Add testing for TMM data

tests/test_parser.py

@@ -156,3 +156,97 @@ def test_single_point_La2CuO4(parser):
     assert output.electronic_band_structures[0].value[123, 0].to(
         'eV'
     ).magnitude == approx(12.870674)
+
+
+def test_minimal_Pt_Vikrant(parser):
+    archive = EntryArchive()
+    parser.parse(
+        os.path.join('tests', 'data', 'minimal_Pt_Vikrant', 'wannier90.wout'),
+        archive,
+        logger,
+    )
+    simulation = archive.data
+
+    # Program
+    assert simulation.program.name == 'Wannier90'
+    assert simulation.program.version == '3.1.0'
+
+    # ModelSystem
+    assert len(simulation.model_system) == 1
+    model_system = simulation.model_system[0]
+    assert model_system.is_representative
+    #   Cell
+    assert len(model_system.cell) == 1
+    atomic_cell = model_system.cell[0]
+    assert np.isclose(
+        atomic_cell.positions.to('angstrom').magnitude,
+        np.array(
+            [
+                [0.0, 0.0, 0.0],
+                [0.0, 1.972, 1.972],
+                [1.972, 0.0, 1.972],
+                [1.972, 1.972, 0.0],
+            ]
+        ),
+    ).all()
+    assert np.isclose(
+        atomic_cell.lattice_vectors.to('angstrom').magnitude,
+        np.array([[3.944, 0.0, 0.0], [0.0, 3.944, 0.0], [0.0, 0.0, 3.944]]),
+    ).all()
+    assert atomic_cell.periodic_boundary_conditions == [True, True, True]
+    #       AtomsState
+    assert len(atomic_cell.atoms_state) == 4
+    for index, symbol in enumerate(['Pt', 'Pt', 'Pt', 'Pt']):
+        assert atomic_cell.atoms_state[index].chemical_symbol == symbol
+    #   SubSystems
+    assert len(model_system.model_system) == 4
+    for i, subsystem in enumerate(model_system.model_system):
+        assert subsystem.type == 'active_atom'
+        assert subsystem.branch_label == 'Pt'
+        assert (subsystem.atom_indices == [i]).all()
+
+    # ModelMethod
+    assert len(simulation.model_method) == 1
+    assert simulation.model_method[0].m_def.name == 'Wannier'
+    wannier = simulation.model_method[0]
+    assert wannier.is_maximally_localized
+    assert wannier.n_orbitals == 36
+    assert wannier.n_bloch_bands == 240
+    assert np.isclose(wannier.energy_window_inner.magnitude, [8.80301, 11.80301]).all()
+    assert np.isclose(wannier.energy_window_outer.magnitude, [0.32315, 36.58885]).all()
+    #   NumericalSettings
+    assert len(wannier.numerical_settings) == 1
+    assert wannier.numerical_settings[0].m_def.name == 'KSpace'
+    k_space = wannier.numerical_settings[0]
+    #       KMesh
+    assert len(k_space.k_mesh) == 1
+    assert k_space.k_mesh[0].n_points == 512
+    assert np.isclose(k_space.k_mesh[0].grid, [8, 8, 8]).all()
+    #       KLinePath
+    assert not k_space.m_xpath('k_line_path')
+
+    # Outputs
+    assert len(simulation.outputs) == 1
+    output = simulation.outputs[0]
+    assert output.model_system_ref == model_system
+    assert output.model_method_ref == wannier
+    #   Properties
+    for property_name in ['crystal_field_splittings', 'hopping_matrices']:
+        assert output.m_xpath(property_name, dict=False) is not None
+        assert len(output.m_xpath(property_name, dict=False)) == 1
+    #       CrystalFieldSplitting
+    assert output.crystal_field_splittings[0].value[0].to('eV').magnitude == approx(
+        11.966103
+    )
+    #       HoppingMatrix
+    assert len(output.hopping_matrices[0].variables) == 1
+    assert output.hopping_matrices[0].variables[0].m_def.name == 'WignerSeitz'
+    assert output.hopping_matrices[0].variables[0].n_points == 729
+    assert output.hopping_matrices[0].value.shape == (729, 36, 36)
+    assert output.hopping_matrices[0].value[4, 0, 0].to('eV').magnitude == approx(
+        0.000224 + 0j
+    )
+    #       ElectronicDOS
+    assert not output.m_xpath('electronic_dos')
+    #       ElectronicBandStructure
+    assert not output.m_xpath('electronic_band_structures')