Small refactoring

aiida_kkr/calculations/kkrimp.py

@@ -11,7 +11,7 @@
 from masci_tools.io.kkr_params import kkrparams
 from .voro import VoronoiCalculation
 from .kkr import KkrCalculation
-from aiida_kkr.tools.tools_kkrimp import modify_potential, make_scoef, write_scoef_full_imp_cls
+from aiida_kkr.tools.tools_kkrimp import modify_potential, make_scoef, write_scoef_full_imp_cls, get_imp_info_from_parent
 from aiida_kkr.tools.common_workfunctions import get_username
 from aiida_kkr.tools.ldau import get_ldaupot_text
 from masci_tools.io.common_functions import search_string, get_ef_from_potfile
@@ -22,7 +22,7 @@
 __copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.9.0'
+__version__ = '0.9.1'
 __contributors__ = (u'Philipp Rüßmann', u'Fabian Bertoldo')
 
 #TODO: implement 'ilayer_center' consistency check
@@ -294,26 +294,16 @@ def _get_and_verify_hostfiles(self, tempfolder):
         else:
             parent_calc = parent_calcs.first().node
         # extract impurity_info
+        found_impurity_inputnode = False
         if 'impurity_info' in self.inputs:
             imp_info_inputnode = self.inputs.impurity_info
             if not isinstance(imp_info_inputnode, Dict):
                 raise InputValidationError('impurity_info not of type Dict')
-            if 'impurity_info' in parent_calc.get_incoming().all_link_labels():
-                imp_info = parent_calc.get_incoming().get_node_by_label('impurity_info')
-            else:
-                imp_info = None
-            if imp_info is None:
-                raise InputValidationError('host_Greenfunction calculation does not have an input node impurity_info')
             found_impurity_inputnode = True
             found_host_parent = True
-        else:
-            if 'impurity_info' in parent_calc.get_incoming().all_link_labels():
-                imp_info = parent_calc.get_incoming().get_node_by_label('impurity_info')
-            else:
-                imp_info = None
-            if imp_info is None:
-                raise InputValidationError('host_Greenfunction calculation does not have an input node impurity_info')
-            found_impurity_inputnode = False
+        imp_info = get_imp_info_from_parent(parent_calc)
+        if imp_info is None:
+            raise InputValidationError('host_Greenfunction calculation does not have an input node impurity_info')
 
         # if impurity input is seperate input, check if it is the same as
         # the one from the parent calc (except for 'Zimp'). If that's not the

aiida_kkr/tools/tools_kkrimp.py

@@ -592,3 +592,15 @@ def write_scoef_full_imp_cls(imp_info_node, path, rescale_alat=None):
 
     # write scoef file
     write_scoef(imp_cls, path)
+
+
+def get_imp_info_from_parent(parent_calc):
+    """
+    Returns impurity_info node from inputs to parent_calc calculation node
+
+    Returns None if no input node of this name is found.
+    """
+    imp_info = None
+    if 'impurity_info' in parent_calc.get_incoming().all_link_labels():
+        imp_info = parent_calc.get_incoming().get_node_by_label('impurity_info')
+    return imp_info

aiida_kkr/workflows/_combine_imps.py

@@ -4,7 +4,7 @@
 """
 
 from aiida.engine import WorkChain, if_, ToContext, calcfunction
-from aiida.orm import load_node, Dict, WorkChainNode, Int, RemoteData, Bool, ArrayData
+from aiida.orm import load_node, Dict, WorkChainNode, Int, RemoteData, Bool, ArrayData, CalcJobNode
 from aiida_kkr.calculations import KkrCalculation, KkrimpCalculation
 from aiida_kkr.workflows import kkr_imp_sub_wc, kkr_flex_wc, kkr_imp_wc
 from aiida_kkr.tools.combine_imps import (
@@ -19,9 +19,12 @@
 __copyright__ = (u'Copyright (c), 2020, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.3.1'
+__version__ = '0.3.2'
 __contributors__ = (u'Philipp Rüßmann , Rubel Mozumder')
 
+# activate debug writeout
+_debug = False
+
 
 class combine_imps_wc(WorkChain):
     """
@@ -130,9 +133,9 @@ def define(cls, spec):
 workflows or of an `KkrimpCalculation`.
 
 Use these output Dict nodes:
-  * for `kkr_imp_wc`: single_imp_worlfow.outputs.workflow_info
-  * for `kkr_imp_sub_wc`: single_imp_worlfow.outputs.workflow_info
-  * for `KkrimpCalculation`: single_imp_worlfow.outputs.output_parameters
+  * for `kkr_imp_wc`: single_imp_workfow.outputs.workflow_info
+  * for `kkr_imp_sub_wc`: single_imp_workfow.outputs.workflow_info
+  * for `KkrimpCalculation`: single_imp_workfow.outputs.output_parameters
 """
         )
 
@@ -378,12 +381,21 @@ def extract_imps_info_exact_cluster(self):
             self.report(f'DEBUG: The is the imps_info_in_exact_cluster dict: {imps_info_in_exact_cluster}\n')
             return imps_info_in_exact_cluster
 
+    def get_impinfo_from_hostGF(self, imp_calc):
+        """
+        Extract impurity infor node from the incoming host GF folder
+        """
+        GF_input = imp_calc.inputs.host_Greenfunction_folder
+        parent_calc = GF_input.get_incoming(node_class=CalcJobNode).first().node
+        impinfo = parent_calc.inputs.impurity_info
+        return impinfo
+
     def imps_info_exact_cluster_2imps(self, single_imp1_wc, single_imp2_wc, offset_imp2):
         """
             This construct a python dict keeping info about two single inpurities with respect to the original host structure e.i. before transforming the center to the first impurity position.
         """
-        impinfo1 = single_imp1_wc.inputs.impurity_info
-        impinfo2 = single_imp2_wc.inputs.impurity_info
+        impinfo1 = self.get_impinfo_from_hostGF(single_imp1_wc)
+        impinfo2 = self.get_impinfo_from_hostGF(single_imp2_wc)
         # imp_info_in_exact_cluster keeps the exact data before creating the cluster will help to add more imps later.
         imps_info_in_exact_cluster = {
             'Zimps': [],
@@ -479,13 +491,16 @@ def create_big_cluster(self):  # pylint: disable=inconsistent-return-statements
         imp2 = self.ctx.imp2
         single_single = self.ctx.single_vs_single
         if single_single:
-            impinfo1 = imp1.inputs.impurity_info
+            if _debug:
+                print('DEBUG:', list(imp1.inputs))
+            impinfo1 = self.get_impinfo_from_hostGF(imp1)
+            # impinfo1 = imp1.inputs.impurity_info
         else:
             if imp1.process_class == self.__class__:
                 imp1 = imp1.get_outgoing(node_class=kkr_imp_sub_wc).all()[0].node
             impinfo1 = imp1.inputs.impurity_info
             self.report(f'DEBUG: impinfo1 : {impinfo1.get_dict()} .')
-        impinfo2 = imp2.inputs.impurity_info
+        impinfo2 = self.get_impinfo_from_hostGF(imp2)
 
         host_structure = self.ctx.host_structure
         offset_imp2 = self.inputs.offset_imp2
@@ -592,9 +607,11 @@ def run_gf_writeout(self):
             #take gf_writeout directly from input to KkrimpCalculation
             gf_writeout_calc = self.ctx.imp1.inputs.host_Greenfunction_folder.get_incoming(node_class=KkrCalculation
                                                                                            ).first().node
-        if self.ctx.imp1.process_class == kkr_imp_sub_wc:
+        if (self.ctx.imp1.process_class == kkr_imp_sub_wc or self.ctx.imp1.process_class == KkrimpCalculation):
             imp1_sub = self.ctx.imp1
         else:
+            if _debug:
+                print('DEBUG:', self.ctx.imp1, list(self.ctx.imp1.inputs))
             imp1_sub = self.ctx.imp1.get_outgoing(node_class=kkr_imp_sub_wc).first().node
         if gf_writeout_calc is None:
             gf_writeout_calc = imp1_sub.inputs.remote_data.get_incoming(node_class=KkrCalculation).first().node

tests/workflows/test_combine_imps.py

@@ -9,6 +9,9 @@
 from aiida_kkr.workflows import combine_imps_wc
 from ..conftest import import_with_migration
 
+# activate debug mode?
+_debug = True
+
 
 def write_graph(node, label=''):
     #if create_graph_file:
@@ -25,11 +28,15 @@ def write_graph(node, label=''):
 
 def get_single_imp_inputs():
     # import single imp calculations
-    group_pk = import_with_migration(test_dir / 'data_dir/kkr_imp_wc-nodes-4e7fa222d8fbe143b13363013103a8e3.tar.gz')
+    group_pk = import_with_migration(test_dir / 'data_dir/kkr_imp_sub_wc-nodes-6227d9003b63b76d1fd41bd5322771b5.tar.gz')
+    if _debug:
+        print(group_pk, [i.label for i in load_group(group_pk).nodes])
     for node in load_group(group_pk).nodes:
-        if node.label == 'kkrimp_scf full Cu host_in_host':
+        if 'KKRimp calculation step 4' in node.label:
             imp1 = node
-    imp1_out = imp1.outputs.workflow_info
+    if _debug:
+        print(imp1, list(imp1.outputs), list(imp1.inputs))
+    imp1_out = imp1.outputs.output_parameters
     imp2_out = imp1_out  # use the same impurity and create a dimer
 
     return imp1_out, imp2_out