FragmentSeparationWorkChain: plot of charge difference with pymol

[cpignedoli]

add inputs optional (eg Bool compute_charge_diff_plots and namespace 'orientations' for view vecotrs)
for future computation of plots with pymol of the charge density diff. Also prepare the workchain outline to host the calculations that will be needed. Charge diff is computed from teh SCF of the whole system and SCFs of unrelaxed fragments.
STRIDE 2 2 2 is OK in the plotting section of the CP2K input

aiida-nanotech-empa/aiida_nanotech_empa/workflows/cp2k/fragment_separation.py

Line 108 in 7c4c43c

spec.input_namespace(

[yakutovicha]

I suggest keeping only the orientations input list, which will trigger the charge density calculation for all the SCF calculations of fragments (including the whole system).