Replace advanced settings override checkbox with a reset button (#1012)

This PR discards the override mechanism in the advanced settings panel. All widgets are enabled and may be overridden by the user. A reset button is added in place of the override checkbox to reset the advanced settings to their defaults w.r.t the basic settings and selected structure.

src/aiidalab_qe/app/configuration/advanced/advanced.py

@@ -45,10 +45,6 @@ def __init__(self, model: AdvancedConfigurationSettingsModel, **kwargs):
             self._on_protocol_change,
             "protocol",
         )
-        self._model.observe(
-            self._on_override_change,
-            "override",
-        )
         self._model.observe(
             self._on_kpoints_distance_change,
             "kpoints_distance",
@@ -78,29 +74,21 @@ def render(self):
 
         # clean-up workchain settings
         self.clean_workdir = ipw.Checkbox(
-            description="",
+            description="Tick to delete the work directory after the calculation is finished",
             indent=False,
-            layout=ipw.Layout(max_width="20px"),
+            layout=ipw.Layout(width="fit-content"),
         )
         ipw.link(
             (self._model, "clean_workdir"),
             (self.clean_workdir, "value"),
         )
-        # Override setting widget
-        self.override = ipw.Checkbox(
-            description="",
-            indent=False,
-            layout=ipw.Layout(max_width="10%"),
-        )
-        ipw.link(
-            (self._model, "override"),
-            (self.override, "value"),
-        )
-        ipw.dlink(
-            (self._model, "input_structure"),
-            (self.override, "disabled"),
-            lambda structure: structure is None,
+        self.reset_to_defaults_button = ipw.Button(
+            description="Reset to defaults",
+            button_style="warning",
+            icon="undo",
+            layout=ipw.Layout(width="fit-content"),
         )
+        self.reset_to_defaults_button.on_click(self._on_reset_to_defaults_button_click)
 
         # Smearing setting widget
         self.smearing.render()
@@ -116,15 +104,10 @@ def render(self):
             (self._model, "kpoints_distance"),
             (self.kpoints_distance, "value"),
         )
-        ipw.dlink(
-            (self.override, "value"),
-            (self.kpoints_distance, "disabled"),
-            lambda override: not (override and self._model.has_pbc),
-        )
         ipw.dlink(
             (self._model, "input_structure"),
             (self.kpoints_distance, "disabled"),
-            lambda _: not (self._model.override and self._model.has_pbc),
+            lambda _: not self._model.has_pbc,
         )
         self.mesh_grid = ipw.HTML()
         ipw.dlink(
@@ -147,11 +130,6 @@ def render(self):
             (self._model, "total_charge"),
             (self.total_charge, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.total_charge, "disabled"),
-            lambda override: not override,
-        )
 
         # Van der Waals setting widget
         self.van_der_waals = ipw.Dropdown(
@@ -166,11 +144,6 @@ def render(self):
             (self._model, "van_der_waals"),
             (self.van_der_waals, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.van_der_waals, "disabled"),
-            lambda override: not override,
-        )
 
         # Magnetization settings
         self.magnetization.render()
@@ -190,11 +163,6 @@ def render(self):
             (self._model, "scf_conv_thr_step"),
             (self.scf_conv_thr, "step"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.scf_conv_thr, "disabled"),
-            lambda override: not override,
-        )
         self.forc_conv_thr = ipw.BoundedFloatText(
             min=1e-15,
             max=1.0,
@@ -209,11 +177,6 @@ def render(self):
             (self._model, "forc_conv_thr_step"),
             (self.forc_conv_thr, "step"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.forc_conv_thr, "disabled"),
-            lambda override: not override,
-        )
         self.etot_conv_thr = ipw.BoundedFloatText(
             min=1e-15,
             max=1.0,
@@ -228,11 +191,6 @@ def render(self):
             (self._model, "etot_conv_thr_step"),
             (self.etot_conv_thr, "step"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.etot_conv_thr, "disabled"),
-            lambda override: not override,
-        )
         self.electron_maxstep = ipw.BoundedIntText(
             min=20,
             max=1000,
@@ -244,11 +202,6 @@ def render(self):
             (self._model, "electron_maxstep"),
             (self.electron_maxstep, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.electron_maxstep, "disabled"),
-            lambda override: not override,
-        )
 
         self.pseudos.render()
 
@@ -257,31 +210,9 @@ def render(self):
             ipw.HBox(
                 children=[
                     self.clean_workdir,
-                    ipw.HTML("""
-                        <div style="line-height: 140%; padding-top: 0px; padding-bottom: 5px">
-                            Tick to clean-up the work directory after the calculation is finished.
-                        </div>
-                    """),
+                    self.reset_to_defaults_button,
                 ],
-                layout=ipw.Layout(height="50px", justify_content="flex-start"),
-            ),
-            ipw.HBox(
-                children=[
-                    ipw.HTML("""
-                        Select the advanced settings for the <b>pw.x</b> code.
-                    """),
-                    ipw.HBox(
-                        children=[
-                            ipw.HTML(
-                                value="<b>Override</b>",
-                                layout=ipw.Layout(margin="0 5px 0 0"),
-                            ),
-                            self.override,
-                        ],
-                        layout=ipw.Layout(max_width="20%"),
-                    ),
-                ],
-                layout=ipw.Layout(height="50px", justify_content="space-between"),
+                layout=ipw.Layout(justify_content="space-between"),
             ),
             self.total_charge,
             self.van_der_waals,
@@ -293,17 +224,16 @@ def render(self):
                     self.etot_conv_thr,
                     self.scf_conv_thr,
                 ],
-                layout=ipw.Layout(height="50px", justify_content="flex-start"),
+                layout=ipw.Layout(justify_content="space-between"),
             ),
             self.electron_maxstep,
             self.smearing,
             ipw.HTML("""
                 <div>
                     The k-points mesh density of the SCF calculation is set by the
                     <b>protocol</b>. The value below represents the maximum distance
-                    between the k-points in each direction of reciprocal space. Tick
-                    the box to override the default, smaller is more accurate and
-                    costly.
+                    between the k-points in each direction of reciprocal space. Smaller
+                    is more accurate and costly.
                 </div>
             """),
             ipw.HBox(
@@ -329,6 +259,10 @@ def _on_protocol_change(self, _):
     def _on_kpoints_distance_change(self, _):
         self.refresh(specific="mesh")
 
-    def _on_override_change(self, change):
-        if not change["new"]:
-            self._model.reset()
+    def _on_reset_to_defaults_button_click(self, _):
+        self._reset()
+
+    def _reset(self):
+        self._model.reset()
+        for _, model in self._model.get_models():
+            model.reset()

src/aiidalab_qe/app/configuration/advanced/hubbard/hubbard.py

@@ -36,11 +36,6 @@ def render(self):
             (self._model, "is_active"),
             (self.activate_hubbard_checkbox, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.activate_hubbard_checkbox, "disabled"),
-            lambda override: not override,
-        )
 
         self.eigenvalues_help = ipw.HTML(
             value="For transition metals and lanthanoids, the starting eigenvalues can be defined (Magnetic calculation).",
@@ -55,11 +50,6 @@ def render(self):
             (self._model, "has_eigenvalues"),
             (self.define_eigenvalues_checkbox, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.define_eigenvalues_checkbox, "disabled"),
-            lambda override: not override,
-        )
 
         self.eigenvalues_container = ipw.VBox(
             children=[

src/aiidalab_qe/app/configuration/advanced/hubbard/model.py

@@ -22,8 +22,6 @@ class HubbardConfigurationSettingsModel(
         "input_structure",
     ]
 
-    override = tl.Bool()
-
     is_active = tl.Bool(False)
     has_eigenvalues = tl.Bool(False)
     parameters = tl.Dict(

src/aiidalab_qe/app/configuration/advanced/magnetization/magnetization.py

@@ -57,29 +57,18 @@ def render(self):
             (self._model, "type"),
             (self.magnetization_type, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.magnetization_type, "disabled"),
-            lambda override: not override,
-        )
 
         self.tot_magnetization = ipw.BoundedIntText(
             min=0,
             max=100,
             step=1,
-            disabled=True,
             description="Total magnetization:",
             style={"description_width": "initial"},
         )
         ipw.link(
             (self._model, "total"),
             (self.tot_magnetization, "value"),
         )
-        ipw.dlink(
-            (self._model, "override"),
-            (self.tot_magnetization, "disabled"),
-            lambda override: not override,
-        )
 
         self.kind_moment_widgets = ipw.VBox()
 
@@ -140,7 +129,6 @@ def _build_kinds_widget(self):
                 min=-4,
                 max=4,
                 step=0.1,
-                disabled=True,
             )
             link = ipw.link(
                 (self._model, "moments"),
@@ -154,11 +142,6 @@ def _build_kinds_widget(self):
                 ],
             )
             self.links.append(link)
-            ipw.dlink(
-                (self._model, "override"),
-                (kind_moment_widget, "disabled"),
-                lambda override: not override,
-            )
             children.append(kind_moment_widget)
 
         self.kind_moment_widgets.children = children

src/aiidalab_qe/app/configuration/advanced/magnetization/model.py

@@ -21,7 +21,6 @@ class MagnetizationConfigurationSettingsModel(
 
     electronic_type = tl.Unicode()
     spin_type = tl.Unicode()
-    override = tl.Bool()
 
     type_options = tl.List(
         trait=tl.List(tl.Unicode()),

src/aiidalab_qe/app/configuration/advanced/model.py

@@ -49,7 +49,6 @@ class AdvancedConfigurationSettingsModel(
     spin_orbit = tl.Unicode()
 
     clean_workdir = tl.Bool(DEFAULT["advanced"]["clean_workdir"])
-    override = tl.Bool(False)
     total_charge = tl.Float(DEFAULT["advanced"]["tot_charge"])
     van_der_waals_options = tl.List(
         trait=tl.List(tl.Unicode()),
@@ -155,8 +154,8 @@ def get_model_state(self):
         # Set tot_magnetization for collinear simulations.
         if self.spin_type == "collinear":
             # Conditions for metallic systems.
-            # Select the magnetization type and set the value if override is True
-            if self.electronic_type == "metal" and self.override:
+            # Select the magnetization type and set the value
+            if self.electronic_type == "metal":
                 if magnetization.type == "tot_magnetization":
                     parameters["pw"]["parameters"]["SYSTEM"]["tot_magnetization"] = (
                         magnetization.total
@@ -238,7 +237,6 @@ def reset(self):
             self.electron_maxstep = self._get_default("electron_maxstep")
             self.spin_orbit = self._get_default("spin_orbit")
             self.kpoints_distance = self._get_default("kpoints_distance")
-            self.override = self._get_default("override")
 
     def _get_default(self, trait):
         return self._defaults.get(trait, self.traits()[trait].default_value)
@@ -248,10 +246,6 @@ def _link_model(self, model: AdvancedCalculationSubSettingsModel):
             (self, "loaded_from_process"),
             (model, "loaded_from_process"),
         )
-        ipw.dlink(
-            (self, "override"),
-            (model, "override"),
-        )
         model.observe(
             self._on_any_change,
             tl.All,

src/aiidalab_qe/app/configuration/advanced/pseudos/model.py

@@ -36,7 +36,6 @@ class PseudosConfigurationSettingsModel(
 
     protocol = tl.Unicode()
     spin_orbit = tl.Unicode()
-    override = tl.Bool()
 
     dictionary = tl.Dict(
         key_trait=tl.Unicode(),  # kind name
@@ -110,6 +109,8 @@ class PseudosConfigurationSettingsModel(
 
     family_help_message = tl.Unicode(PSEUDO_HELP_WO_SOC)
 
+    pseudo_filename_reset_trigger = tl.Int(0)
+
     def update(self, specific=""):  # noqa: ARG002
         with self.hold_trait_notifications():
             if not self.has_structure:
@@ -264,13 +265,16 @@ def reset(self):
         with self.hold_trait_notifications():
             self.dictionary = self._get_default("dictionary")
             self.cutoffs = self._get_default("cutoffs")
+            self.ecutwfc = max(self.cutoffs[0])
+            self.ecutrho = max(self.cutoffs[1])
             self.library_options = self._get_default("library_options")
             self.library = self._get_default("library")
             self.functional = self._get_default("functional")
             self.functional_options = self._get_default("functional_options")
             self.family = self._get_default("family")
             self.family_help_message = self._get_default("family_help_message")
             self.status_message = self._get_default("status_message")
+            self.pseudo_filename_reset_trigger += 1
 
     def _get_default(self, trait):
         if trait == "dictionary":