Workfunctions

Here the workfunctions provided by the aiida-kkr plugin are presented. The workfunctions are small tools useful for small tasks performed on aiida nodes that keep the provenance in the database.

update_params_wf

The workfunktion aiida_kkr.tools.common_workfunctions.update_params_wf takes as an input a ParameterData node (parameternode) containing a KKR parameter set (i.e. created using the kkrparams class) and updates the parameter node with new values given in the dictionary of the second ParameterData input node (updatenode).

Input nodes:

  • parameternode (ParameterData): aiida node of a KKR parameter set

  • updatenode (ParameterData): aiida node containing parameter names with new values

Output node:

  • updated_parameter_node (ParameterData): new parameter node with updated values

Note

If the updatenode contains the keys nodename and/or nodedesc then the label and/or description of the output node will be set accordingly.

Example Usage:

# initial KKR parameter node
input_node = ParameterData(dict=kkrparams(LMAX=3, EMIN=0))
input_node.store()
# update some values (e.g. change EMIN)
updated_params = ParameterData(dict={'nodename': 'my_changed_name', 'nodedesc': 'My description text', 'EMIN': -1, 'RMAX': 10.})
new_params_node = update_params_wf(input_node, updated_params)

neworder_potential_wf

The workfunction aiida_kkr.tools.common_workfunctions.neworder_potential_wf creates a SingleFileData node that contains the new potential based in a potential file in the RemoteFolder input node (settings_node) which is braught to a new order according to the workfunction settings in the ParameterData input node (parent_calc_folder).

Input nodes:

  • settings_node (ParameterData): Settings like filenames and neworder-list

  • parent_calc_folder (RemoteData): folder where initial potential file is found

  • parent_calc_folder2 (RemoteData, optional): folder where second potential is found

Output node:

  • potential_file (SingleFileData): output potential in new order

Note

The settings_dict should contain the following keys:

  • pot1, mandatory: <filename_input_potential>

  • out_pot, mandatory: <filename_output_potential>

  • neworder, mandatory: [list of intended order in output potential]

  • pot2, mandatory if parent_calc_folder2 is given as input node: <filename_second_input_file>

  • replace_newpos, mandatory if parent_calc_folder2 is given as input node: [[position in neworder list which is replace with potential from pot2, position in pot2 that is chosen for replacement]]

  • label, optional: label_for_output_node

  • description, optional: longer_description_for_output_node

prepare_VCA_structure_wf

Warning

Not implemented yet!

prepare_2Dcalc_wf

Warning

Not implemented yet!