additional parameters in kkr_imp wf output node + fix issue #13

aiida_kkr/workflows/kkr_imp.py

@@ -6,6 +6,7 @@
 
 from aiida.orm import Code, DataFactory, load_node
 from aiida.work.workchain import WorkChain, ToContext, if_
+from aiida.work.workfunctions import workfunction as wf
 from aiida_kkr.calculations.voro import VoronoiCalculation
 from masci_tools.io.kkr_params import kkrparams
 from aiida_kkr.tools.common_workfunctions import test_and_get_codenode, neworder_potential_wf
@@ -512,10 +513,10 @@ def return_results(self):
             outputnode_dict['gf_wc_success'] = self.ctx.gf_writeout.out.calculation_info.get_attr('successful')
         else:
             outputnode_dict['used_subworkflows'] = {'auxiliary_voronoi': self.ctx.last_voro_calc.pk, 'kkr_imp_sub': self.ctx.kkrimp_scf_sub.pk}  
-        outputnode_dict['successful'] = last_calc_info.get_attr('convergence_reached')
+        outputnode_dict['converged'] = last_calc_info.get_attr('convergence_reached')
         outputnode_dict['number_of_rms_steps'] = len(last_calc_info.get_attr('convergence_values_all_steps'))
-        #outputnode_dict['convergence_values_all_steps'] = last_calc_info.get_attr('convergence_values_all_steps')
-        outputnode_dict['impurity_info'] = self.inputs.impurity_info
+        outputnode_dict['convergence_values_all_steps'] = last_calc_info.get_attr('convergence_values_all_steps')
+        outputnode_dict['impurity_info'] = self.inputs.impurity_info.get_attrs()
         outputnode_dict['voro_wc_success'] = res_voro_info.get_attr('successful')
         outputnode_dict['kkrimp_wc_success'] = last_calc_info.get_attr('successful')    
         outputnode_dict['last_calculation_pk'] = last_calc_pk
@@ -535,7 +536,7 @@ def return_results(self):
                     '|------------------------------------------------------------------------------------------------------------------|')
 
 
-        
+@wf     
 def change_struc_imp_aux_wf(struc, imp_info): # Note: works for single imp at center only!
     from aiida.common.constants import elements as PeriodicTableElements
     _atomic_numbers = {data['symbol']: num for num, data in PeriodicTableElements.iteritems()}