Update combine_imps tests + small bugfixes

aiida_kkr/tools/combine_imps.py

@@ -32,10 +32,6 @@ def get_host_structure(impurity_workflow_or_calc):
     extract host structure from impurity
     """
     #TODO extract host parent no from input but take into account calculation of host GF from inside kkrimp full workflow
-    print(
-        f'This is line in the combine impurity tool files at:: /opt/aiida-kkr/aiida_kkr/tools for deburging the line',
-        end=' '
-    )
     print(f'impurity_workflow_or_calc: {impurity_workflow_or_calc}')
     if impurity_workflow_or_calc.process_class == KkrimpCalculation:
         host_parent = impurity_workflow_or_calc.inputs.host_Greenfunction_folder

aiida_kkr/workflows/_combine_imps.py

@@ -19,7 +19,7 @@
 __copyright__ = (u'Copyright (c), 2020, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.3.5'
+__version__ = '0.3.6'
 __contributors__ = (u'Philipp Rüßmann , Rubel Mozumder, David Antognini Silva')
 
 # activate debug writeout
@@ -289,7 +289,14 @@ def combine_single_single(self):
         imp_2 = self.ctx.imp2
         # check for the impurity1 whether from single kkr_imp_wc or not
         if imp_1.process_class == KkrimpCalculation:
-            Zimp_num_1 = imp_1.inputs.impurity_info.get_dict().get('Zimp')
+            try:
+                impurity_info = imp_1.inputs.impurity_info
+            except:
+                host_GF = imp_1.inputs.host_Greenfunction_folder
+                host_GF_calc = host_GF.base.links.get_incoming(node_class=CalcJobNode).first().node
+                impurity_info = host_GF_calc.inputs.impurity_info
+                Zimp_num_1 = impurity_info.get_dict().get('Zimp')
+
             if isinstance(Zimp_num_1, list):
                 if len(Zimp_num_1) > 1:
                     single_imp_1 = False
@@ -304,7 +311,14 @@ def combine_single_single(self):
 
         # check for the impurity2 whether from single kkr_imp_wc or not
         if imp_2.process_class == KkrimpCalculation:
-            Zimp_num_2 = imp_2.inputs.impurity_info.get_dict().get('Zimp')
+            try:
+                impurity_info = imp_2.inputs.impurity_info
+            except:
+                host_GF = imp_2.inputs.host_Greenfunction_folder
+                host_GF_calc = host_GF.base.links.get_incoming(node_class=CalcJobNode).first().node
+                impurity_info = host_GF_calc.inputs.impurity_info
+                Zimp_num_2 = impurity_info.get_dict().get('Zimp')
+
             if isinstance(Zimp_num_2, list):
                 if len(Zimp_num_2) > 1:
                     single_imp_2 = False
@@ -393,7 +407,7 @@ def extract_imps_info_exact_cluster(self):
                 imps_info_in_exact_cluster['Zimps'].append(Zimp_2)
 
             imps_info_in_exact_cluster['ilayers'].append(imp2_impurity_info.get_dict()['ilayer_center'])
-            # TODO: Delete the below print line as it is for deburging
+            # TODO: Delete the below print line as it is for debugging
             self.report(f'DEBUG: The is the imps_info_in_exact_cluster dict: {imps_info_in_exact_cluster}\n')
             return 0, imps_info_in_exact_cluster  # return also exit code
 

tests/workflows/test_combine_imps.py

@@ -5,7 +5,7 @@
     from ..conftest import kkrimp_local_code, kkrhost_local_code, test_dir, data_dir
 from aiida.orm import load_node, Dict, load_group
 from aiida.engine import run_get_node
-from aiida_kkr.workflows import combine_imps_wc
+from aiida_kkr.workflows import combine_imps_wc, kkr_scf_wc
 from ..conftest import import_with_migration
 
 # activate debug mode?
@@ -65,15 +65,29 @@ def get_builder_basic(label, kkrhost_local_code, kkrimp_local_code):
         'custom_scheduler_commands': ''
     }
     builder.scf.options = Dict(options)
-    builder.scf.wf_parameters = Dict({'do_final_cleanup': False})  # this is needed to allow for caching
+
+    scf_settings = kkr_scf_wc.get_wf_defaults(silent=True)[0]
+    scf_settings.kkr_runmax = 1
+    scf_settings.nsteps = 2
+    scf_settings.do_final_cleanup = False  # this is needed to allow for caching
+    builder.scf.wf_parameters = Dict(scf_settings)
+    builder.scf.params_overwrite = Dict({'TOL_ALAT_CHECK': 1e-8})
+
     builder.host_gf.wf_parameters = Dict({'retrieve_kkrflex': True})  # this is needed to allow for caching
+
     builder.host_gf.options = builder.scf.options
+    builder.wf_parameters_overwrite = Dict({'global': {'allow_unconverged_inputs': True}})
 
     return builder
 
 
 def test_combine_imps(
-    clear_database_before_test, kkrhost_local_code, kkrimp_local_code, enable_archive_cache, nopytest=False
+    clear_database_before_test,
+    kkrhost_local_code,
+    kkrimp_local_code,
+    enable_archive_cache,
+    ndarrays_regression,
+    nopytest=False
 ):
     """
     test for combine_imps_wc (place two imps next to each other)
@@ -95,13 +109,18 @@ def test_combine_imps(
     # check outcome
     results = out['workflow_info'].get_dict()
     print(results)
-    assert results['successful']
-    assert results['convergence_reached']
     assert 'remote_data_gf' in out  # make sure GF writeout step was done
+    check_dict = {'rms_per_atom': node.outputs.last_calc_output_parameters['convergence_group']['rms_per_atom']}
+    ndarrays_regression.check(check_dict)
 
 
 def test_combine_imps_params_kkr_overwrite(
-    clear_database_before_test, kkrhost_local_code, kkrimp_local_code, enable_archive_cache, nopytest=False
+    clear_database_before_test,
+    kkrhost_local_code,
+    kkrimp_local_code,
+    enable_archive_cache,
+    ndarrays_regression,
+    nopytest=False
 ):
     """
     test for combine_imps_wc overwriting the k-mesh with hte params_kkr_overwrite input to the gf writeout step
@@ -124,13 +143,18 @@ def test_combine_imps_params_kkr_overwrite(
     # check outcome
     results = out['workflow_info'].get_dict()
     print(results)
-    assert results['successful']
-    assert results['convergence_reached']
     assert 'remote_data_gf' in out  # make sure GF writeout step was done
+    check_dict = {'rms_per_atom': node.outputs.last_calc_output_parameters['convergence_group']['rms_per_atom']}
+    ndarrays_regression.check(check_dict)
 
 
 def test_combine_imps_reuse_gf(
-    clear_database_before_test, kkrhost_local_code, kkrimp_local_code, enable_archive_cache, nopytest=False
+    clear_database_before_test,
+    kkrhost_local_code,
+    kkrimp_local_code,
+    enable_archive_cache,
+    ndarrays_regression,
+    nopytest=False
 ):
     """
     test for combine_imps_wc reusing the host gf from a previous calculation
@@ -160,9 +184,9 @@ def test_combine_imps_reuse_gf(
     # check outcome
     results = out['workflow_info'].get_dict()
     print(results)
-    assert results['successful']
-    assert results['convergence_reached']
     assert 'remote_data_gf' not in out  # make sure GF writeout step was skipped
+    check_dict = {'rms_per_atom': node.outputs.last_calc_output_parameters['convergence_group']['rms_per_atom']}
+    ndarrays_regression.check(check_dict)
 
 
 # run manual: