:py:mod:`aiida_vasp.utils.opthold`
==================================

.. py:module:: aiida_vasp.utils.opthold

.. autodoc2-docstring:: aiida_vasp.utils.opthold
   :allowtitles:

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

Classes
~~~~~~~

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

   * - :py:obj:`OptionContainer <aiida_vasp.utils.opthold.OptionContainer>`
     - .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer
          :summary:
   * - :py:obj:`CalcSettingsConfig <aiida_vasp.utils.opthold.CalcSettingsConfig>`
     - .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig
          :summary:
   * - :py:obj:`RelaxOptions <aiida_vasp.utils.opthold.RelaxOptions>`
     - .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions
          :summary:
   * - :py:obj:`ConvOptions <aiida_vasp.utils.opthold.ConvOptions>`
     - .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions
          :summary:
   * - :py:obj:`BandOptions <aiida_vasp.utils.opthold.BandOptions>`
     - .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions
          :summary:

API
~~~

.. py:class:: OptionContainer(/, **data: typing.Any)
   :canonical: aiida_vasp.utils.opthold.OptionContainer

   Bases: :py:obj:`pydantic.BaseModel`

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer.__init__

   .. py:method:: aiida_dict() -> aiida.orm.Dict
      :canonical: aiida_vasp.utils.opthold.OptionContainer.aiida_dict

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer.aiida_dict

   .. py:method:: aiida_validate(input_dict: dict | aiida.orm.Dict, namespace: None | str = None) -> None
      :canonical: aiida_vasp.utils.opthold.OptionContainer.aiida_validate
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer.aiida_validate

   .. py:method:: aiida_serialize(python_dict: dict) -> aiida.orm.Dict
      :canonical: aiida_vasp.utils.opthold.OptionContainer.aiida_serialize
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer.aiida_serialize

   .. py:method:: aiida_description() -> str
      :canonical: aiida_vasp.utils.opthold.OptionContainer.aiida_description
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.OptionContainer.aiida_description

.. py:class:: CalcSettingsConfig(/, **data: typing.Any)
   :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig

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

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.__init__

   .. py:attribute:: parser_setting
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.parser_setting
      :type: typing.Optional[dict]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.parser_setting

   .. py:attribute:: ADDITIONAL_RETRIEVE_LIST
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.ADDITIONAL_RETRIEVE_LIST
      :type: typing.Optional[list]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.ADDITIONAL_RETRIEVE_LIST

   .. py:attribute:: ADDITIONAL_RETRIEVE_TEMPORARY_LIST
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.ADDITIONAL_RETRIEVE_TEMPORARY_LIST
      :type: typing.Optional[list]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.ADDITIONAL_RETRIEVE_TEMPORARY_LIST

   .. py:attribute:: PROVENANCE_EXCLUDE_LIST
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.PROVENANCE_EXCLUDE_LIST
      :type: typing.Optional[list]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.PROVENANCE_EXCLUDE_LIST

   .. py:attribute:: ALWAYS_STORE
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.ALWAYS_STORE
      :type: typing.Optional[list]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.ALWAYS_STORE

   .. py:attribute:: skip_param_validation
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.skip_param_validation
      :type: typing.Optional[bool]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.skip_param_validation

   .. py:attribute:: unsupported_parameters
      :canonical: aiida_vasp.utils.opthold.CalcSettingsConfig.unsupported_parameters
      :type: typing.Optional[dict]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.CalcSettingsConfig.unsupported_parameters

.. py:class:: RelaxOptions(/, **data: typing.Any)
   :canonical: aiida_vasp.utils.opthold.RelaxOptions

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

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.__init__

   .. py:attribute:: algo
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.algo
      :type: str
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.algo

   .. py:attribute:: energy_cutoff
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.energy_cutoff
      :type: typing.Optional[float]
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.energy_cutoff

   .. py:attribute:: force_cutoff
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.force_cutoff
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.force_cutoff

   .. py:attribute:: steps
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.steps
      :type: int
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.steps

   .. py:attribute:: positions
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.positions
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.positions

   .. py:attribute:: shape
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.shape
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.shape

   .. py:attribute:: volume
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.volume
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.volume

   .. py:attribute:: convergence_on
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_on
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_on

   .. py:attribute:: convergence_absolute
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_absolute
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_absolute

   .. py:attribute:: convergence_max_iterations
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_max_iterations
      :type: int
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_max_iterations

   .. py:attribute:: convergence_positions
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_positions
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_positions

   .. py:attribute:: convergence_volume
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_volume
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_volume

   .. py:attribute:: convergence_shape_lengths
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_shape_lengths
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_shape_lengths

   .. py:attribute:: convergence_shape_angles
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_shape_angles
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_shape_angles

   .. py:attribute:: convergence_mode
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.convergence_mode
      :type: str
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.convergence_mode

   .. py:attribute:: reuse
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.reuse
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.reuse

   .. py:attribute:: clean_reuse
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.clean_reuse
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.clean_reuse

   .. py:attribute:: keep_sp_workdir
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.keep_sp_workdir
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.keep_sp_workdir

   .. py:attribute:: perform
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.perform
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.perform

   .. py:attribute:: hybrid_calc_bootstrap
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.hybrid_calc_bootstrap
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.hybrid_calc_bootstrap

   .. py:attribute:: hybrid_calc_bootstrap_wallclock
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.hybrid_calc_bootstrap_wallclock
      :type: int
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.hybrid_calc_bootstrap_wallclock

   .. py:attribute:: keep_magnetization
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.keep_magnetization
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.keep_magnetization

   .. py:attribute:: double_relax_mode
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.double_relax_mode
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.double_relax_mode

   .. py:attribute:: residual_forces_check
      :canonical: aiida_vasp.utils.opthold.RelaxOptions.residual_forces_check
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.RelaxOptions.residual_forces_check

.. py:class:: ConvOptions(/, **data: typing.Any)
   :canonical: aiida_vasp.utils.opthold.ConvOptions

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

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.__init__

   .. py:attribute:: cutoff_start
      :canonical: aiida_vasp.utils.opthold.ConvOptions.cutoff_start
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.cutoff_start

   .. py:attribute:: cutoff_stop
      :canonical: aiida_vasp.utils.opthold.ConvOptions.cutoff_stop
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.cutoff_stop

   .. py:attribute:: cutoff_step
      :canonical: aiida_vasp.utils.opthold.ConvOptions.cutoff_step
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.cutoff_step

   .. py:attribute:: kspacing_start
      :canonical: aiida_vasp.utils.opthold.ConvOptions.kspacing_start
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.kspacing_start

   .. py:attribute:: kspacing_stop
      :canonical: aiida_vasp.utils.opthold.ConvOptions.kspacing_stop
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.kspacing_stop

   .. py:attribute:: kspacing_step
      :canonical: aiida_vasp.utils.opthold.ConvOptions.kspacing_step
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.kspacing_step

   .. py:attribute:: cutoff_kconv
      :canonical: aiida_vasp.utils.opthold.ConvOptions.cutoff_kconv
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.cutoff_kconv

   .. py:attribute:: kspacing_cutconv
      :canonical: aiida_vasp.utils.opthold.ConvOptions.kspacing_cutconv
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.ConvOptions.kspacing_cutconv

.. py:class:: BandOptions(/, **data: typing.Any)
   :canonical: aiida_vasp.utils.opthold.BandOptions

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

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.__init__

   .. py:attribute:: symprec
      :canonical: aiida_vasp.utils.opthold.BandOptions.symprec
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.symprec

   .. py:attribute:: band_mode
      :canonical: aiida_vasp.utils.opthold.BandOptions.band_mode
      :type: str
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.band_mode

   .. py:attribute:: band_kpoints_distance
      :canonical: aiida_vasp.utils.opthold.BandOptions.band_kpoints_distance
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.band_kpoints_distance

   .. py:attribute:: line_density
      :canonical: aiida_vasp.utils.opthold.BandOptions.line_density
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.line_density

   .. py:attribute:: dos_kpoints_distance
      :canonical: aiida_vasp.utils.opthold.BandOptions.dos_kpoints_distance
      :type: float
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.dos_kpoints_distance

   .. py:attribute:: only_dos
      :canonical: aiida_vasp.utils.opthold.BandOptions.only_dos
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.only_dos

   .. py:attribute:: run_dos
      :canonical: aiida_vasp.utils.opthold.BandOptions.run_dos
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.run_dos

   .. py:attribute:: additional_band_analysis_parameters
      :canonical: aiida_vasp.utils.opthold.BandOptions.additional_band_analysis_parameters
      :type: dict
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.additional_band_analysis_parameters

   .. py:attribute:: kpoints_per_split
      :canonical: aiida_vasp.utils.opthold.BandOptions.kpoints_per_split
      :type: int
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.kpoints_per_split

   .. py:attribute:: hybrid_reuse_wavecar
      :canonical: aiida_vasp.utils.opthold.BandOptions.hybrid_reuse_wavecar
      :type: bool
      :value: 'Field(...)'

      .. autodoc2-docstring:: aiida_vasp.utils.opthold.BandOptions.hybrid_reuse_wavecar