Improve performance

Author: edan-bainglass

src/aiidalab_qe/app/configuration/__init__.py

@@ -10,7 +10,7 @@
 
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
-from aiidalab_qe.common.panel import Panel
+from aiidalab_qe.common.panel import Panel, SettingPanel
 from aiidalab_widgets_base import WizardAppWidgetStep
 
 from .advanced import AdvancedSettings
@@ -23,12 +23,6 @@
 class ConfigureQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep):
     previous_step_state = tl.UseEnum(WizardAppWidgetStep.State)
 
-    _no_structure_warning = """
-        <div style="color: red;">
-            Please set the input structure first.
-        </div>
-    """
-
     def __init__(self, model: ConfigurationModel, **kwargs):
         from aiidalab_qe.common.widgets import LoadingWidget
 
@@ -51,8 +45,15 @@ def __init__(self, model: ConfigurationModel, **kwargs):
             "protocol",
         )
 
-        self.workchain_settings = WorkChainSettings(model=model)
-        self.advanced_settings = AdvancedSettings(model=model)
+        self.missing_structure_message = """
+            <div class="alert alert-info">
+                <b>Please set the input structure first.</b>
+            </div>
+        """
+        self.structure_set_message = ipw.HTML(self.missing_structure_message)
+
+        self.workchain_settings = WorkChainSettings(config_model=model)
+        self.advanced_settings = AdvancedSettings(config_model=model)
 
         self.built_in_settings = [
             self.workchain_settings,
@@ -72,20 +73,13 @@ def render(self):
         if self.rendered:
             return
 
-        self.structure_set_message = ipw.HTML()
-        ipw.dlink(
-            (self._model, "input_structure"),
-            (self.structure_set_message, "value"),
-            lambda structure: self._no_structure_warning if structure is None else "",
-        )
-
         self.tab = ipw.Tab(
             children=self.built_in_settings,
             layout=ipw.Layout(min_height="250px"),
             selected_index=None,
         )
-        self.tab.set_title(0, "Basic settings")
-        self.tab.set_title(1, "Advanced settings")
+        for i, setting in enumerate(self.built_in_settings):
+            self.tab.set_title(i, setting.title)
         self.tab.observe(
             self._on_tab_change,
             "selected_index",
@@ -123,16 +117,16 @@ def set_configuration_parameters(self, parameters):
         self._model.set_model_state(parameters)
 
     def is_saved(self):
-        # TODO reduce calls to model state
-        new_parameters = self.get_configuration_parameters()
-        return new_parameters == self._model.configuration_parameters
+        return self._model.confirmed
 
     def confirm(self, _=None):
         self._model.configuration_parameters = self.get_configuration_parameters()
         self._model.confirmed = True
 
     def reset(self):
         self._model.reset()
+        if self.rendered:
+            self.tab.selected_index = 0
         for _, settings in self.settings.items():
             settings.reset()
 
@@ -141,17 +135,22 @@ def _on_previous_step_state_change(self, _):
         self._update_state()
 
     def _on_tab_change(self, change):
-        if (tab := change["new"]) is None:
+        if (tab_index := change["new"]) is None:
             return
-        self.tab.children[tab].render()  # type: ignore
+        tab: SettingPanel = self.tab.children[tab_index]  # type: ignore
+        tab.render()
+        tab.update()
 
     def _on_input_structure_change(self, _):
+        self._update_missing_structure_warning()
         self.reset()
 
     def _on_protocol_change(self, _):
         self._model.advanced.update()
 
     def _on_confirmation_change(self, _):
+        if not self._model.confirmed:
+            self._model.configuration_parameters = {}
         self._update_state()
 
     def _fetch_setting_entries(self):
@@ -203,6 +202,13 @@ def toggle_plugin(change, identifier=identifier, info=info):
                 config_model=self._model,
             )
 
+    def _update_missing_structure_warning(self):
+        self.structure_set_message.value = (
+            self.missing_structure_message
+            if self._model.input_structure is None
+            else ""
+        )
+
     def _update_panel(self, _=None):
         self.tab.children = self.built_in_settings
         for identifier in self.properties:

src/aiidalab_qe/app/configuration/advanced.py

@@ -5,7 +5,7 @@
 
 import ipywidgets as ipw
 
-from aiidalab_qe.common.panel import Panel
+from aiidalab_qe.common.panel import SettingPanel
 
 from .hubbard import HubbardSettings
 from .magnetization import MagnetizationSettings
@@ -14,26 +14,21 @@
 from .smearing import SmearingSettings
 
 
-class AdvancedSettings(Panel):
+class AdvancedSettings(SettingPanel):
+    title = "Advanced Settings"
     identifier = "advanced"
 
-    def __init__(self, model: ConfigurationModel, **kwargs):
-        from aiidalab_qe.common.widgets import LoadingWidget
-
+    def __init__(self, config_model: ConfigurationModel, **kwargs):
         super().__init__(
+            config_model=config_model,
             layout={"justify_content": "space-between", **kwargs.get("layout", {})},
-            children=[LoadingWidget("Loading advanced settings widget")],
             **kwargs,
         )
 
-        self._model = model
-
-        self.smearing = SmearingSettings(model=model)
-        self.magnetization = MagnetizationSettings(model=model)
-        self.hubbard = HubbardSettings(model=model)
-        self.pseudos = PseudoSettings(model=model)
-
-        self.rendered = False
+        self.smearing = SmearingSettings(model=config_model)
+        self.magnetization = MagnetizationSettings(model=config_model)
+        self.hubbard = HubbardSettings(model=config_model)
+        self.pseudos = PseudoSettings(model=config_model)
 
     def render(self):
         if self.rendered:
@@ -46,7 +41,7 @@ def render(self):
             layout=ipw.Layout(max_width="20px"),
         )
         ipw.link(
-            (self._model.advanced, "clean_workdir"),
+            (self._model, "clean_workdir"),
             (self.clean_workdir, "value"),
         )
         # Override setting widget
@@ -56,11 +51,11 @@ def render(self):
             layout=ipw.Layout(max_width="10%"),
         )
         ipw.link(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.override, "value"),
         )
         ipw.dlink(
-            (self._model, "input_structure"),
+            (self._config_model, "input_structure"),
             (self.override, "disabled"),
             lambda structure: structure is None,
         )
@@ -80,7 +75,7 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "kpoints_distance"),
+            (self._model, "kpoints_distance"),
             (self.kpoints_distance, "value"),
         )
         ipw.dlink(
@@ -94,7 +89,7 @@ def render(self):
         )
         self.mesh_grid = ipw.HTML()
         ipw.dlink(
-            (self._model.advanced, "mesh_grid"),
+            (self._model, "mesh_grid"),
             (self.mesh_grid, "value"),
         )
 
@@ -110,11 +105,11 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "total_charge"),
+            (self._model, "total_charge"),
             (self.total_charge, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.total_charge, "disabled"),
             lambda override: not override,
         )
@@ -133,11 +128,11 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "van_der_waals"),
+            (self._model, "van_der_waals"),
             (self.van_der_waals, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.van_der_waals, "disabled"),
             lambda override: not override,
         )
@@ -153,15 +148,15 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "scf_conv_thr"),
+            (self._model, "scf_conv_thr"),
             (self.scf_conv_thr, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "scf_conv_thr_step"),
+            (self._model, "scf_conv_thr_step"),
             (self.scf_conv_thr, "step"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.scf_conv_thr, "disabled"),
             lambda override: not override,
         )
@@ -172,15 +167,15 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "forc_conv_thr"),
+            (self._model, "forc_conv_thr"),
             (self.forc_conv_thr, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "forc_conv_thr_step"),
+            (self._model, "forc_conv_thr_step"),
             (self.forc_conv_thr, "step"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.forc_conv_thr, "disabled"),
             lambda override: not override,
         )
@@ -191,15 +186,15 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "etot_conv_thr"),
+            (self._model, "etot_conv_thr"),
             (self.etot_conv_thr, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "etot_conv_thr_step"),
+            (self._model, "etot_conv_thr_step"),
             (self.etot_conv_thr, "step"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.etot_conv_thr, "disabled"),
             lambda override: not override,
         )
@@ -214,11 +209,11 @@ def render(self):
             style={"description_width": "initial"},
         )
         ipw.link(
-            (self._model.advanced, "spin_orbit"),
+            (self._model, "spin_orbit"),
             (self.spin_orbit, "value"),
         )
         ipw.dlink(
-            (self._model.advanced, "override"),
+            (self._model, "override"),
             (self.spin_orbit, "disabled"),
             lambda override: not override,
         )
@@ -297,15 +292,15 @@ def render(self):
 
     def reset(self):
         with self.hold_trait_notifications():
-            self._model.advanced.reset()
+            self._model.reset()
             self.smearing.reset()
             self.hubbard.reset()
             self.magnetization.reset()
             self.pseudos.reset()
-            self._model.advanced.update()
+            self._model.update()
 
     def _on_kpoints_distance_change(self, _=None):
-        self._model.advanced.update_kpoints_mesh()
+        self._model.update_kpoints_mesh()
 
     def _on_override_change(self, change):
         if not change["new"]: