From e14d3e2b133114f2d591fdfe2f04fe8ce3417ea8 Mon Sep 17 00:00:00 2001
From: JosePizarro3 <jose.pizarro@physik.hu-berlin.de>
Date: Wed, 18 Sep 2024 10:48:28 +0200
Subject: [PATCH] Add testing for BeyondDFT workflow

---
 .../workflow/base_workflows.py                |  7 ++
 tests/workflow/test_base_workflows.py         | 87 ++++++++++++++++++-
 2 files changed, 90 insertions(+), 4 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/workflow/base_workflows.py b/src/nomad_simulations/schema_packages/workflow/base_workflows.py
index 31e438ee..b52f2efa 100644
--- a/src/nomad_simulations/schema_packages/workflow/base_workflows.py
+++ b/src/nomad_simulations/schema_packages/workflow/base_workflows.py
@@ -138,8 +138,15 @@ def resolve_all_outputs(self) -> list[Outputs]:
         Returns:
             list[Outputs]: A list of all the `Outputs` sections from the `tasks`.
         """
+        # Initial check
+        if not self.tasks:
+            return []
+
+        # Populate the list of outputs from the last element in `tasks`
         all_outputs = []
         for task in self.tasks:
+            if not task.outputs:
+                continue
             all_outputs.append(task.outputs[-1])
         return all_outputs
 
diff --git a/tests/workflow/test_base_workflows.py b/tests/workflow/test_base_workflows.py
index ee50f0f6..df7494e2 100644
--- a/tests/workflow/test_base_workflows.py
+++ b/tests/workflow/test_base_workflows.py
@@ -20,14 +20,14 @@
 
 import pytest
 from nomad.datamodel import EntryArchive
-from nomad.datamodel.metainfo.workflow import Link, Task, Workflow
+from nomad.datamodel.metainfo.workflow import Link, Task
 
 from nomad_simulations.schema_packages.model_method import BaseModelMethod, 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 (
+    BeyondDFT,
     BeyondDFTMethod,
-    BeyondDFTWorkflow,
     SimulationWorkflow,
 )
 
@@ -211,5 +211,84 @@ def test_resolve_beyonddft_method_ref(
 
 
 class TestBeyondDFT:
-    def test_resolve_all_outputs(self):
-        assert True
+    @pytest.mark.parametrize(
+        'tasks, result',
+        [
+            # no task
+            (None, []),
+            # empty task
+            ([Task()], []),
+            # task only contains inputs
+            (
+                [Task(inputs=[Link(name='Input Model System', section=ModelSystem())])],
+                [],
+            ),
+            # one task with one output
+            (
+                [Task(outputs=[Link(name='Output Data 1', section=Outputs())])],
+                [Link(name='Output Data 1', section=Outputs())],
+            ),
+            # one task with multiple outputs (only last is resolved)
+            (
+                [
+                    Task(
+                        outputs=[
+                            Link(name='Output Data 1', section=Outputs()),
+                            Link(name='Output Data 2', section=Outputs()),
+                        ]
+                    )
+                ],
+                [Link(name='Output Data 2', section=Outputs())],
+            ),
+            # multiple task with one output each
+            (
+                [
+                    Task(
+                        outputs=[Link(name='Task 1:Output Data 1', section=Outputs())]
+                    ),
+                    Task(
+                        outputs=[Link(name='Task 2:Output Data 1', section=Outputs())]
+                    ),
+                ],
+                [
+                    Link(name='Task 1:Output Data 1', section=Outputs()),
+                    Link(name='Task 2:Output Data 1', section=Outputs()),
+                ],
+            ),
+            # multiple task with two outputs each (only last is resolved)
+            (
+                [
+                    Task(
+                        outputs=[
+                            Link(name='Task 1:Output Data 1', section=Outputs()),
+                            Link(name='Task 1:Output Data 2', section=Outputs()),
+                        ]
+                    ),
+                    Task(
+                        outputs=[
+                            Link(name='Task 2:Output Data 1', section=Outputs()),
+                            Link(name='Task 2:Output Data 2', section=Outputs()),
+                        ]
+                    ),
+                ],
+                [
+                    Link(name='Task 1:Output Data 2', section=Outputs()),
+                    Link(name='Task 2:Output Data 2', section=Outputs()),
+                ],
+            ),
+        ],
+    )
+    def test_resolve_all_outputs(
+        self, tasks: Optional[list[Task]], result: list[Outputs]
+    ):
+        """
+        Test the `resolve_all_outputs` method of the `BeyondDFT` section.
+        """
+        workflow = BeyondDFT()
+        if tasks is not None:
+            workflow.tasks = tasks
+        if result is not None:
+            for i, output in enumerate(workflow.resolve_all_outputs()):
+                assert output.name == result[i].name
+        else:
+            assert workflow.resolve_all_outputs() == result