Fix kkrimp parser test

aiida_kkr/parsers/kkrimp.py

@@ -9,7 +9,7 @@
 import os
 from aiida import __version__ as aiida_core_version
 from aiida.orm import Dict, CalcJobNode
-from aiida.common.exceptions import InputValidationError, NotExistent
+from aiida.common.exceptions import InputValidationError, NotExistent, NotExistentAttributeError
 from aiida.parsers.parser import Parser
 from aiida_kkr.calculations.kkrimp import KkrimpCalculation
 from aiida_kkr.tools.context import open_files_in_context
@@ -21,7 +21,7 @@
 __copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.6.1'
+__version__ = '0.6.2'
 __contributors__ = (u'Philipp Rüßmann', u'Raffaele Aliberti')
 
 
@@ -42,7 +42,7 @@ def __init__(self, calc):
 
     # pylint: disable=protected-access
     # pylint: disable=unexpected-keyword-arg
-    def parse(self, debug=False, ignore_nan=True, **kwargs):
+    def parse(self, debug=False, ignore_nan=True, doscalc=None, **kwargs):
         """
         Parse output data folder, store results in database.
 
@@ -67,12 +67,12 @@ def parse(self, debug=False, ignore_nan=True, **kwargs):
         # Get the node of the parent calculation (useful for the imp calculations)
         calc = out_folder.get_incoming(node_class=CalcJobNode).first().node
 
-        # figure out if this is a DOS calculation
-        parent_host_calc = calc.inputs.host_Greenfunction_folder.get_incoming(node_class=CalcJobNode).first().node
-        npol = parent_host_calc.inputs.parameters.get_dict().get(
-            'NPOL', 1
-        )  # This parameter discriminates if it is a DOS calc or not
-        doscalc = (npol == 0)
+        # figure out if this is a DOS calculation (if not specified in the input already)
+        if doscalc is None:
+            parent_host_calc = calc.inputs.host_Greenfunction_folder.get_incoming(node_class=CalcJobNode).first().node
+            # This parameter discriminates if it is a DOS calc or not
+            npol = parent_host_calc.inputs.parameters.get_dict().get('NPOL', 1)
+            doscalc = (npol == 0)
 
         if debug:
             print('doscalc = ', doscalc)

tests/parsers/test_kkrimp_parser.py

@@ -2,7 +2,7 @@
 
 from builtins import object
 import pytest
-from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, aiida_profile
+from aiida import orm
 from ..conftest import import_with_migration
 
 # tests
@@ -12,10 +12,13 @@ def test_parse_kkrimp_calc(aiida_profile):
     """
     simple Cu noSOC, FP, lmax2
     """
-    from aiida.orm import load_node
     from aiida_kkr.parsers.kkrimp import KkrimpParser
-    import_with_migration('files/db_dump_kkrimp_out.tar.gz')
-    kkrimp_calc = load_node('eab8db1b-2cc7-4b85-a524-0df4ff2b7da6')
+    group_pk = import_with_migration('data_dir/kkrimp_full_wc.aiida')
+    kkrimp_calc = [
+        i for i in orm.load_group(group_pk).nodes if i.label == 'KKRimp calculation step 2 (IMIX=0, Zimp: [30.0])'
+    ][0]
+    print(kkrimp_calc, kkrimp_calc.label)
+
     print(kkrimp_calc.outputs.retrieved.list_object_names())
     parser = KkrimpParser(kkrimp_calc)
     out = parser.parse(debug=False)
@@ -29,12 +32,11 @@ def test_parse_kkrimp_calc_complex(aiida_profile):
     """
     complex magnetic impurity with SOC
     """
-    from aiida.orm import load_node
     from aiida_kkr.parsers.kkrimp import KkrimpParser
-    import_with_migration('files/export_kkrimp_calc.tar.gz')
-    kkrimp_calc = load_node('7547303b-69b7-4380-b0c0-7440e6c4f2a1')
+    import_with_migration('files/export_kkrimp_calc.aiida')
+    kkrimp_calc = orm.load_node('b9a2b29a-e250-4992-ae6a-579b733ad1f8')
     parser = KkrimpParser(kkrimp_calc)
-    out = parser.parse(debug=False)
+    out = parser.parse(debug=False, doscalc=False)
     assert out is None
     out_dict = parser.outputs.output_parameters.get_dict()
     assert out_dict['parser_errors'] == []