Reset GUI

src/aiidalab_qe/app/configuration/__init__.py

@@ -10,7 +10,6 @@
 from aiida import orm
 from aiidalab_widgets_base import WizardAppWidgetStep
 
-from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
 
 from .advanced import AdvancedSettings
@@ -27,7 +26,6 @@ class ConfigureQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep):
 
     def __init__(self, **kwargs):
         self.workchain_settings = WorkChainSettings()
-        self.workchain_settings.relax_type.observe(self._update_state, "value")
         self.advanced_settings = AdvancedSettings()
 
         ipw.dlink(
@@ -141,7 +139,7 @@ def _update_state(self, _=None):
         else:
             self.confirm_button.disabled = True
             self.state = self.State.INIT
-            self.set_configuration_parameters(DEFAULT_PARAMETERS)
+            self.reset()
 
     def confirm(self, _=None):
         self.configuration_parameters = self.get_configuration_parameters()
@@ -153,8 +151,11 @@ def _default_state(self):
         return self.State.INIT
 
     def reset(self):
+        """Reset the widgets in all settings to their initial states."""
         with self.hold_trait_notifications():
-            self.set_configuration_parameters(DEFAULT_PARAMETERS)
+            self.input_structure = None
+            for _, settings in self.settings.items():
+                settings.reset()
 
     def _update_panel(self, _=None):
         """Dynamic add/remove the panel based on the selected properties."""

src/aiidalab_qe/app/configuration/advanced.py

@@ -47,7 +47,9 @@ class AdvancedSettings(Panel):
     value = tl.Dict()
 
     def __init__(self, default_protocol=None, **kwargs):
-        self._default_protocol = default_protocol or DEFAULT_PARAMETERS["protocol"]
+        self._default_protocol = (
+            default_protocol or DEFAULT_PARAMETERS["workchain"]["protocol"]
+        )
 
         # clean-up workchain settings
         self.clean_workdir = ipw.Checkbox(
@@ -291,11 +293,19 @@ def reset(self):
         with self.hold_trait_notifications():
             # Reset protocol dependent settings
             self._update_settings_from_protocol(self.protocol)
+            self.pseudo_family_selector.set_from_pseudo_family(
+                DEFAULT_PARAMETERS["advanced"]["pseudo_family"]
+            )
             # reset total charge
-            self.total_charge.value = DEFAULT_PARAMETERS["tot_charge"]
-
+            self.total_charge.value = DEFAULT_PARAMETERS["advanced"]["tot_charge"]
             # reset the override checkbox
             self.override.value = False
+            self.smearing.reset()
+            # reset the pseudo setter
+            self.pseudo_setter.structure = None
+            self.pseudo_setter._reset()
+            # reset the magnetization
+            self.magnetization.reset()
 
     def _display_mesh(self, _=None):
         if self.input_structure is None:
@@ -357,9 +367,11 @@ def _disabled_changed(self, _):
 
     def reset(self):
         self.disabled = True
-        if hasattr(self.kinds, "children") and self.kinds.children:
-            for i in range(len(self.kinds.children)):
-                self.kinds.children[i].value = 0.0
+        self.kinds = None
+        self.description.value = "Define magnetization: Input structure not confirmed"
+        with self.kinds_widget_out:
+            clear_output()
+            display(self.kinds)
 
     def create_kinds_widget(self):
         if self.input_structure_labels:
@@ -434,7 +446,9 @@ class SmearingSettings(ipw.VBox):
     disabled = tl.Bool()
 
     def __init__(self, default_protocol=None, **kwargs):
-        self._default_protocol = default_protocol or DEFAULT_PARAMETERS["protocol"]
+        self._default_protocol = (
+            default_protocol or DEFAULT_PARAMETERS["workchain"]["protocol"]
+        )
 
         self.smearing = ipw.Dropdown(
             options=["cold", "gaussian", "fermi-dirac", "methfessel-paxton"],
@@ -512,4 +526,4 @@ def reset(self):
 
         with self.hold_trait_notifications():
             self._update_settings_from_protocol(self.protocol)
-            self.disabled = False
+            self.disabled = True

src/aiidalab_qe/app/configuration/pseudos.py

@@ -64,12 +64,12 @@ class PseudoFamilySelector(ipw.VBox):
     disabled = tl.Bool()
 
     value = tl.Unicode(
-        default_value=DEFAULT_PARAMETERS["pseudo_family"],
+        default_value=DEFAULT_PARAMETERS["advanced"]["pseudo_family"],
     )
 
     def __init__(self, **kwargs):
         # Enable manual setting of the pseudopotential family
-        self._default_protocol = DEFAULT_PARAMETERS["protocol"]
+        self._default_protocol = DEFAULT_PARAMETERS["workchain"]["protocol"]
         self.set_pseudo_family_prompt = ipw.HTML("<b>&nbsp;&nbsp;Override&nbsp;</b>")
         self.override_protocol_pseudo_family = ipw.Checkbox(
             description="",
@@ -89,15 +89,17 @@ def __init__(self, **kwargs):
         # Choose the DFT functional
         self.dft_functional = ipw.Dropdown(
             options=["PBE", "PBEsol"],
-            value=DEFAULT_PARAMETERS["pseudo_family"].split("/")[2],
+            value=DEFAULT_PARAMETERS["advanced"]["pseudo_family"].split("/")[2],
             style={"description_width": "initial"},
         )
         self.dft_functional.observe(self.set_value_trait, "value")
         #
-        pseudo_family_type = DEFAULT_PARAMETERS["pseudo_family"].split("/")[0]
+        pseudo_family_type = DEFAULT_PARAMETERS["advanced"]["pseudo_family"].split("/")[
+            0
+        ]
         if pseudo_family_type.upper() == "SSSP":
             pseudo_family_type += (
-                " " + DEFAULT_PARAMETERS["pseudo_family"].split("/")[-1]
+                " " + DEFAULT_PARAMETERS["advanced"]["pseudo_family"].split("/")[-1]
             )
         elif pseudo_family_type.upper() == "PSEUDODOJO":
             pseudo_family_type = "PseudoDojo " + pseudo_family_type.split("_")[-2]
@@ -212,7 +214,10 @@ class PseudoSetter(ipw.VBox):
     ecutwfc = tl.Float()
     ecutrho = tl.Float()
 
-    _pseudo_setter_helper_text = """<div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px">
+    _default_pseudo_setter_helper_text = """<div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px; color: red;">
+            Input structure is not set. Please set the structure first.
+            </div>"""
+    _update_pseudo_setter_helper_text = """<div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px">
         The pseudopotential for each kind of atom in the structure can be set customly.
         The default pseudopotential and cutoffs are get from the pseudo family.
         The cutoffs used for the calculation are the maximum of the default from all pseudopotentials
@@ -236,11 +241,7 @@ def __init__(
         self.ecutwfc = 0
         self.ecutrho = 0
 
-        self.pseudo_setter_helper = ipw.HTML(
-            """<div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px; color: red;">
-            Input structure is not set. Please set the structure first.
-            </div>"""
-        )
+        self.pseudo_setter_helper = ipw.HTML(self._default_pseudo_setter_helper_text)
         self.cutoff_setter_helper = ipw.HTML(self._cutoff_setter_helper_text)
         self.ecutwfc_setter = ipw.FloatText(
             description="Wavefunction cutoff (Ry)",
@@ -278,7 +279,7 @@ def _on_cutoff_change(self, _=None):
         self.ecutrho = self.ecutrho_setter.value
 
     def _reset_cutoff_widgets(self):
-        self.ecutrho_setter.value = 0
+        self.ecutwfc_setter.value = 0
         self.ecutrho_setter.value = 0
 
     def _reset_traitlets(self):
@@ -293,6 +294,8 @@ def _reset(self):
         if self.structure is None:
             self._reset_cutoff_widgets()
             self._reset_traitlets()
+            self.pseudo_setting_widgets.children = ()
+            self.pseudo_setter_helper.value = self._default_pseudo_setter_helper_text
             return
 
         if self.pseudo_family is None:
@@ -398,7 +401,7 @@ def _update_pseudos(self, _=None):
 
             if w.pseudo is not None:
                 self.pseudos[w.kind] = w.pseudo.uuid
-                self.pseudo_setter_helper.value = self._pseudo_setter_helper_text
+                self.pseudo_setter_helper.value = self._update_pseudo_setter_helper_text
 
                 with self.hold_trait_notifications():
                     self.ecutwfc_setter.value = max(self.ecutwfc, w.ecutwfc)

src/aiidalab_qe/app/configuration/workflow.py

@@ -71,14 +71,14 @@ def __init__(self, **kwargs):
         # SpinType: magnetic properties of material
         self.spin_type = ipw.ToggleButtons(
             options=[("Off", "none"), ("On", "collinear")],
-            value=DEFAULT_PARAMETERS["spin_type"],
+            value=DEFAULT_PARAMETERS["workchain"]["spin_type"],
             style={"description_width": "initial"},
         )
 
         # ElectronicType: electronic properties of material
         self.electronic_type = ipw.ToggleButtons(
             options=[("Metal", "metal"), ("Insulator", "insulator")],
-            value=DEFAULT_PARAMETERS["electronic_type"],
+            value=DEFAULT_PARAMETERS["workchain"]["electronic_type"],
             style={"description_width": "initial"},
         )
 
@@ -178,3 +178,11 @@ def set_panel_value(self, parameters):
                 self.properties[name].run.value = True
             else:
                 self.properties[name].run.value = False
+
+    def reset(self):
+        """Reset the panel to the default value."""
+        for key in ["relax_type", "spin_type", "electronic_type"]:
+            getattr(self, key).value = DEFAULT_PARAMETERS["workchain"][key]
+        self.workchain_protocol.value = DEFAULT_PARAMETERS["workchain"]["protocol"]
+        for key, p in self.properties.items():
+            p.run.value = key in DEFAULT_PARAMETERS["workchain"]["properties"]

src/aiidalab_qe/app/main.py

@@ -134,8 +134,6 @@ def _observe_process_selection(self, change):
         if pk is None:
             self._wizard_app_widget.reset()
             self._wizard_app_widget.selected_index = 0
-            self.configure_step.reset()
-            self.submit_step.reset()
         else:
             process = load_node(pk)
             with self.structure_manager_widget.hold_sync():
@@ -144,7 +142,6 @@ def _observe_process_selection(self, change):
                     self.structure_manager_widget.input_structure = (
                         process.inputs.structure
                     )
-                    self.structure_step.structure = process.inputs.structure
                     self.structure_step.confirmed_structure = process.inputs.structure
                     self.configure_step.state = WizardAppWidgetStep.State.SUCCESS
                     self.submit_step.process = process

src/aiidalab_qe/app/parameters/qeapp.yaml

@@ -2,25 +2,24 @@
 # Default parameters for the QeAppWorkChain widgets initialization
 # The builder is not directly effected by this file.
 
-## Properties
-relax_type: positions_cell
-run_bands: false
-run_pdos: false
+workchain:
+    relax_type: positions_cell
+    ## Properties
+    properties: []
+    ## Material settings
+    spin_type: none
+    electronic_type: metal
+
+    ## Calculation settings
+    protocol: moderate
+
+## Advanced pw settings
+advanced:
+    pseudo_family: SSSP/1.2/PBEsol/efficiency
+    tot_charge: 0
 
 ## Codes
 codes:
     dos: dos-7.2@localhost
     projwfc: projwfc-7.2@localhost
     pw: pw-7.2@localhost
-
-## Material settings
-spin_type: none
-electronic_type: metal
-
-## Calculation settings
-protocol: moderate
-kpoints_distance_override:
-pseudo_family: SSSP/1.2/PBEsol/efficiency
-
-## Advanced pw settings
-tot_charge: 0

src/aiidalab_qe/app/structure/__init__.py

@@ -124,4 +124,6 @@ def can_reset(self):
         return self.confirmed_structure is not None
 
     def reset(self):  # unconfirm
+        """Reset the widget to its initial state."""
         self.confirmed_structure = None
+        self.manager.structure = None

src/aiidalab_qe/app/submission/__init__.py

@@ -483,6 +483,9 @@ def get_submission_parameters(self):
         }
 
     def reset(self):
+        """Reset the widget to its initial state."""
         with self.hold_trait_notifications():
             self.process = None
             self.input_structure = None
+            self.set_selected_codes(DEFAULT_PARAMETERS["codes"])
+            self.set_resource_defaults()

src/aiidalab_qe/plugins/bands/setting.py

@@ -50,3 +50,7 @@ def get_panel_value(self):
     def set_panel_value(self, input_dict):
         """Load a dictionary with the input parameters for the plugin."""
         self.kpath_2d.value = input_dict.get("kpath_2d", "hexagonal")
+
+    def reset(self):
+        """Reset the panel to its default values."""
+        self.kpath_2d.value = "hexagonal"

src/aiidalab_qe/plugins/pdos/setting.py

@@ -74,3 +74,7 @@ def get_panel_value(self):
     def set_panel_value(self, input_dict):
         """Load a dictionary with the input parameters for the plugin."""
         self.nscf_kpoints_distance.value = input_dict.get("nscf_kpoints_distance", 0.1)
+
+    def reset(self):
+        """Reset the panel to its default values."""
+        self.nscf_kpoints_distance.value = 0.1

tests/conftest.py

@@ -363,6 +363,7 @@ def _submit_app_generator(
         #
         submit_step = app.submit_step
         submit_step.input_structure = generate_structure_data()
+        submit_step.resources_config.num_cpus.value = 2
 
         return app
 

tests/test_app.py

@@ -0,0 +1,35 @@
+def test_reload_and_reset(submit_app_generator, generate_qeapp_workchain):
+    """Test if the GUI paramters can be reload and reset properly"""
+    wkchain = generate_qeapp_workchain(
+        relax_type="positions", run_bands=True, run_pdos=False, spin_type="collinear"
+    )
+    app = submit_app_generator()
+    # select the pk
+    app.work_chain_selector.value = wkchain.node.pk
+    # check if the value are reload correctly
+    assert app.configure_step.workchain_settings.relax_type.value == "positions"
+    assert app.configure_step.workchain_settings.spin_type.value == "collinear"
+    assert app.configure_step.workchain_settings.properties["bands"].run.value is True
+    assert app.configure_step.workchain_settings.properties["pdos"].run.value is False
+    assert (
+        len(
+            app.configure_step.advanced_settings.pseudo_setter.pseudo_setting_widgets.children
+        )
+        > 0
+    )
+    # new workflow, this will reset the GUI
+    app.work_chain_selector.value = None
+    # check if the value are reload correctly
+    assert app.structure_step.manager.structure is None
+    assert app.configure_step.workchain_settings.relax_type.value == "positions_cell"
+    assert app.configure_step.workchain_settings.spin_type.value == "none"
+    assert app.configure_step.workchain_settings.properties["bands"].run.value is False
+    assert app.configure_step.workchain_settings.properties["pdos"].run.value is False
+    assert app.configure_step.advanced_settings.pseudo_setter.ecutwfc_setter.value == 0
+    assert (
+        len(
+            app.configure_step.advanced_settings.pseudo_setter.pseudo_setting_widgets.children
+        )
+        == 0
+    )
+    assert app.submit_step.resources_config.num_cpus.value == 1

tests/test_configure.py

@@ -12,6 +12,7 @@ def test_protocol():
 
 
 def test_get_configuration_parameters():
+    """Test the get_configuration_parameters method."""
     from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
 
     wg = ConfigureQeAppWorkChainStep()
@@ -23,7 +24,8 @@ def test_get_configuration_parameters():
     assert parameters == parameters_ref
 
 
-def test_set_configuration_parameters(submit_app_generator):
+def test_set_configuration_parameters():
+    """Test the set_configuration_parameters method."""
     from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
 
     wg = ConfigureQeAppWorkChainStep()