_node
          :summary:
   * - :py:obj:`is_all_empty <aiida_vasp.parsers.vasp.is_all_empty>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.is_all_empty
          :summary:
   * - :py:obj:`get_kpoints_node <aiida_vasp.parsers.vasp.get_kpoints_node>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.get_kpoints_node
          :summary:

Data
~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`DEFAULT_EXCLUDED_QUANTITIES <aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_QUANTITIES>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_QUANTITIES
          :summary:
   * - :py:obj:`DEFAULT_EXCLUDED_NODE <aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_NODE>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_NODE
          :summary:
   * - :py:obj:`DEFAULT_REQUIRED_QUANTITIES <aiida_vasp.parsers.vasp.DEFAULT_REQUIRED_QUANTITIES>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_REQUIRED_QUANTITIES
          :summary:
   * - :py:obj:`DEFAULT_FILE_MAPPING <aiida_vasp.parsers.vasp.DEFAULT_FILE_MAPPING>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_FILE_MAPPING
          :summary:
   * - :py:obj:`MISC_QUANTITIES <aiida_vasp.parsers.vasp.MISC_QUANTITIES>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.MISC_QUANTITIES
          :summary:
   * - :py:obj:`ALLOW_EMPTY <aiida_vasp.parsers.vasp.ALLOW_EMPTY>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ALLOW_EMPTY
          :summary:
   * - :py:obj:`STANDALONE_ARRAY_QUANTITIES <aiida_vasp.parsers.vasp.STANDALONE_ARRAY_QUANTITIES>`
     - .. autodoc2-docstring:: aiida_vasp.parsers.vasp.STANDALONE_ARRAY_QUANTITIES
          :summary:

API
~~~

.. py:exception:: ParserError()
   :canonical: aiida_vasp.parsers.vasp.ParserError

   Bases: :py:obj:`RuntimeError`

.. py:exception:: QuantityMissingError()
   :canonical: aiida_vasp.parsers.vasp.QuantityMissingError

   Bases: :py:obj:`aiida_vasp.parsers.vasp.ParserError`

.. py:exception:: RequiredQuantityMissingError()
   :canonical: aiida_vasp.parsers.vasp.RequiredQuantityMissingError

   Bases: :py:obj:`aiida_vasp.parsers.vasp.ParserError`

.. py:exception:: MissingFileError()
   :canonical: aiida_vasp.parsers.vasp.MissingFileError

   Bases: :py:obj:`aiida_vasp.parsers.vasp.ParserError`

.. py:data:: DEFAULT_EXCLUDED_QUANTITIES
   :canonical: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_QUANTITIES
   :value: ('elastic_moduli', 'symmetries', 'parameters')

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_QUANTITIES

.. py:data:: DEFAULT_EXCLUDED_NODE
   :canonical: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_NODE
   :value: ('bands', 'dos', 'kpoints', 'trajectory', 'energies', 'wavecar', 'chgcar', 'projectors')

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_EXCLUDED_NODE

.. py:data:: DEFAULT_REQUIRED_QUANTITIES
   :canonical: aiida_vasp.parsers.vasp.DEFAULT_REQUIRED_QUANTITIES
   :value: ('run_status', 'run_stats')

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_REQUIRED_QUANTITIES

.. py:data:: DEFAULT_FILE_MAPPING
   :canonical: aiida_vasp.parsers.vasp.DEFAULT_FILE_MAPPING
   :value: None

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.DEFAULT_FILE_MAPPING

.. py:data:: MISC_QUANTITIES
   :canonical: aiida_vasp.parsers.vasp.MISC_QUANTITIES
   :value: ('total_energies', 'notifications', 'run_status', 'run_stats', 'version', 'forces', 'stress', 'site_...

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.MISC_QUANTITIES

.. py:data:: ALLOW_EMPTY
   :canonical: aiida_vasp.parsers.vasp.ALLOW_EMPTY
   :value: ('notifications',)

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ALLOW_EMPTY

.. py:data:: STANDALONE_ARRAY_QUANTITIES
   :canonical: aiida_vasp.parsers.vasp.STANDALONE_ARRAY_QUANTITIES
   :value: None

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.STANDALONE_ARRAY_QUANTITIES

.. py:class:: ParserSettingsConfig(/, **data: typing.Any)
   :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig

   Bases: :py:obj:`aiida_vasp.utils.opthold.OptionContainer`

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.__init__

   .. py:attribute:: include_quantity
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.include_quantity
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.include_quantity

   .. py:attribute:: exclude_quantity
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.exclude_quantity
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.exclude_quantity

   .. py:attribute:: required_quantity
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.required_quantity
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.required_quantity

   .. py:attribute:: include_node
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.include_node
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.include_node

   .. py:attribute:: exclude_node
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.exclude_node
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.exclude_node

   .. py:attribute:: file_mapping
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.file_mapping
      :type: typing.Dict[str, str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.file_mapping

   .. py:attribute:: kpoints_from_ibzkpt
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.kpoints_from_ibzkpt
      :type: bool
      :value: False

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.kpoints_from_ibzkpt

   .. py:attribute:: check_completeness
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_completeness
      :type: bool
      :value: True

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_completeness

   .. py:attribute:: electronic_step_energies
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.electronic_step_energies
      :type: bool
      :value: False

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.electronic_step_energies

   .. py:attribute:: energy_type
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.energy_type
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.energy_type

   .. py:attribute:: keep_stream_history
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.keep_stream_history
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.keep_stream_history

   .. py:attribute:: ignore_notification_errors
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.ignore_notification_errors
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.ignore_notification_errors

   .. py:attribute:: critical_notification_errors
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.critical_notification_errors
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.critical_notification_errors

   .. py:attribute:: critical_objects
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.critical_objects
      :type: typing.List[str]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.critical_objects

   .. py:attribute:: check_errors
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_errors
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_errors

   .. py:attribute:: check_ionic_convergence
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_ionic_convergence
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.check_ionic_convergence

   .. py:attribute:: omit_structure
      :canonical: aiida_vasp.parsers.vasp.ParserSettingsConfig.omit_structure
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.ParserSettingsConfig.omit_structure

.. py:class:: VaspParser(node: aiida.orm.CalcJobNode)
   :canonical: aiida_vasp.parsers.vasp.VaspParser

   Bases: :py:obj:`aiida.parsers.parser.Parser`

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser.__init__

   .. py:method:: _init_user_settings() -> aiida_vasp.parsers.vasp.ParserSettingsConfig
      :canonical: aiida_vasp.parsers.vasp.VaspParser._init_user_settings

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._init_user_settings

   .. py:method:: _get_quantities_to_parse() -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._get_quantities_to_parse

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._get_quantities_to_parse

   .. py:method:: _post_process_quantities() -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._post_process_quantities

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._post_process_quantities

   .. py:method:: parse(**kwargs: typing.Any) -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser.parse

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser.parse

   .. py:method:: _create_outputs() -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._create_outputs

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._create_outputs

   .. py:method:: _compose_misc(quantities_each: dict[str, typing.Any]) -> aiida.orm.Dict
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_misc

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_misc

   .. py:method:: _compose_structure(quantities_each: dict[str, typing.Any]) -> aiida.orm.StructureData | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_structure

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_structure

   .. py:method:: _compose_wavecar(quantities_each: dict[str, typing.Any]) -> None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_wavecar

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_wavecar

   .. py:method:: _compose_chgcar(quantities_each: dict[str, typing.Any]) -> None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_chgcar

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_chgcar

   .. py:method:: _compose_arrays(quantities_each: dict[str, typing.Any]) -> dict[str, aiida.orm.ArrayData]
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_arrays

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_arrays

   .. py:method:: _make_standalone_array(quantities_each: dict[str, typing.Any], name: str, file_name: str = 'vasprun.xml') -> aiida.orm.ArrayData | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._make_standalone_array

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._make_standalone_array

   .. py:method:: _compose_kpoints(quantities_each: dict[str, typing.Any]) -> aiida.orm.KpointsData
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_kpoints

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_kpoints

   .. py:method:: _compose_trajectory(quantities_each: dict[str, typing.Any]) -> aiida.orm.TrajectoryData | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_trajectory

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_trajectory

   .. py:method:: _compose_bands(quantities_each: dict[str, typing.Any]) -> aiida.orm.BandsData
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_bands

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_bands

   .. py:method:: _compose_dos(quantities_each: dict[str, typing.Any]) -> aiida.orm.ArrayData | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._compose_dos

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._compose_dos

   .. py:method:: _check_vasp_errors(parser_notifications: dict[str, typing.Any]) -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.VaspParser._check_vasp_errors

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.VaspParser._check_vasp_errors

.. py:function:: gather_quantities(quantities_each: dict[str, typing.Any], namespace: str, dst: dict[str, typing.Any], fields: list[str], flatten_dict: bool = False) -> None
   :canonical: aiida_vasp.parsers.vasp.gather_quantities

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.gather_quantities

.. py:class:: NotificationComposer(notifications: list[dict[str, typing.Any]], run_status: dict[str, typing.Any], inputs: dict[str, typing.Any], exit_codes: typing.Any, critical_notifications: list[str])
   :canonical: aiida_vasp.parsers.vasp.NotificationComposer

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer.__init__

   .. py:method:: compose() -> aiida.engine.ExitCode | None
      :canonical: aiida_vasp.parsers.vasp.NotificationComposer.compose

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer.compose

   .. py:property:: brmix
      :canonical: aiida_vasp.parsers.vasp.NotificationComposer.brmix
      :type: aiida.engine.ExitCode | None

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer.brmix

   .. py:property:: edddav_zhegv
      :canonical: aiida_vasp.parsers.vasp.NotificationComposer.edddav_zhegv
      :type: aiida.engine.ExitCode | None

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer.edddav_zhegv

   .. py:property:: eddrmm_zhegv
      :canonical: aiida_vasp.parsers.vasp.NotificationComposer.eddrmm_zhegv
      :type: aiida.engine.ExitCode | None

      .. autodoc2-docstring:: aiida_vasp.parsers.vasp.NotificationComposer.eddrmm_zhegv

.. py:function:: get_structure_node(structure_dict: dict[str, typing.Any]) -> aiida.orm.StructureData
   :canonical: aiida_vasp.parsers.vasp.get_structure_node

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.get_structure_node

.. py:function:: is_all_empty(obj: dict | list) -> bool
   :canonical: aiida_vasp.parsers.vasp.is_all_empty

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.is_all_empty

.. py:function:: get_kpoints_node(kpoints_data: dict[str, typing.Any], cell: list[list] | numpy.ndarray)
   :canonical: aiida_vasp.parsers.vasp.get_kpoints_node

   .. autodoc2-docstring:: aiida_vasp.parsers.vasp.get_kpoints_node