:py:mod:`aiida_vasp.common.builder_updater` =========================================== .. py:module:: aiida_vasp.common.builder_updater .. autodoc2-docstring:: aiida_vasp.common.builder_updater :allowtitles: Module Contents --------------- Classes ~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`VaspPresetConfig ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig :summary: * - :py:obj:`BaseBuilderUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater :summary: * - :py:obj:`VaspBuilderUpdater ` - * - :py:obj:`VaspNEBUpdater ` - * - :py:obj:`VaspRelaxUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater :summary: * - :py:obj:`VaspMultiStageRelaxUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater :summary: * - :py:obj:`VaspConvUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspConvUpdater :summary: * - :py:obj:`VaspBandUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater :summary: * - :py:obj:`VaspHybridBandUpdater ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspHybridBandUpdater :summary: Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`get_library_path ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.get_library_path :summary: * - :py:obj:`list_presets ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.list_presets :summary: * - :py:obj:`is_specified ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.is_specified :summary: * - :py:obj:`update_dict_node ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.update_dict_node :summary: * - :py:obj:`builder_to_dict ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.builder_to_dict :summary: * - :py:obj:`incar_dict_to_relax_settings ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.incar_dict_to_relax_settings :summary: Data ~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`DEFAULT_PRESET ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.DEFAULT_PRESET :summary: * - :py:obj:`DEFAULT_INPUTSET ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.DEFAULT_INPUTSET :summary: * - :py:obj:`__all__ ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.__all__ :summary: * - :py:obj:`OPTIONS_TEMPLATES ` - .. autodoc2-docstring:: aiida_vasp.common.builder_updater.OPTIONS_TEMPLATES :summary: API ~~~ .. py:data:: DEFAULT_PRESET :canonical: aiida_vasp.common.builder_updater.DEFAULT_PRESET :value: 'VaspPreset' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.DEFAULT_PRESET .. py:data:: DEFAULT_INPUTSET :canonical: aiida_vasp.common.builder_updater.DEFAULT_INPUTSET :value: 'UCLRelaxSet' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.DEFAULT_INPUTSET .. py:data:: __all__ :canonical: aiida_vasp.common.builder_updater.__all__ :value: ('VaspBandUpdater', 'VaspBuilderUpdater', 'VaspConvUpdater', 'VaspHybridBandUpdater', 'VaspNEBUpdate... .. autodoc2-docstring:: aiida_vasp.common.builder_updater.__all__ .. py:function:: get_library_path() -> pathlib.Path :canonical: aiida_vasp.common.builder_updater.get_library_path .. autodoc2-docstring:: aiida_vasp.common.builder_updater.get_library_path .. py:function:: list_presets() -> list[pathlib.Path] :canonical: aiida_vasp.common.builder_updater.list_presets .. autodoc2-docstring:: aiida_vasp.common.builder_updater.list_presets .. py:data:: OPTIONS_TEMPLATES :canonical: aiida_vasp.common.builder_updater.OPTIONS_TEMPLATES :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.OPTIONS_TEMPLATES .. py:class:: VaspPresetConfig :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig .. py:attribute:: name :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.name :type: str :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.name .. py:attribute:: inputset :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.inputset :type: str :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.inputset .. py:attribute:: default_code :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_code :type: str :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_code .. py:attribute:: code_specific :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.code_specific :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.code_specific .. py:attribute:: default_options :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_options :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_options .. py:attribute:: default_settings :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_settings :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_settings .. py:attribute:: default_inputset_overrides :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_inputset_overrides :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_inputset_overrides .. py:attribute:: default_relax_settings :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_relax_settings :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_relax_settings .. py:attribute:: default_band_settings :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.default_band_settings :type: dict :value: 'field(...)' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.default_band_settings .. py:method:: from_file(fname: str) -> aiida_vasp.common.builder_updater.VaspPresetConfig :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.from_file :classmethod: .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.from_file .. py:method:: get_code_specific_options(code: str, namespace: str) -> dict[str, typing.Any] :canonical: aiida_vasp.common.builder_updater.VaspPresetConfig.get_code_specific_options .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspPresetConfig.get_code_specific_options .. py:class:: BaseBuilderUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, verbose: bool = False, inputset_name: str | None = None, set_name: str | None = None) :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.__init__ .. py:property:: builder :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater.builder :type: aiida.engine.processes.builder.ProcessBuilder .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.builder .. py:method:: submit() -> aiida.orm.WorkChainNode :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater.submit .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.submit .. py:method:: run_get_node(verbose: bool = True) -> aiida.orm.WorkChainNode :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater.run_get_node .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.run_get_node .. py:method:: _get_help(namespace: str, print_to_stdout: bool = True, inout: str = 'inputs') -> str | None :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater._get_help .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater._get_help .. py:method:: get_output_help(namespace: str, print_to_stdout: bool = True) -> str | None :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater.get_output_help .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.get_output_help .. py:method:: get_input_help(namespace: str, print_to_stdout: bool = True) -> str | None :canonical: aiida_vasp.common.builder_updater.BaseBuilderUpdater.get_input_help .. autodoc2-docstring:: aiida_vasp.common.builder_updater.BaseBuilderUpdater.get_input_help .. py:class:: VaspBuilderUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, root_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None, verbose: bool = False, inputset_name: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.BaseBuilderUpdater` .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.WF_ENTRYPOINT :value: 'vasp.v2.vasp' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.WF_ENTRYPOINT .. py:attribute:: DEFAULT_INPUTSET :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.DEFAULT_INPUTSET :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.DEFAULT_INPUTSET .. py:property:: reference_structure :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.reference_structure :type: aiida.orm.StructureData .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.reference_structure .. py:method:: clear() -> None :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.clear .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.clear .. py:method:: apply_preset(initial_structure: aiida.orm.StructureData, code: str | None = None, label: str | None = None, overrides: dict[str, typing.Any] | None = None, inputset_name: str | None = None) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.apply_preset .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.apply_preset .. py:method:: use_inputset(structure: aiida.orm.StructureData, set_name: str | None = None, overrides: dict[str, typing.Any] | None = None, apply_preset: bool = False, code: str | None = None, structure_port_name: str = 'structure', pmg_kwargs: dict[str, typing.Any] | None = None) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.use_inputset .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.use_inputset .. py:method:: set_kspacing(kspacing: float) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_kspacing .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_kspacing .. py:method:: set_potential_family(family: str) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_potential_family .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_potential_family .. py:method:: set_potential_mapping(mapping: dict[str, str]) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_potential_mapping .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_potential_mapping .. py:attribute:: update_kspacing :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_kspacing :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_kspacing .. py:property:: parameters :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.parameters :type: typing.Union[aiida.orm.Dict, None] .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.parameters .. py:property:: settings :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.settings :type: typing.Union[aiida.orm.Dict, None] .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.settings .. py:method:: set_code(code: str | aiida.orm.Code | None = None) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_code .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_code .. py:method:: update_code(code: str | aiida.orm.Code) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_code .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_code .. py:method:: set_incar(*args: typing.Any, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_incar .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_incar .. py:method:: update_incar(*args: typing.Any, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_incar .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_incar .. py:method:: set_options(*args: typing.Any, code: str | None = None, apply_preset: bool = False, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_options .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_options .. py:method:: update_options(*args: typing.Any, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_options .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_options .. py:method:: set_kpoints_mesh(mesh: list[int], offset: list[float] = (0.0, 0.0, 0.0)) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_kpoints_mesh .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_kpoints_mesh .. py:method:: update_kpoints_mesh(mesh: list[int], offset: list[float]) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_kpoints_mesh .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_kpoints_mesh .. py:method:: set_settings(*args: typing.Any, code: str | None = None, apply_preset: bool = False, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_settings .. py:method:: update_settings(*args: typing.Any, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_settings .. py:method:: set_label(label: str | None = None) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_label .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_label .. py:method:: update_label(label: str | None = None) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_label .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_label .. py:method:: set_resources(**kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_resources .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.set_resources .. py:method:: update_resources(*args: typing.Any, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_resources .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater.update_resources .. py:method:: _set_options(option_class: type, option_name: str, target_namespace: aiida.engine.processes.builder.ProcessBuilder | aiida.engine.processes.builder.ProcessBuilderNamespace, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspBuilderUpdater._set_options .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBuilderUpdater._set_options .. py:class:: VaspNEBUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, root_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None, verbose: bool = False, inputset_name: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspBuilderUpdater` .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.WF_ENTRYPOINT :value: 'vasp.neb' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.WF_ENTRYPOINT .. py:property:: reference_structure :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.reference_structure .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.reference_structure .. py:method:: apply_preset(structure_init: aiida.orm.StructureData, structure_final: aiida.orm.StructureData, code: str | None = None, label: str | None = None, interpolate: bool = True, nimages: int = 5, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.apply_preset .. py:method:: use_inputset(initial_structure: aiida.orm.StructureData, set_name: str | None = None, overrides: dict[str, typing.Any] | None = None, apply_preset: bool = False, code: str | None = None) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.use_inputset .. py:method:: set_label(label: str | None = None) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_label .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_label .. py:method:: set_final_structure(final_structure: aiida.orm.StructureData) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_final_structure .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_final_structure .. py:method:: set_neb_images(images: list | dict | aiida.common.extendeddicts.AttributeDict) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_neb_images .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_neb_images .. py:method:: set_interpolated_images(nimages: int) -> aiida_vasp.common.builder_updater.VaspNEBUpdater :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_interpolated_images .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.set_interpolated_images .. py:method:: view_images(*args: typing.Any, **kwargs: typing.Any) -> None :canonical: aiida_vasp.common.builder_updater.VaspNEBUpdater.view_images .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspNEBUpdater.view_images .. py:class:: VaspRelaxUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, override_vasp_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, namespace_relax: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspBuilderUpdater` .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.__init__ .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.WF_ENTRYPOINT :value: 'vasp.v2.relax' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.WF_ENTRYPOINT .. py:method:: use_inputset(*args: typing.Any, set_name: str | None = None, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.use_inputset .. py:method:: apply_preset(structure: aiida.orm.StructureData, code: str | None = None, label: str | None = None, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.apply_preset .. py:method:: set_relax_settings(**kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.set_relax_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.set_relax_settings .. py:attribute:: update_relax_settings :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.update_relax_settings :value: None .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.update_relax_settings .. py:method:: clear_relax_settings() -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.clear_relax_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.clear_relax_settings .. py:method:: clear() -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspRelaxUpdater.clear .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspRelaxUpdater.clear .. py:class:: VaspMultiStageRelaxUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, override_vasp_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, namespace_relax: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspRelaxUpdater` .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater.__init__ .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater.WF_ENTRYPOINT :value: 'vasp.v2.staged_relax' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater.WF_ENTRYPOINT .. py:class:: VaspConvUpdater(preset_name=None, builder=None, root_namespace=None, code=None, verbose=False, inputset_name=None) :canonical: aiida_vasp.common.builder_updater.VaspConvUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspBuilderUpdater` .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspConvUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspConvUpdater.__init__ .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspConvUpdater.WF_ENTRYPOINT :value: 'vasp.v2.converge' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspConvUpdater.WF_ENTRYPOINT .. py:method:: apply_preset(initial_structure: aiida.orm.StructureData, code: str | None = None, label: str | None = None, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBuilderUpdater :canonical: aiida_vasp.common.builder_updater.VaspConvUpdater.apply_preset .. py:method:: set_conv_settings(**kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspConvUpdater :canonical: aiida_vasp.common.builder_updater.VaspConvUpdater.set_conv_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspConvUpdater.set_conv_settings .. py:class:: VaspBandUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, override_vasp_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspBandUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspBuilderUpdater` .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater.__init__ .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspBandUpdater.WF_ENTRYPOINT :value: 'vasp.v2.bands' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater.WF_ENTRYPOINT .. py:method:: get_relax_updater() -> aiida_vasp.common.builder_updater.VaspRelaxUpdater :canonical: aiida_vasp.common.builder_updater.VaspBandUpdater.get_relax_updater .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater.get_relax_updater .. py:method:: apply_preset(structure: aiida.orm.StructureData, run_relax: bool = False, label: str | None = None, **kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBandUpdater :canonical: aiida_vasp.common.builder_updater.VaspBandUpdater.apply_preset .. py:method:: set_band_settings(**kwargs: typing.Any) -> aiida_vasp.common.builder_updater.VaspBandUpdater :canonical: aiida_vasp.common.builder_updater.VaspBandUpdater.set_band_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspBandUpdater.set_band_settings .. py:class:: VaspHybridBandUpdater(preset_name: str | None = None, builder: aiida.engine.processes.builder.ProcessBuilder | None = None, override_vasp_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace | None = None, code: str | None = None) :canonical: aiida_vasp.common.builder_updater.VaspHybridBandUpdater Bases: :py:obj:`aiida_vasp.common.builder_updater.VaspBandUpdater` .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspHybridBandUpdater .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspHybridBandUpdater.__init__ .. py:attribute:: WF_ENTRYPOINT :canonical: aiida_vasp.common.builder_updater.VaspHybridBandUpdater.WF_ENTRYPOINT :value: 'vasp.v2.hybrid_bands' .. autodoc2-docstring:: aiida_vasp.common.builder_updater.VaspHybridBandUpdater.WF_ENTRYPOINT .. py:function:: is_specified(port_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace) -> bool :canonical: aiida_vasp.common.builder_updater.is_specified .. autodoc2-docstring:: aiida_vasp.common.builder_updater.is_specified .. 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.common.builder_updater.update_dict_node .. autodoc2-docstring:: aiida_vasp.common.builder_updater.update_dict_node .. py:function:: builder_to_dict(builder: aiida.engine.processes.builder.ProcessBuilder, unpack: bool = True) -> dict[str, typing.Any] :canonical: aiida_vasp.common.builder_updater.builder_to_dict .. autodoc2-docstring:: aiida_vasp.common.builder_updater.builder_to_dict .. 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.common.builder_updater.incar_dict_to_relax_settings .. autodoc2-docstring:: aiida_vasp.common.builder_updater.incar_dict_to_relax_settings