`aiida_quantumespresso.workflows.functions.get_marked_structures`#

CalcFunction to create structures with a marked atom for each site in a list.

Module Contents#

get_marked_structures(structure, atoms_list[, marker])

Read a StructureData object and return structures for XPS calculations.

aiida_quantumespresso.workflows.functions.get_marked_structures.get_marked_structures(structure, atoms_list, marker='X')[source]#

Read a StructureData object and return structures for XPS calculations.

Parameters:

atoms_list – the atoms_list of atoms to be marked.
marker – a Str node defining the name of the marked atom Kind. Default is ‘X’.

Returns:

StructureData objects for the generated structure.