:py:mod:`aiida_vasp.workchains.v2.bands` ======================================== .. py:module:: aiida_vasp.workchains.v2.bands .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands :allowtitles: Module Contents --------------- Classes ~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`VaspBandsWorkChain ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain :summary: * - :py:obj:`VaspHybridBandsWorkChain ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain :summary: Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`seekpath_structure_analysis ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.seekpath_structure_analysis :summary: * - :py:obj:`compose_labelled_bands ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.compose_labelled_bands :summary: * - :py:obj:`get_primitive_strucrture_and_scf_kpoints ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.get_primitive_strucrture_and_scf_kpoints :summary: * - :py:obj:`split_kpoints ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.split_kpoints :summary: * - :py:obj:`_split_kpoints ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._split_kpoints :summary: * - :py:obj:`dryrun_split_kpoints ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.dryrun_split_kpoints :summary: * - :py:obj:`combine_bands_data ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.combine_bands_data :summary: * - :py:obj:`_combine_bands_data ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._combine_bands_data :summary: * - :py:obj:`extract_kpoints_from_calc ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.extract_kpoints_from_calc :summary: * - :py:obj:`extract_kpoints_from_retrieved ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.extract_kpoints_from_retrieved :summary: * - :py:obj:`_extract_kpoints_from_retrieved ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._extract_kpoints_from_retrieved :summary: * - :py:obj:`_is_magnetic_via_site_moment ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._is_magnetic_via_site_moment :summary: Data ~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`SITE_MAG_THRESHOLD ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.SITE_MAG_THRESHOLD :summary: * - :py:obj:`logger ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.logger :summary: API ~~~ .. py:data:: SITE_MAG_THRESHOLD :canonical: aiida_vasp.workchains.v2.bands.SITE_MAG_THRESHOLD :value: 0 .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.SITE_MAG_THRESHOLD .. py:data:: logger :canonical: aiida_vasp.workchains.v2.bands.logger :value: 'getLogger(...)' .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.logger .. py:class:: VaspBandsWorkChain(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True) :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain Bases: :py:obj:`aiida.engine.WorkChain`, :py:obj:`aiida_vasp.workchains.v2.mixins.WithBuilderUpdater`, :py:obj:`aiida_vasp.protocols.ProtocolMixin` .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.__init__ .. py:attribute:: _base_wk_string :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._base_wk_string :value: 'vasp.v2.vasp' .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._base_wk_string .. py:attribute:: _base_workchain :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._base_workchain :value: None .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._base_workchain .. py:attribute:: _relax_wk_string :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._relax_wk_string :value: 'vasp.v2.relax' .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._relax_wk_string .. py:attribute:: _relax_workchain :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._relax_workchain :value: None .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._relax_workchain .. py:attribute:: _protocol_tag :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._protocol_tag :value: 'band' .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain._protocol_tag .. py:attribute:: option_class :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.option_class :value: None .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.option_class .. py:method:: define(spec: typing.Any) -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.define :classmethod: .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.define .. py:method:: get_appended_label(suffix) :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.get_appended_label .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.get_appended_label .. py:method:: get_builder_from_protocol(code: aiida.orm.AbstractCode, structure: aiida.orm.StructureData, protocol=None, run_relax=True, overrides=None, options=None, band_settings=None, **kwargs) :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.get_builder_from_protocol :classmethod: .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.get_builder_from_protocol .. py:method:: select_chgcar_from_inputs() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.select_chgcar_from_inputs .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.select_chgcar_from_inputs .. py:method:: setup() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.setup .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.setup .. py:method:: should_do_relax() -> bool :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_do_relax .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_do_relax .. py:method:: run_relax() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_relax .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_relax .. py:method:: verify_relax() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.verify_relax .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.verify_relax .. py:method:: should_run_scf() -> bool :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_run_scf .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_run_scf .. py:method:: should_generate_path() -> bool :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_generate_path .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.should_generate_path .. py:method:: generate_path() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.generate_path .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.generate_path .. py:method:: run_scf() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_scf .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_scf .. py:method:: verify_scf() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.verify_scf .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.verify_scf .. py:method:: run_bands_dos() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_bands_dos .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.run_bands_dos .. py:method:: inspect_bands_dos() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.inspect_bands_dos .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.inspect_bands_dos .. py:method:: on_terminated() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.on_terminated .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspBandsWorkChain.on_terminated .. py:function:: seekpath_structure_analysis(structure: aiida.orm.StructureData, band_settings: aiida.orm.Dict) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.seekpath_structure_analysis .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.seekpath_structure_analysis .. py:function:: compose_labelled_bands(bands: aiida.orm.BandsData, kpoints: aiida.orm.KpointsData) -> aiida.orm.BandsData :canonical: aiida_vasp.workchains.v2.bands.compose_labelled_bands .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.compose_labelled_bands .. py:function:: get_primitive_strucrture_and_scf_kpoints(structure: aiida.orm.StructureData) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.get_primitive_strucrture_and_scf_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.get_primitive_strucrture_and_scf_kpoints .. py:class:: VaspHybridBandsWorkChain(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True) :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain Bases: :py:obj:`aiida_vasp.workchains.v2.bands.VaspBandsWorkChain` .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.__init__ .. py:method:: define(spec: typing.Any) -> None :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.define :classmethod: .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.define .. py:method:: setup() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.setup .. py:method:: no_scf_kpoints() -> bool :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.no_scf_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.no_scf_kpoints .. py:method:: get_scf_kpoints_relax() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.get_scf_kpoints_relax .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.get_scf_kpoints_relax .. py:method:: get_scf_kpoints_spglib() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.get_scf_kpoints_spglib .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.get_scf_kpoints_spglib .. py:method:: make_splitted_kpoints() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.make_splitted_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.make_splitted_kpoints .. py:method:: should_do_scf_for_scf_kpoints() -> bool :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.should_do_scf_for_scf_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.should_do_scf_for_scf_kpoints .. py:method:: run_scf_for_kpoints() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.run_scf_for_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.run_scf_for_kpoints .. py:method:: verify_scf_for_kpoints() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.verify_scf_for_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.verify_scf_for_kpoints .. py:method:: run_scf_multi() -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.run_scf_multi .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.run_scf_multi .. py:method:: inspect_and_combine_bands() -> None :canonical: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.inspect_and_combine_bands .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain.inspect_and_combine_bands .. py:function:: split_kpoints(scf_kpoints: aiida.orm.KpointsData, band_kpoints: aiida.orm.KpointsData, kpn_per_split: aiida.orm.Int) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.split_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.split_kpoints .. py:function:: _split_kpoints(scf_kpoints: aiida.orm.KpointsData, band_kpoints: aiida.orm.KpointsData, kpn_per_split: aiida.orm.Int) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands._split_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._split_kpoints .. py:function:: dryrun_split_kpoints(structure: aiida.orm.StructureData, scf_kpoints: aiida.orm.KpointsData, kpn_per_split: aiida.orm.Int, kpoints_args: typing.Any = None, verbose: bool = True) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.dryrun_split_kpoints .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.dryrun_split_kpoints .. py:function:: combine_bands_data(bs_kpoints: aiida.orm.KpointsData, **kwargs: typing.Any) -> aiida.orm.BandsData :canonical: aiida_vasp.workchains.v2.bands.combine_bands_data .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.combine_bands_data .. py:function:: _combine_bands_data(bs_kpoints: aiida.orm.KpointsData, kpoints_list: typing.List[aiida.orm.KpointsData], bands_list: typing.List[aiida.orm.BandsData]) -> aiida.orm.BandsData :canonical: aiida_vasp.workchains.v2.bands._combine_bands_data .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._combine_bands_data .. py:function:: extract_kpoints_from_calc(calc: typing.Any) -> typing.Any :canonical: aiida_vasp.workchains.v2.bands.extract_kpoints_from_calc .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.extract_kpoints_from_calc .. py:function:: extract_kpoints_from_retrieved(retrieved: aiida.orm.FolderData) -> aiida.orm.KpointsData :canonical: aiida_vasp.workchains.v2.bands.extract_kpoints_from_retrieved .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands.extract_kpoints_from_retrieved .. py:function:: _extract_kpoints_from_retrieved(retrieved: aiida.orm.FolderData) -> aiida.orm.KpointsData :canonical: aiida_vasp.workchains.v2.bands._extract_kpoints_from_retrieved .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._extract_kpoints_from_retrieved .. py:function:: _is_magnetic_via_site_moment(mag: typing.Any) -> bool :canonical: aiida_vasp.workchains.v2.bands._is_magnetic_via_site_moment .. autodoc2-docstring:: aiida_vasp.workchains.v2.bands._is_magnetic_via_site_moment