Add numerical values to test

tests/conftest.py

@@ -48,6 +48,12 @@ def _generate_structure(structure_id='silicon'):
             structure = StructureData(cell=cell)
             structure.append_atom(position=(0., 0., 0.), symbols='Si', name='Si')
             structure.append_atom(position=(param / 4., param / 4., param / 4.), symbols='Si', name='Si')
+        elif structure_id == 'silicon_perturbed':
+            param = 5.43
+            cell = [[param / 2., param / 2., 0], [param / 2., 0, param / 2.], [0, param / 2., param / 2.]]
+            structure = StructureData(cell=cell)
+            structure.append_atom(position=(0.05, 0., 0.), symbols='Si', name='Si')
+            structure.append_atom(position=(param / 4., param / 4., param / 4.), symbols='Si', name='Si')
         elif structure_id == 'water':
             structure = StructureData(cell=[[5.29177209, 0., 0.], [0., 5.29177209, 0.], [0., 0., 5.29177209]])
             structure.append_atom(position=[12.73464656, 16.7741411, 24.35076238], symbols='H', name='H')

tests/test_workflows.py

@@ -4,10 +4,11 @@ def test_silicon_workflow(get_dftk_code, generate_structure, generate_kpoints_me
     """
     from aiida import orm
     from aiida_dftk.workflows.base import DftkBaseWorkChain
+    from numpy.testing import assert_allclose
 
     builder = DftkBaseWorkChain.get_builder()
     builder.dftk.code = get_dftk_code()
-    builder.dftk.structure = generate_structure("silicon")
+    builder.dftk.structure = generate_structure("silicon_perturbed")
     builder.kpoints = generate_kpoints_mesh(3)
 
     builder.dftk.pseudos.Si = load_psp("Si")
@@ -47,6 +48,21 @@ def test_silicon_workflow(get_dftk_code, generate_structure, generate_kpoints_me
 
     result = submit_and_await_success(builder, timeout=300)
 
-    assert result.outputs.output_parameters.get_dict()["converged"]
-    assert result.outputs.output_forces.get_array().shape == (2, 3)
-    assert result.outputs.output_stresses.get_array().shape == (3, 3)
+    output_parameters = result.outputs.output_parameters.get_dict()
+    assert output_parameters["converged"]
+
+    # Compare against values from running the test in the past, just to make sure they don't change unexpectedly.
+    _REFERENCE_ENERGY = -8.4379856175524
+    _REFERENCE_FORCES = [
+        [-1.44715423e-02, -4.32340280e-13, -4.32937222e-13],
+        [ 1.44678314e-02,  2.36668451e-13,  2.35940027e-13],
+    ]
+    _REFERENCE_STRESSES = [
+        [-1.23236770e-04,  0.00000000e+00,  0.00000000e+00],
+        [ 0.00000000e+00, -1.28905279e-04, -6.65119701e-05],
+        [ 0.00000000e+00, -6.65119701e-05, -1.28905279e-04],
+    ]
+
+    assert_allclose(output_parameters["energies"]["total"], _REFERENCE_ENERGY, rtol=1e-2)
+    assert_allclose(result.outputs.output_forces.get_array(), _REFERENCE_FORCES, rtol=1e-2)
+    assert_allclose(result.outputs.output_stresses.get_array(), _REFERENCE_STRESSES, rtol=1e-2)