Merge branch 'main' into feature/add_custom_label

src/aiidalab_qe/app/configuration/advanced.py

@@ -18,6 +18,7 @@
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.common.panel import Panel
 from aiidalab_qe.common.setup_pseudos import PseudoFamily
+from aiidalab_qe.common.widgets import HubbardWidget
 
 from .pseudos import PseudoFamilySelector, PseudoSetter
 
@@ -112,6 +113,13 @@ def __init__(self, default_protocol=None, **kwargs):
         )
         self.kpoints_distance.observe(self._callback_value_set, "value")
 
+        # Hubbard setting widget
+        self.hubbard_widget = HubbardWidget()
+        ipw.dlink(
+            (self.override, "value"),
+            (self.hubbard_widget.activate_hubbard, "disabled"),
+            lambda override: not override,
+        )
         # Total change setting widget
         self.total_charge = ipw.BoundedFloatText(
             min=-3,
@@ -184,6 +192,7 @@ def __init__(self, default_protocol=None, **kwargs):
             # Kpoints setting widget
             self.kpoints_description,
             ipw.HBox([self.kpoints_distance, self.mesh_grid]),
+            self.hubbard_widget,
             self.pseudo_family_selector,
             self.pseudo_setter,
         ]
@@ -207,6 +216,7 @@ def _update_input_structure(self, change):
             self.magnetization._update_widget(change)
             self.pseudo_setter.structure = change["new"]
             self._display_mesh()
+            self.hubbard_widget.update_widgets(change["new"])
         else:
             self.magnetization.input_structure = None
             self.pseudo_setter.structure = None
@@ -269,7 +279,18 @@ def get_panel_value(self):
         # Set total charge
         parameters["pw"]["parameters"]["SYSTEM"]["tot_charge"] = self.total_charge.value
 
-        # Set the pseudos
+        if self.hubbard_widget.activate_hubbard.value:
+            parameters["hubbard_parameters"] = self.hubbard_widget.hubbard_dict
+            if self.hubbard_widget.eigenvalues_label.value:
+                parameters["pw"]["parameters"]["SYSTEM"].update(
+                    self.hubbard_widget.eigenvalues_dict
+                )
+
+        # add clean_workdir to the parameters
+        parameters["clean_workdir"] = self.clean_workdir.value
+
+        # add the pseudo_family to the parameters
+        parameters["pseudo_family"] = self.pseudo_family_selector.value
         if self.pseudo_setter.pseudos:
             parameters["pw"]["pseudos"] = self.pseudo_setter.pseudos
             parameters["pw"]["parameters"]["SYSTEM"]["ecutwfc"] = (
@@ -278,8 +299,6 @@ def get_panel_value(self):
             parameters["pw"]["parameters"]["SYSTEM"]["ecutrho"] = (
                 self.pseudo_setter.ecutrho
             )
-        # if override is not ticked, use the default value
-        parameters["pw"]["parameters"]["SYSTEM"]["tot_charge"] = self.total_charge.value
 
         if self.van_der_waals.value in ["none", "ts-vdw"]:
             parameters["pw"]["parameters"]["SYSTEM"]["vdw_corr"] = (
@@ -381,6 +400,22 @@ def set_panel_value(self, parameters):
                 parameters["pw"]["parameters"]["SYSTEM"]["tot_magnetization"]
             )
 
+        if parameters.get("hubbard_parameters"):
+            self.hubbard_widget.activate_hubbard.value = True
+            self.hubbard_widget.set_hubbard_widget(
+                parameters["hubbard_parameters"]["hubbard_u"]
+            )
+            starting_ns_eigenvalue = (
+                parameters.get("pw", {})
+                .get("parameters", {})
+                .get("SYSTEM", {})
+                .get("starting_ns_eigenvalue")
+            )
+
+            if starting_ns_eigenvalue is not None:
+                self.hubbard_widget.eigenvalues_label.value = True
+                self.hubbard_widget.set_eigenvalues_widget(starting_ns_eigenvalue)
+
     def reset(self):
         """Reset the widget and the traitlets"""
 
@@ -408,6 +443,8 @@ def reset(self):
                 self.pseudo_setter._reset()
             # reset the magnetization
             self.magnetization.reset()
+            # reset the hubbard widget
+            self.hubbard_widget.reset()
             # reset mesh grid
             if self.input_structure is None:
                 self.mesh_grid.value = " "

src/aiidalab_qe/app/result/summary_viewer.py

@@ -123,6 +123,12 @@ def generate_report_parameters(qeapp_wc):
     report["periodicity"] = PERIODICITY_MAPPING.get(
         qeapp_wc.inputs.structure.pbc, "xyz"
     )
+
+    # DFT+U
+    hubbard_dict = ui_parameters["advanced"].pop("hubbard_parameters", None)
+    if hubbard_dict:
+        hubbard_parameters = hubbard_dict["hubbard_u"]
+        report["hubbard_u"] = hubbard_parameters
     report["tot_magnetization"] = pw_parameters["SYSTEM"].get(
         "tot_magnetization", False
     )

src/aiidalab_qe/app/static/workflow_summary.jinja

@@ -116,6 +116,12 @@
         <td>{{ initial_magnetic_moments }}</td>
       </tr>
       {% endif %}
+      {% if hubbard_u %}
+      <tr>
+        <td>DFT+U</td>
+        <td>{{ hubbard_u }}</td>
+      </tr>
+      {% endif %}
     </table>
   </div>
 </div>