Select only relevant output_parameters

[cpignedoli]

aiida-openbis/Notebooks/connection_to_openbis/aiida_utils.py

Line 828 in 11295fa

output_parameters = workchain.outputs.output_parameters.get_dict()

see #6
replace with a function like this that could be valid for all CP2K calculations with added logic for different cases

properties=['energy','energy_scf','energy_units','bandgap_spin1_au','bandgap_spin2_au']
try:
    all_output_parameters = workchain.outputs.dft_output_parameters.get_dict()
except:
    all_output_parameters = workchain.outputs.output_parameters.get_dict()
output_parameters = {key: all_output_parameters[key] for key in properties if key in all_output_parameters}
step_info={key: values[-1] for key, values in all_output_parameters['motion_step_info'].items()}
output_parameters.update(step_info)