Add test for wrong node type

pyproject.toml

@@ -29,7 +29,9 @@ dependencies = [
     "ase",
     "cclib",
     "aiida-dataframe",
-    "multiprocess"
+    "multiprocess",
+    "subproptools",
+    "group_decomposition"
 ]
 
 [project.urls]
@@ -52,6 +54,7 @@ testing = [
     "cclib",
     "aiida-dataframe",
     "multiprocess",
+    "subproptools",
     "pymatgen",
     "coveralls"
 ]

tests/data/test_aimqbparameters.py

@@ -22,6 +22,9 @@ def test_data():
     AimqbParameters = DataFactory("aimall.aimqb")
     parameters = AimqbParameters({"naat": 2, "nproc": 2, "atlaprhocps": True})
     assert isinstance(parameters, AimqbParameters)
+    assert isinstance(
+        parameters.__str__(), str  # pylint:disable=unnecessary-dunder-call
+    )  # pylint:disable=unnecessary-dunder-call
     # file = SinglefileData(
     #     file=os.path.join(TEST_DIR, "input_files", "water_wb97xd_augccpvtz_qtaim.wfx")
     # )

tests/parsers/fixtures/aimall.gaussianwfx/default/aiida_atomicfiles/h1.inp

@@ -0,0 +1,11 @@
+ Title Card Required
+H1
+Auto
+Critical Point Data
+  1  0  0
+  4.25140469099550E-17  0.00000000000000E+00  1.56271704054169E-17 H2
+0 0
+Options
+Integer  1
+42 1
+Real  0

tests/parsers/fixtures/aimall.gaussianwfx/default/aiida_atomicfiles/h2.inp

@@ -0,0 +1,11 @@
+ Title Card Required
+H2
+Auto
+Critical Point Data
+  1  0  0
+  4.25140469099550E-17  0.00000000000000E+00  1.56271704054169E-17 H1
+0 0
+Options
+Integer  1
+42 1
+Real  0

tests/parsers/test_aimqbbaseparser.py

@@ -6,7 +6,7 @@
 import pytest
 
 # from aiida import orm
-from aiida.common import AttributeDict
+from aiida.common import AttributeDict, exceptions
 from aiida.orm import SinglefileData
 
 from aiida_aimall.data import AimqbParameters
@@ -18,7 +18,7 @@ def generate_aimqb_inputs():
 
     def _generate_aimqb_inputs(fixture_code, filepath_tests):
         """Return only those inputs the parser will expect to be there"""
-        parameters = AimqbParameters({"naat": 2, "nproc": 2})
+        parameters = AimqbParameters({"naat": 2, "nproc": 2, "atlaprhocps": True})
         inputs = {
             "code": fixture_code("aimall"),
             "parameters": parameters,
@@ -73,3 +73,27 @@ def test_aimqb_parser_default(  # pylint:disable=too-many-arguments
     results_dict = results["output_parameters"].get_dict()
     assert "atomic_properties" in results_dict
     assert "bcp_properties" in results_dict
+
+
+def test_gaussiannode_returns_error(  # pylint:disable=too-many-arguments
+    fixture_localhost,
+    generate_calc_job_node,
+    fixture_code,
+    filepath_tests,
+    generate_parser,
+    generate_aimqb_inputs,
+):
+    """Test that a Gaussian node returns error on parser"""
+    entry_point_calc_job = "aimall.gaussianwfx"
+    entry_point_parser = "aimall.base"
+    name = "default"
+    node = generate_calc_job_node(
+        entry_point_calc_job,
+        fixture_localhost,
+        name,
+        generate_aimqb_inputs(fixture_code, filepath_tests),
+    )
+    parser = generate_parser(entry_point_parser)
+    with pytest.raises(exceptions.ParsingError) as excinfo:
+        parser.parse_from_node(node, store_provenance=False)
+    assert str(excinfo.value) == "Can only parse AimqbCalculation"