:py:mod:`aiida_sssp_workflow.helpers` ===================================== .. py:module:: aiida_sssp_workflow.helpers .. autoapi-nested-parse:: Module comtain helper functions for workflows Module Contents --------------- Functions ~~~~~~~~~ .. autoapisummary:: aiida_sssp_workflow.helpers.helper_get_primitive_structure aiida_sssp_workflow.helpers.helper_get_base_inputs aiida_sssp_workflow.helpers.helper_get_v0_b0_b1 Attributes ~~~~~~~~~~ .. autoapisummary:: aiida_sssp_workflow.helpers.UpfData .. py:data:: UpfData .. py:function:: helper_get_primitive_structure(structure, **parameters) -> aiida.orm.StructureData :param structure: The AiiDA StructureData for which we want to obtain the primitive structure. :param parameters: A dictionary whose key-value pairs are passed as additional kwargs to the ``seekpath.get_explicit_k_path`` function. .. py:function:: helper_get_base_inputs(pseudo: UpfData, primitive_cell=True) helper method used to generate base pw inputs(structure, pseudos, pw_parameters). lanthanides elements are supported with Rare-Nithides. .. py:function:: helper_get_v0_b0_b1(element: str) get eos reference of element