:py:mod:`aiida_vasp.workchains.v2.vasp` ======================================= .. py:module:: aiida_vasp.workchains.v2.vasp .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp :allowtitles: Module Contents --------------- Classes ~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`VaspWorkChain ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain :summary: Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`list_valid_objects_in_remote ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.list_valid_objects_in_remote :summary: * - :py:obj:`potential_family_validator ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.potential_family_validator :summary: * - :py:obj:`validate_calc_job_custom ` - .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.validate_calc_job_custom :summary: API ~~~ .. py:class:: VaspWorkChain(*args, **kwargs) :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain Bases: :py:obj:`aiida.engine.processes.workchains.restart.BaseRestartWorkChain`, :py:obj:`aiida_vasp.workchains.v2.mixins.WithBuilderUpdater`, :py:obj:`aiida_vasp.protocols.ProtocolMixin` .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.__init__ .. py:attribute:: _verbose :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._verbose :value: False .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._verbose .. py:attribute:: _process_class :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._process_class :value: 'CalculationFactory(...)' .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._process_class .. py:attribute:: _algo_switching :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._algo_switching :value: None .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._algo_switching .. py:attribute:: _default_unsupported_parameters :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._default_unsupported_parameters :value: None .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._default_unsupported_parameters .. py:attribute:: _protocol_tag :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._protocol_tag :value: 'vasp' .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._protocol_tag .. py:method:: define(spec: aiida.engine.ProcessSpec) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.define :classmethod: .. py:method:: setup() -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.setup .. py:method:: get_builder_from_protocol(code: aiida.orm.AbstractCode, structure: aiida.orm.StructureData, protocol=None, overrides=None, options=None, **_) :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.get_builder_from_protocol :classmethod: .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.get_builder_from_protocol .. py:method:: verbose_report(*args, **kwargs) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.verbose_report .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.verbose_report .. py:method:: prepare_inputs() -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.prepare_inputs .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.prepare_inputs .. py:method:: update_magmom(node: typing.Optional[aiida.orm.CalcJobNode] = None) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.update_magmom .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.update_magmom .. py:method:: init_inputs() -> typing.Optional[aiida.engine.ExitCode] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.init_inputs .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.init_inputs .. py:method:: setup_potcar() -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.setup_potcar .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.setup_potcar .. py:method:: run_auto_parallel() -> bool :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.run_auto_parallel .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.run_auto_parallel .. py:method:: perform_autoparallel() -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.perform_autoparallel .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.perform_autoparallel .. py:property:: is_noncollinear :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.is_noncollinear :type: bool .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.is_noncollinear .. py:method:: on_except(exc_info: typing.Tuple[typing.Any, Exception, types.TracebackType]) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.on_except .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.on_except .. py:method:: on_terminated() -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.on_terminated .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.on_terminated .. py:method:: _get_run_status(node: aiida.orm.CalcJobNode) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._get_run_status .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._get_run_status .. py:method:: handler_always_attach_outputs(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_always_attach_outputs .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_always_attach_outputs .. py:method:: handler_calculation_did_not_run(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_calculation_did_not_run .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_calculation_did_not_run .. py:method:: handler_misc_not_exist(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_misc_not_exist .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_misc_not_exist .. py:method:: handler_unfinished_calc_ionic(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_ionic .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_ionic .. py:method:: handler_unfinished_calc_ionic_alt(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_ionic_alt .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_ionic_alt .. py:method:: handler_unfinished_calc_generic_alt(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_generic_alt .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_generic_alt .. py:method:: handler_unfinished_calc_generic(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_generic .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_unfinished_calc_generic .. py:method:: handler_electronic_conv_alt(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_electronic_conv_alt .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_electronic_conv_alt .. py:method:: handler_electronic_conv(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_electronic_conv .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_electronic_conv .. py:method:: handler_ionic_conv_enhanced(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_ionic_conv_enhanced .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_ionic_conv_enhanced .. py:method:: handler_ionic_conv(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_ionic_conv .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_ionic_conv .. py:method:: handler_vasp_critical_error(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_vasp_critical_error .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.handler_vasp_critical_error .. py:method:: check_misc_output(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_misc_output .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_misc_output .. py:method:: check_calc_is_finished(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_calc_is_finished .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_calc_is_finished .. py:method:: check_electronic_converged(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_electronic_converged .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_electronic_converged .. py:method:: check_ionic_converged(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_ionic_converged .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.check_ionic_converged .. py:method:: ignore_nelm_breach_relax(node: aiida.orm.CalcJobNode) -> None :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain.ignore_nelm_breach_relax .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain.ignore_nelm_breach_relax .. py:method:: _calculation_sanity_checks(node: aiida.orm.CalcJobNode) -> typing.Optional[aiida.engine.processes.workchains.restart.ProcessHandlerReport] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._calculation_sanity_checks .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._calculation_sanity_checks .. py:method:: _update_last_calc_objects(node: aiida.orm.CalcJobNode) -> typing.List[str] :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._update_last_calc_objects .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._update_last_calc_objects .. py:method:: _setup_restart(node: aiida.orm.CalcJobNode) -> bool :canonical: aiida_vasp.workchains.v2.vasp.VaspWorkChain._setup_restart .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.VaspWorkChain._setup_restart .. py:function:: list_valid_objects_in_remote(remote: aiida.orm.RemoteData, path: str = '.', size_threshold: int = 0) -> typing.List[str] :canonical: aiida_vasp.workchains.v2.vasp.list_valid_objects_in_remote .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.list_valid_objects_in_remote .. py:function:: potential_family_validator(family: aiida.orm.Str, _) -> None :canonical: aiida_vasp.workchains.v2.vasp.potential_family_validator .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.potential_family_validator .. py:function:: validate_calc_job_custom(inputs: typing.Any, ctx) -> typing.Optional[str] :canonical: aiida_vasp.workchains.v2.vasp.validate_calc_job_custom .. autodoc2-docstring:: aiida_vasp.workchains.v2.vasp.validate_calc_job_custom