Further cmdline features to implement

[broeder-j]

Here we collect features of what still has to be implemented on the cmdline.

• launch: all workchains (excluding ...)

• expose kkrparams params: i.e

from aiida_kkr.tools import kkrparams
params_node = Dict(dict=kkrparams(LMAX=2, ...))

[PhilippRue]

Data for kkr calculations and workflows

To help create data nodes for use from the command line:

• aiida-kkr data create kkrparams create a Dict node using the kkrparams class to have help and verification
• aiida-kkr data create options create options node for workflows (withmpi, resources etc.)
• aiida-kkr data create imp-info create imputiy info node which has help and verification
• aiida-kkr data create kpoints create k-points for bandstructure claculations
• aiida-kkr data create noco_angles create k-points for bandstructure calculations

The most important issue is to find a way to tell the command line tool to understand dict input in some way.

The corresponding list commands are also needed:

• aiida-kkr data list kkrparams
• aiida-kkr data list options
• aiida-kkr data list imp-info
• aiida-kkr data list kpoints
• aiida-kkr data list noco_angles
• aiida-kkr data list imp-pot to look for all single file data nodes that are potential files

These should query for all kkrparams etc dict nodes that could be identified by a certain extra in the creation step.

[PhilippRue]

Also add documentation and example usage needed

[broeder-j]

Also add tests

[PhilippRue]

add option to start from old inputcard (+ maybe potential, shapefun) instead of from structure (cif file etc.)

[PhilippRue]

@RubelMozumder adds

• aiida-kkr launch bs for running the bandstructure workflow