Contents

aiida_sssp_workflow.helpers

Module comtain helper functions for workflows

Module Contents

Functions

helper_get_primitive_structure(structure, **parameters) → aiida.orm.StructureData

param structure

The AiiDA StructureData for which we want to obtain

helper_get_base_inputs(pseudo: UpfData, primitive_cell=True)

helper method used to generate base pw inputs(structure, pseudos, pw_parameters).

helper_get_v0_b0_b1(element: str)

get eos reference of element

Attributes

UpfData

aiida_sssp_workflow.helpers.UpfData
aiida_sssp_workflow.helpers.helper_get_primitive_structure(structure, **parameters) → aiida.orm.StructureData
Parameters

  • structure – The AiiDA StructureData for which we want to obtain the primitive structure.

  • parameters – A dictionary whose key-value pairs are passed as additional kwargs to the seekpath.get_explicit_k_path function.

aiida_sssp_workflow.helpers.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.

aiida_sssp_workflow.helpers.helper_get_v0_b0_b1(element: str)

get eos reference of element