Update tests

tests/configuration/test_advanced.py

@@ -1,217 +1,208 @@
 import pytest
 
-from aiidalab_qe.app.main import App
+from aiidalab_qe.app.configuration.advanced.advanced import AdvancedSettings
+from aiidalab_qe.app.configuration.advanced.model import AdvancedModel
 
 
 def test_advanced_default():
     """Test default behavior of advanced setting."""
-    app = App(qe_auto_setup=False)
-    model = app.config_model
+    model = AdvancedModel()
+    _ = AdvancedSettings(model=model)
 
     # Test override functionality in advanced settings
-    model.advanced.override = True
-    model.workchain.protocol = "fast"
-    model.advanced.smearing.type = "methfessel-paxton"
-    model.advanced.smearing.degauss = 0.03
-    model.advanced.kpoints_distance = 0.22
+    model.override = True
+    model.protocol = "fast"
+    model.smearing.type = "methfessel-paxton"
+    model.smearing.degauss = 0.03
+    model.kpoints_distance = 0.22
 
-    # Reset values to default after removing override
-    model.advanced.override = False
+    # Reset values to default w.r.t protocol
+    model.override = False
 
-    assert model.advanced.smearing.type == "cold"
-    assert model.advanced.smearing.degauss == 0.01
-    assert model.advanced.kpoints_distance == 0.5
+    assert model.smearing.type == "cold"
+    assert model.smearing.degauss == 0.01
+    assert model.kpoints_distance == 0.5
 
 
 def test_advanced_smearing_settings():
     """Test Smearing Settings."""
-    app = App(qe_auto_setup=False)
-    model = app.config_model
-    advanced = app.configure_step.advanced_settings
-    advanced.smearing.render()
+    from aiidalab_qe.app.configuration.advanced.smearing import SmearingSettings
+
+    model = AdvancedModel()
+    smearing = SmearingSettings(model=model)
+    smearing.render()
 
     # Test widget disable state on override
-    assert advanced.smearing.degauss.disabled is True
-    assert advanced.smearing.smearing.disabled is True
+    assert smearing.degauss.disabled is True
+    assert smearing.smearing.disabled is True
 
-    model.advanced.override = True
+    model.override = True
 
-    assert advanced.smearing.degauss.disabled is False
-    assert advanced.smearing.smearing.disabled is False
+    assert smearing.degauss.disabled is False
+    assert smearing.smearing.disabled is False
 
-    assert model.advanced.smearing.type == "cold"
-    assert model.advanced.smearing.degauss == 0.01
+    assert model.smearing.type == "cold"
+    assert model.smearing.degauss == 0.01
 
     # Test protocol-dependent smearing change
-    model.workchain.protocol = "fast"
+    model.protocol = "fast"
 
-    assert model.advanced.smearing.type == "cold"
-    assert model.advanced.smearing.degauss == 0.01
+    assert model.smearing.type == "cold"
+    assert model.smearing.degauss == 0.01
 
     # Check reset
-    model.advanced.smearing.type = "gaussian"
-    model.advanced.smearing.degauss = 0.05
-    model.advanced.smearing.reset()
+    model.smearing.type = "gaussian"
+    model.smearing.degauss = 0.05
+    model.smearing.reset()
 
-    assert model.workchain.protocol == "fast"  # reset does not apply to protocol
-    assert model.advanced.smearing.type == "cold"
-    assert model.advanced.smearing.degauss == 0.01
+    assert model.protocol == "fast"  # reset does not apply to protocol
+    assert model.smearing.type == "cold"
+    assert model.smearing.degauss == 0.01
 
 
 def test_advanced_kpoints_settings():
-    """Test kpoint setting of advanced setting widget."""
-    app = App(qe_auto_setup=False)
-    model = app.config_model
-    advanced = app.configure_step.advanced_settings
+    """Test kpoints setting of advanced setting widget."""
+    model = AdvancedModel()
+    advanced = AdvancedSettings(model=model)
     advanced.render()
 
     # Check the disable of is bind to override switch
     assert advanced.kpoints_distance.disabled is True
 
-    model.advanced.override = True
+    model.override = True
     assert advanced.kpoints_distance.disabled is False
 
-    assert model.advanced.kpoints_distance == 0.15
+    assert model.kpoints_distance == 0.15
 
-    model.workchain.protocol = "fast"
-    assert model.advanced.kpoints_distance == 0.5
+    model.protocol = "fast"
+    assert model.kpoints_distance == 0.5
 
     # Check reset
-    model.advanced.kpoints_distance = 0.1
-    model.advanced.reset()
+    model.kpoints_distance = 0.1
+    model.reset()
 
-    assert model.workchain.protocol == "fast"  # reset does not apply to protocol
-    assert model.advanced.kpoints_distance == 0.5
+    assert model.protocol == "fast"  # reset does not apply to protocol
+    assert model.kpoints_distance == 0.5
 
 
 @pytest.mark.usefixtures("aiida_profile_clean", "sssp")
 def test_advanced_molecule_settings(generate_structure_data):
     """Test kpoints setting of advanced setting widget."""
-    app = App(qe_auto_setup=False)
-
-    model = app.config_model
-    advanced = app.configure_step.advanced_settings
+    model = AdvancedModel()
+    advanced = AdvancedSettings(model=model)
     advanced.render()
 
-    # Check the disable of is bind to override switch
-    assert advanced.kpoints_distance.disabled is True
-
-    model.advanced.override = True
+    model.override = True
     assert advanced.kpoints_distance.disabled is False
 
     # Create molecule
     structure = generate_structure_data(name="H2O", pbc=(False, False, False))
-    # Assign the molecule
     model.input_structure = structure
 
     # Check override can not modify the kpoints_distance
     assert advanced.kpoints_distance.disabled is True
-    model.advanced.override = True
+    model.override = True
     assert advanced.kpoints_distance.disabled is True
 
     # Confirm the value of kpoints_distance is fixed
-    assert model.advanced.kpoints_distance == 100.0
+    assert model.kpoints_distance == 100.0
 
-    model.workchain.protocol = "fast"
-    assert model.advanced.kpoints_distance == 100.0
+    model.protocol = "fast"
+    assert model.kpoints_distance == 100.0
 
     # Check that reset is done w.r.t the molecule structure
-    model.advanced.reset()
-    assert model.workchain.protocol == "fast"  # reset does not apply to protocol
-    assert model.advanced.kpoints_distance == 100
+    model.reset()
+    assert model.protocol == "fast"  # reset does not apply to protocol
+    assert model.kpoints_distance == 100
 
 
 def test_advanced_tot_charge_settings():
     """Test TotCharge widget."""
-    app = App(qe_auto_setup=False)
-    model = app.config_model
-    advanced = app.configure_step.advanced_settings
+    model = AdvancedModel()
+    advanced = AdvancedSettings(model=model)
     advanced.render()
 
     # Check the disable of is bind to override switch
     assert advanced.total_charge.disabled is True
 
-    model.advanced.override = True
+    model.override = True
     assert advanced.total_charge.disabled is False
 
-    assert model.advanced.total_charge == 0.0
+    assert model.total_charge == 0.0
 
     # Check reset
-    model.advanced.total_charge = 1.0
-    model.advanced.reset()
+    model.total_charge = 1.0
+    model.reset()
 
-    assert model.advanced.total_charge == 0.0
+    assert model.total_charge == 0.0
 
 
 @pytest.mark.usefixtures("aiida_profile_clean", "sssp")
 def test_advanced_kpoints_mesh(generate_structure_data):
     """Test Mesh Grid HTML widget."""
-    app = App(qe_auto_setup=False)
-    model = app.config_model
+    model = AdvancedModel()
+    _ = AdvancedSettings(model=model)
 
     structure = generate_structure_data(name="silicon")
     model.input_structure = structure
 
-    model.advanced.override = True
-    assert model.advanced.mesh_grid == "Mesh [14, 14, 14]"
+    model.override = True
+    assert model.mesh_grid == "Mesh [14, 14, 14]"
 
     # change protocol
-    model.workchain.protocol = "fast"
-    assert model.advanced.mesh_grid == "Mesh [5, 5, 5]"
+    model.protocol = "fast"
+    assert model.mesh_grid == "Mesh [5, 5, 5]"
 
 
 @pytest.mark.usefixtures("aiida_profile_clean", "sssp")
 def test_advanced_hubbard_settings(generate_structure_data):
     """Test Hubbard widget."""
-    app = App(qe_auto_setup=False)
+    from aiidalab_qe.app.configuration.advanced.hubbard import HubbardSettings
 
-    model = app.config_model
-    hubbard_model = model.advanced.hubbard
+    model = AdvancedModel()
+    hubbard = HubbardSettings(model=model)
+    hubbard.render()
 
     structure = generate_structure_data(name="LiCoO2")
     model.input_structure = structure
 
     # Activate Hubbard U widget
-    hubbard_model.is_active = True
-    assert hubbard_model.orbital_labels == ["Co - 3d", "O - 2p", "Li - 2s"]
-
-    # Render the settings widget to allow for widget testing
-    hubbard = app.configure_step.advanced_settings.hubbard
-    hubbard.render()
+    model.hubbard.is_active = True
+    assert model.hubbard.orbital_labels == ["Co - 3d", "O - 2p", "Li - 2s"]
 
     # Change the Hubbard U parameters for Co, O, and Li
     hubbard_parameters = hubbard.hubbard_widget.children[1:]  # type: ignore
     hubbard_parameters[0].value = 1  # Co - 3d
     hubbard_parameters[1].value = 2  # O - 2p
     hubbard_parameters[2].value = 3  # Li - 2s
 
-    assert hubbard_model.parameters == {
+    assert model.hubbard.parameters == {
         "Co - 3d": 1.0,
         "O - 2p": 2.0,
         "Li - 2s": 3.0,
     }
 
     # The widget hierarchy for eigenvalues:
-    # - w.hubbard_widget.eigen_values_widget.children[0]: List of eigenvalues for Co
-    # - w.hubbard_widget.eigen_values_widget.children[0].children[1]: Widgets for up and down spin
-    # - w.hubbard_widget.eigen_values_widget.children[0].children[1].children[0]: Widget for up spin
-    # - w.hubbard_widget.eigen_values_widget.children[0].children[1].children[0].children[1]: Widget for eigenvalue 1 (3d range: 1 to 5)
+    # - hubbard.eigenvalues_widget.children[0]: List of eigenvalues for Co
+    # - hubbard.eigenvalues_widget.children[0].children[1]: Widgets for up and down spin
+    # - hubbard.eigenvalues_widget.children[0].children[1].children[0]: Widget for up spin
+    # - hubbard.eigenvalues_widget.children[0].children[1].children[0].children[1]: Widget for eigenvalue 1 (3d range: 1 to 5)
 
     # Check eigenvalues are empty
-    # assert hubbard_model.eigenvalues == []  # TODO should they be?
+    # assert model.hubbard.eigenvalues == []  # TODO should they be?
 
     # Check there is only eigenvalues for Co (Transition metal)
-    hubbard_model.has_eigenvalues = True
-    assert len(hubbard_model.applicable_elements) == 1
-    assert len(hubbard_model.eigenvalues) == 1
+    model.hubbard.has_eigenvalues = True
+    assert len(model.hubbard.applicable_elements) == 1
+    assert len(model.hubbard.eigenvalues) == 1
 
     Co_eigenvalues = hubbard.eigenvalues_widget.children[0].children[1]  # type: ignore
     Co_spin_down_row = Co_eigenvalues.children[1]
     Co_spin_down_row.children[1].value = "1"
     Co_spin_down_row.children[3].value = "1"
     Co_spin_down_row.children[5].value = "1"
 
-    assert hubbard_model.get_active_eigenvalues() == [
+    assert model.hubbard.get_active_eigenvalues() == [
         [1, 1, "Co", 1],
         [3, 1, "Co", 1],
         [5, 1, "Co", 1],

tests/conftest.py

@@ -362,9 +362,7 @@ def _workchain_settings_generator(**kwargs):
 @pytest.fixture()
 def smearing_settings_generator():
     """Return a function that generates a smearing settings dictionary."""
-    from aiidalab_qe.app.configuration.advanced.smearing.smearing import (
-        SmearingSettings,
-    )
+    from aiidalab_qe.app.configuration.advanced.smearing import SmearingSettings
 
     def _smearing_settings_generator(**kwargs):
         model = ConfigurationModel()
@@ -389,6 +387,7 @@ def app(pw_code, dos_code, projwfc_code, projwfc_bands_code):
     # installation, we need to mock set the installation status to `True` to
     # avoid the blocker message pop up in the submission step.
     app.submit_step.sssp_installation.installed = True
+    app.submit_step.qe_setup.installed = True
 
     # set up codes
     app.submit_model.get_code("pdos", "dos").activate()
@@ -451,25 +450,28 @@ def _submit_app_generator(
             }
         }
         app.config_model.set_model_state(parameters)
+
         # Advanced settings
-        app.config_model.advanced.override = True
-        app.config_model.advanced.total_charge = tot_charge
-        app.config_model.advanced.van_der_waals = vdw_corr
-        app.config_model.advanced.kpoints_distance = kpoints_distance
-        app.config_model.advanced.electron_maxstep = electron_maxstep
+        advanced_model = app.config_model.get_model("advanced")
+
+        advanced_model.override = True
+        advanced_model.total_charge = tot_charge
+        advanced_model.van_der_waals = vdw_corr
+        advanced_model.kpoints_distance = kpoints_distance
+        advanced_model.electron_maxstep = electron_maxstep
         if isinstance(initial_magnetic_moments, (int, float)):
             initial_magnetic_moments = [initial_magnetic_moments]
-        app.config_model.advanced.magnetization.moments = dict(
+        advanced_model.magnetization.moments = dict(
             zip(
                 app.config_model.input_structure.get_kind_names(),
                 initial_magnetic_moments,
             )
         )
         # mimic the behavior of the smearing widget set up
-        app.config_model.advanced.smearing.type = smearing
-        app.config_model.advanced.smearing.degauss = degauss
+        advanced_model.smearing.type = smearing
+        advanced_model.smearing.degauss = degauss
         app.configure_step.confirm()
-        #
+
         app.submit_model.input_structure = generate_structure_data()
         app.submit_model.code_widgets["pw"].num_cpus.value = 2
 
@@ -746,20 +748,23 @@ def _generate_qeapp_workchain(
         structure = app.struct_model.structure  # type: ignore
 
         # step 2 configure
-        app.config_model.workchain.relax_type = relax_type
+        workchain_model = app.config_model.get_model("workchain")
+        advanced_model = app.config_model.get_model("advanced")
+
+        app.config_model.relax_type = relax_type
 
         # In order to prepare complete inputs, I set all the properties to true
         # this can be overridden later
         app.config_model.get_model("bands").include = run_bands
         app.config_model.get_model("pdos").include = run_pdos
 
-        app.config_model.workchain.protocol = "fast"
-        app.config_model.workchain.spin_type = spin_type
-        app.config_model.workchain.electronic_type = electronic_type
+        workchain_model.protocol = "fast"
+        workchain_model.spin_type = spin_type
+        workchain_model.electronic_type = electronic_type
 
         if spin_type == "collinear":
-            app.config_model.advanced.override = True
-            magnetization = app.config_model.advanced.magnetization
+            advanced_model.override = True
+            magnetization = advanced_model.magnetization
             if electronic_type == "insulator":
                 magnetization.total = tot_magnetization
             elif magnetization_type == "starting_magnetization":