cp2k_pdos.py on ldos files

[alinelena]

Hi,

I try to use cp2k_pdos .py to process a file that comes from

relevant input in the cp2k input file

     &PRINT
         &pdos
            nlumo -1
            components .true.
            &ldos
                components .true.
                list 13, 129, 159, 160, 224, 251, 257, 367, 377, 726
            &end
         &end
     &END PRINT

of course the produced file fails on cp2k_pdos.py

I understand why it fails. and I can patch it to read the file but my question: are there any pitfalls that I shall have in mind on using this on a subgroup of atoms, rather than the full system?

Regards, Alin

[dev-zero]

From a script perspective: not that I could think of. But also from the CP2K-side should everything work as expected (especially since it's in the postprocessing part). cp2k_pdos.py is the only tool I haven't migrated yet to https://github.com/cp2k/cp2k-output-tools

[alinelena]

Great! I wanted to be sure I missed nothing.