Add some workchain tests

aiida_aimall/parsers.py

@@ -327,8 +327,8 @@ def parse(self, **kwargs):
             self.logger.error(
                 f"Found files '{files_retrieved}', expected to find '{files_expected}'"
             )
-            # return self.exit_codes.ERROR_MISSING_OUTPUT_FILES
-            return
+            return self.exit_codes.ERROR_MISSING_OUTPUT_FILES
+            # return
 
         # parse output file
         self.logger.info(f"Parsing '{output_filename}'")
@@ -356,7 +356,7 @@ def parse(self, **kwargs):
             )
         self.outputs.output_parameters = Dict(out_dict)
 
-        return  # ExitCode(0)
+        return ExitCode(0)
 
     def _parse_graph_descriptor(self, out_dict):
         """Get atomic, BCP, and VSCC properties of atom 1"""

tests/conftest.py

@@ -8,7 +8,7 @@
 from collections.abc import Mapping
 
 import pytest
-from aiida.orm import SinglefileData, Str
+from aiida.orm import FolderData, SinglefileData, Str
 
 from aiida_aimall.data import AimqbParameters
 
@@ -120,6 +120,28 @@ def _generate_parser(entry_point_name):
     return _generate_parser
 
 
+@pytest.fixture
+def generate_workchain_folderdata():
+    """Generate FolderData of an AIM calculation"""
+
+    def _generate_workchain_folderdata(
+        entry_point_name="base",
+        test_name=None,
+    ):
+        filepath_folder = None
+
+        if test_name is not None:
+            basepath = os.path.dirname(os.path.abspath(__file__))
+            filename = os.path.join(entry_point_name, test_name)
+            filepath_folder = os.path.join(basepath, "workchains", "fixtures", filename)
+        if filepath_folder:
+            retrieved = FolderData()
+            retrieved.base.repository.put_object_from_tree(filepath_folder)
+        return retrieved
+
+    return _generate_workchain_folderdata
+
+
 @pytest.fixture
 def generate_calc_job_node(fixture_localhost):
     """Generate a mock `CalcJobNode` for testing parsers"""
@@ -225,7 +247,6 @@ def _generate_calc_job_node(  # pylint:disable=too-many-arguments
         if filepath_folder:
             retrieved = orm.FolderData()
             retrieved.base.repository.put_object_from_tree(filepath_folder)
-            print(retrieved.list_object_names())
             # Remove files that are supposed to be only present in the retrieved temporary folder
             if retrieve_temporary:
                 for filename in filenames:

tests/parsers/test_aimqbgroupparser.py

@@ -72,3 +72,31 @@ def test_aimqb_parser_group(  # pylint:disable=too-many-arguments
     assert "cc_properties" in results_dict
     assert "graph_descriptor" in results_dict
     assert "group_descriptor" in results_dict
+
+
+def test_group_empty_outfolder_returns_exitcode(  # pylint:disable=too-many-arguments
+    fixture_localhost,
+    generate_calc_job_node,
+    generate_parser,
+    generate_aimqb_group_inputs,
+    fixture_code,
+    filepath_tests,
+):
+    """Test an aimqb calculation"""
+
+    name = "empty"
+    entry_point_calc_job = "aimall.aimqb"
+    entry_point_parser = "aimall.group"
+    node = generate_calc_job_node(
+        entry_point_calc_job,
+        fixture_localhost,
+        name,
+        generate_aimqb_group_inputs(fixture_code, filepath_tests),
+    )
+    parser = generate_parser(entry_point_parser)
+    _, calcfunction = parser.parse_from_node(node, store_provenance=False)
+
+    assert (
+        calcfunction.exit_status
+        == node.process_class.exit_codes.ERROR_MISSING_OUTPUT_FILES.status
+    )

tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.inp

@@ -0,0 +1,14 @@
+ Title Card Required
+H2
+Auto
+Critical Point Data
+  1  0  0
+  3.87827005269859E-19  1.15228936968740E+00 -6.69736533337040E-01 O1
+0 0
+Options
+Integer  4
+42 1
+11 2
+49 1
+52 1
+Real  0