:py:mod:`aiida_vasp.protocols.generator`
========================================

.. py:module:: aiida_vasp.protocols.generator

.. autodoc2-docstring:: aiida_vasp.protocols.generator
   :allowtitles:

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

Classes
~~~~~~~

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

   * - :py:obj:`PresetConfig <aiida_vasp.protocols.generator.PresetConfig>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig
          :summary:
   * - :py:obj:`BaseInputGenerator <aiida_vasp.protocols.generator.BaseInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator
          :summary:
   * - :py:obj:`VaspInputGenerator <aiida_vasp.protocols.generator.VaspInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspInputGenerator
          :summary:
   * - :py:obj:`VaspRelaxInputGenerator <aiida_vasp.protocols.generator.VaspRelaxInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspRelaxInputGenerator
          :summary:
   * - :py:obj:`VaspBandsInputGenerator <aiida_vasp.protocols.generator.VaspBandsInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator
          :summary:
   * - :py:obj:`VaspConvergenceInputGenerator <aiida_vasp.protocols.generator.VaspConvergenceInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator
          :summary:
   * - :py:obj:`VaspHybridBandsInputGenerator <aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator
          :summary:

Functions
~~~~~~~~~

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

   * - :py:obj:`get_library_path <aiida_vasp.protocols.generator.get_library_path>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.get_library_path
          :summary:
   * - :py:obj:`list_protocol_presets <aiida_vasp.protocols.generator.list_protocol_presets>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.list_protocol_presets
          :summary:
   * - :py:obj:`update_dict_node <aiida_vasp.protocols.generator.update_dict_node>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.update_dict_node
          :summary:
   * - :py:obj:`incar_dict_to_relax_settings <aiida_vasp.protocols.generator.incar_dict_to_relax_settings>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.incar_dict_to_relax_settings
          :summary:
   * - :py:obj:`recursive_search_dict_with_key <aiida_vasp.protocols.generator.recursive_search_dict_with_key>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.recursive_search_dict_with_key
          :summary:
   * - :py:obj:`recursive_search_port_basename <aiida_vasp.protocols.generator.recursive_search_port_basename>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.recursive_search_port_basename
          :summary:
   * - :py:obj:`has_content <aiida_vasp.protocols.generator.has_content>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.has_content
          :summary:

Data
~~~~

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

   * - :py:obj:`__all__ <aiida_vasp.protocols.generator.__all__>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.__all__
          :summary:
   * - :py:obj:`DEFAULT_PRESET <aiida_vasp.protocols.generator.DEFAULT_PRESET>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.DEFAULT_PRESET
          :summary:
   * - :py:obj:`DEFAULT_PROTOCOL <aiida_vasp.protocols.generator.DEFAULT_PROTOCOL>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.generator.DEFAULT_PROTOCOL
          :summary:

API
~~~

.. py:data:: __all__
   :canonical: aiida_vasp.protocols.generator.__all__
   :value: ['VaspBandsInputGenerator', 'VaspConvergenceInputGenerator', 'VaspHybridBandsInputGenerator', 'VaspI...

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.__all__

.. py:data:: DEFAULT_PRESET
   :canonical: aiida_vasp.protocols.generator.DEFAULT_PRESET
   :value: 'default_preset'

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.DEFAULT_PRESET

.. py:data:: DEFAULT_PROTOCOL
   :canonical: aiida_vasp.protocols.generator.DEFAULT_PROTOCOL
   :value: 'balanced'

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.DEFAULT_PROTOCOL

.. py:function:: get_library_path() -> pathlib.Path
   :canonical: aiida_vasp.protocols.generator.get_library_path

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.get_library_path

.. py:function:: list_protocol_presets() -> list[pathlib.Path]
   :canonical: aiida_vasp.protocols.generator.list_protocol_presets

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.list_protocol_presets

.. py:class:: PresetConfig
   :canonical: aiida_vasp.protocols.generator.PresetConfig

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig

   .. py:attribute:: name
      :canonical: aiida_vasp.protocols.generator.PresetConfig.name
      :type: str
      :value: None

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.name

   .. py:attribute:: default_protocol
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_protocol
      :type: str
      :value: None

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_protocol

   .. py:attribute:: default_code
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_code
      :type: str
      :value: None

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_code

   .. py:attribute:: code_specific
      :canonical: aiida_vasp.protocols.generator.PresetConfig.code_specific
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.code_specific

   .. py:attribute:: default_options
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_options
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_options

   .. py:attribute:: default_settings
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_settings
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_settings

   .. py:attribute:: protocol_overrides
      :canonical: aiida_vasp.protocols.generator.PresetConfig.protocol_overrides
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.protocol_overrides

   .. py:attribute:: default_relax_settings
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_relax_settings
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_relax_settings

   .. py:attribute:: default_band_settings
      :canonical: aiida_vasp.protocols.generator.PresetConfig.default_band_settings
      :type: dict
      :value: 'field(...)'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.default_band_settings

   .. py:method:: from_file(fname: str) -> aiida_vasp.protocols.generator.PresetConfig
      :canonical: aiida_vasp.protocols.generator.PresetConfig.from_file
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.from_file

   .. py:method:: get_code_specific_options(code: str, namespace: str) -> dict[str, typing.Any]
      :canonical: aiida_vasp.protocols.generator.PresetConfig.get_code_specific_options

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.PresetConfig.get_code_specific_options

.. py:class:: BaseInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.BaseInputGenerator

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.__init__

   .. py:attribute:: WF_ENTRYPOINT
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.WF_ENTRYPOINT
      :value: 'vasp.vasp'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.WF_ENTRYPOINT

   .. py:method:: get_builder(structure, code=None, protocol=None, overrides=None, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.get_builder

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.get_builder

   .. py:property:: reference_structure
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.reference_structure

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.reference_structure

   .. py:method:: set_incar(incar_updates=None, update_all=True, ports=None, namespace='incar', **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_incar

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_incar

   .. py:method:: set_options(option_updates=None, ports=None, update_all=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_options

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_options

   .. py:method:: set_resources(resources_updates=None, ports=None, update_all=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_resources

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_resources

   .. py:method:: _update_ports_by_base_name(value, port_basename, ports=None, update_all=True, merge=False, skip_empty=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._update_ports_by_base_name

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._update_ports_by_base_name

   .. py:method:: _update_dict_node(port, update: dict, dict_node=None, namespace=None, reuse_if_possible=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._update_dict_node

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._update_dict_node

   .. py:method:: _set_generic_port_by_dict(_port_name, value=None, ports=None, update_all=True, skip_empty=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._set_generic_port_by_dict

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._set_generic_port_by_dict

   .. py:method:: _get_port_node(port)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._get_port_node

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._get_port_node

   .. py:method:: _set_node_to_port(port, node: aiida.orm.Data)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._set_node_to_port

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._set_node_to_port

   .. py:method:: __repr__()
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.__repr__

   .. py:method:: _repr_pretty_(p, _=None) -> str
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._repr_pretty_

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._repr_pretty_

   .. py:method:: set_kspacing(value, ports=None, update_all=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_kspacing

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_kspacing

   .. py:method:: set_kpoints_mesh(mesh: list[int], offset=(0.0, 0.0, 0.0), ports=None, update_all=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_kpoints_mesh

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_kpoints_mesh

   .. py:method:: set_label(label=None)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_label

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_label

   .. py:method:: set_potential_family(value, ports=None, update_all=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_potential_family

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_potential_family

   .. py:method:: set_potential_mapping(value=None, ports=None, update_all=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_potential_mapping

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_potential_mapping

   .. py:method:: set_code(value, ports=None, update_all=True)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_code

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_code

   .. py:method:: set_settings(value, ports=None, update_all=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.set_settings

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.set_settings

   .. py:method:: submit() -> aiida.orm.WorkChainNode
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.submit

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.submit

   .. py:method:: run_get_node(verbose: bool = True) -> aiida.orm.WorkChainNode
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.run_get_node

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.run_get_node

   .. py:method:: _get_help(namespace: str, print_to_stdout: bool = True, inout: str = 'inputs') -> str | None
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator._get_help

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator._get_help

   .. py:method:: get_output_help(namespace: str, print_to_stdout: bool = True) -> str | None
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.get_output_help

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.get_output_help

   .. py:method:: get_input_help(namespace: str, print_to_stdout: bool = True) -> str | None
      :canonical: aiida_vasp.protocols.generator.BaseInputGenerator.get_input_help

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.BaseInputGenerator.get_input_help

.. py:class:: VaspInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.VaspInputGenerator

   Bases: :py:obj:`aiida_vasp.protocols.generator.BaseInputGenerator`

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspInputGenerator.__init__

.. py:class:: VaspRelaxInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.VaspRelaxInputGenerator

   Bases: :py:obj:`aiida_vasp.protocols.generator.BaseInputGenerator`

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspRelaxInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.__init__

   .. py:attribute:: WF_ENTRYPOINT
      :canonical: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.WF_ENTRYPOINT
      :value: 'vasp.relax'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.WF_ENTRYPOINT

   .. py:method:: set_relax_settings(value=None, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.set_relax_settings

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.set_relax_settings

   .. py:method:: get_builder(structure, code=None, protocol=None, overrides=None, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspRelaxInputGenerator.get_builder

.. py:class:: VaspBandsInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.VaspBandsInputGenerator

   Bases: :py:obj:`aiida_vasp.protocols.generator.BaseInputGenerator`

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator.__init__

   .. py:attribute:: WF_ENTRYPOINT
      :canonical: aiida_vasp.protocols.generator.VaspBandsInputGenerator.WF_ENTRYPOINT
      :value: 'vasp.bands'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator.WF_ENTRYPOINT

   .. py:method:: set_band_settings(value=None, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspBandsInputGenerator.set_band_settings

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator.set_band_settings

   .. py:method:: set_settings(*args, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspBandsInputGenerator.set_settings

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator.set_settings

   .. py:method:: get_builder(structure, code=None, protocol=None, overrides=None, run_relax=True, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspBandsInputGenerator.get_builder

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspBandsInputGenerator.get_builder

.. py:class:: VaspConvergenceInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator

   Bases: :py:obj:`aiida_vasp.protocols.generator.BaseInputGenerator`

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator.__init__

   .. py:attribute:: WF_ENTRYPOINT
      :canonical: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator.WF_ENTRYPOINT
      :value: 'vasp.converge'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator.WF_ENTRYPOINT

   .. py:method:: set_conv_settings(value=None, **kwargs)
      :canonical: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator.set_conv_settings

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspConvergenceInputGenerator.set_conv_settings

.. py:class:: VaspHybridBandsInputGenerator(preset_name: str = 'default', protocol: str | None = None, verbose: bool = False)
   :canonical: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator

   Bases: :py:obj:`aiida_vasp.protocols.generator.VaspBandsInputGenerator`

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator.__init__

   .. py:attribute:: WF_ENTRYPOINT
      :canonical: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator.WF_ENTRYPOINT
      :value: 'vasp.hybrid_bands'

      .. autodoc2-docstring:: aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator.WF_ENTRYPOINT

.. py:function:: update_dict_node(node: aiida.orm.Dict, content: dict[str, typing.Any], namespace: str | None = None, reuse_if_possible: bool = True) -> aiida.orm.Dict
   :canonical: aiida_vasp.protocols.generator.update_dict_node

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.update_dict_node

.. py:function:: incar_dict_to_relax_settings(incar_in: dict[str, typing.Any]) -> tuple[dict[str, typing.Any], dict[str, typing.Any]]
   :canonical: aiida_vasp.protocols.generator.incar_dict_to_relax_settings

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.incar_dict_to_relax_settings

.. py:function:: recursive_search_dict_with_key(namespace, search_key)
   :canonical: aiida_vasp.protocols.generator.recursive_search_dict_with_key

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.recursive_search_dict_with_key

.. py:function:: recursive_search_port_basename(namespace, basename)
   :canonical: aiida_vasp.protocols.generator.recursive_search_port_basename

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.recursive_search_port_basename

.. py:function:: has_content(mapping)
   :canonical: aiida_vasp.protocols.generator.has_content

   .. autodoc2-docstring:: aiida_vasp.protocols.generator.has_content