aiida_quantumespresso.parsers.cp

Module Contents

Classes

CpParser

This class is the implementation of the Parser class for Cp.

class aiida_quantumespresso.parsers.cp.CpParser(node: aiida.orm.CalcJobNode)

Bases: aiida_quantumespresso.parsers.base.BaseParser

This class is the implementation of the Parser class for Cp.

parse(**kwargs)

Receives in input a dictionary of retrieved nodes.

Does all the logic here.

get_linkname_trajectory()

Returns the name of the link to the output_structure (None if not present)

_generate_sites_ordering(raw_species, raw_atoms)

take the positions of xml and from file.pos of the LAST step and compare them.

_get_reordered_list(origlist, reordering)

Given a list to reorder, a list of integer positions with the new order, return the reordered list.

_get_reordered_array(_input, reordering)