Open broeder-j opened 3 years ago
@Tseplyaev For know I will do a minor rewrite: I will delete the atom information from "relax_atom_positions" and will add an additional key with
"relax_atomtype_info": [[species_name1, element1],
[species_name2, element2]]
which will have length of natom type. Such a thing will be also usefull for the 'relax_parameters output' node Does this affect other workchains besides the relax workchain? Beyond this one could output abspos and force as lists with the same order as relax_atomtype_info.
The core-level workflows parse generate a whole bunch of info for the atom types but I think we want need this.
write routines for
extract_structure_inp_xml
extract_structure_out_xml
@broeder-j I think none of my workchains explicitly use the parsed relaxation parameters. They only use the StructureData output of the relaxation workchain.
Currently we parse the relaxation results like this: relax_brav_vectors relax_atom_positions force_x_type1 abspos_x_type1
example:
Problems with this: