Added testing for SimulationWorkflow

tests/test_workflow.py

@@ -0,0 +1,103 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+from typing import Optional
+
+import pytest
+from nomad.datamodel import EntryArchive
+from nomad.datamodel.metainfo.workflow import Link, Task, Workflow
+
+from nomad_simulations.schema_packages.model_method import ModelMethod
+from nomad_simulations.schema_packages.model_system import ModelSystem
+from nomad_simulations.schema_packages.outputs import Outputs
+from nomad_simulations.schema_packages.workflow import (
+    BeyondDFTMethod,
+    BeyondDFTWorkflow,
+    SimulationWorkflow,
+)
+
+from . import logger
+from .conftest import generate_simulation
+
+
+class TestSimulationWorkflow:
+    @pytest.mark.parametrize(
+        'model_system, model_method, outputs, workflow_inputs, workflow_outputs',
+        [
+            # empty sections in archive.data
+            (None, None, None, [], []),
+            # only one section in archive.data
+            (ModelSystem(), None, None, [], []),
+            # another section in archive.data
+            (None, ModelMethod(), None, [], []),
+            # only two sections in archive.data
+            (ModelSystem(), ModelMethod(), None, [], []),
+            # all sections in archive.data
+            (
+                ModelSystem(),
+                ModelMethod(),
+                Outputs(),
+                [Link(name='Input Model System', section=ModelSystem())],
+                [Link(name='Output Data', section=Outputs())],
+            ),
+        ],
+    )
+    def test_resolve_inputs_outputs(
+        self,
+        model_system: Optional[ModelSystem],
+        model_method: Optional[ModelMethod],
+        outputs: Optional[Outputs],
+        workflow_inputs: list[Link],
+        workflow_outputs: list[Link],
+    ):
+        archive = EntryArchive()
+        simulation = generate_simulation(
+            model_system=model_system, model_method=model_method, outputs=outputs
+        )
+        archive.data = simulation
+        workflow = SimulationWorkflow()
+        archive.workflow2 = workflow
+
+        workflow.resolve_inputs_outputs(archive=archive, logger=logger)
+        if not workflow_inputs:
+            assert workflow.inputs == workflow_inputs
+        else:
+            assert len(workflow.inputs) == 1
+            assert workflow.inputs[0].name == workflow_inputs[0].name
+            # ! direct comparison of section does not work (probably different m_parent)
+            # assert workflow.inputs[0].section == workflow_inputs[0].section
+        if not workflow_outputs:
+            assert workflow.outputs == workflow_outputs
+        else:
+            assert len(workflow.outputs) == 1
+            assert workflow.outputs[0].name == workflow_outputs[0].name
+            # ! direct comparison of section does not work (probably different m_parent)
+            # assert workflow.outputs[0].section == workflow_outputs[0].section
+
+    def test_normalize(self):
+        assert True
+
+
+class TestBeyondDFTMethod:
+    def test_resolve_beyonddft_method_ref(self):
+        assert True
+
+
+class TestBeyondDFT:
+    def test_resolve_all_outputs(self):
+        assert True