Feature: tot charge

aiidalab_qe/parameters/qeapp.yaml

@@ -19,3 +19,5 @@ electronic_type: metal
 protocol: moderate
 kpoints_distance_override:
 pseudo_family: SSSP/1.2/PBEsol/efficiency
+
+tot_charge: 0

aiidalab_qe/report.py

@@ -42,6 +42,7 @@ def _generate_report_dict(qeapp_wc: WorkChainNode):
     # Material settings
     yield "material_magnetic", builder_parameters["spin_type"]
     yield "electronic_type", builder_parameters["electronic_type"]
+    yield "tot_charge", builder_parameters["tot_charge"]
 
     # Calculation settings
     yield "protocol", builder_parameters["protocol"]

aiidalab_qe/static/workflow_summary.jinja

@@ -32,6 +32,10 @@
         <td>Electronic type</td>
         <td>{{ electronic_type }}</td>
       </tr>
+      <tr>
+        <td>Total Charge</td>
+        <td>{{ tot_charge }}</td>
+      </tr>
 
     </table>
   </div>

aiidalab_qe/steps.py

@@ -108,6 +108,14 @@ def __init__(self, **kwargs):
             style={"description_width": "initial"},
         )
 
+        # tot_charge: total charge of the simulations
+        self.tot_charge = ipw.IntSlider(
+            value=DEFAULT_PARAMETERS["tot_charge"],
+            min=-2,
+            max=2,
+            step=1,
+        )
+
         # Checkbox to see if the band structure should be calculated
         self.bands_run = ipw.Checkbox(
             description="",
@@ -159,6 +167,17 @@ def __init__(self, **kwargs):
                         self.spin_type,
                     ]
                 ),
+                ipw.HBox(
+                    children=[
+                        ipw.Label(
+                            "Total charge:",
+                            layout=ipw.Layout(
+                                justify_content="flex-start", width="120px"
+                            ),
+                        ),
+                        self.tot_charge,
+                    ]
+                ),
                 self.properties_title,
                 ipw.HTML("Select which properties to calculate:"),
                 ipw.HBox(children=[ipw.HTML("<b>Band structure</b>"), self.bands_run]),
@@ -404,6 +423,7 @@ def set_input_parameters(self, parameters):
             self.workchain_settings.bands_run.value = parameters["run_bands"]
             self.workchain_settings.pdos_run.value = parameters["run_pdos"]
             self.workchain_settings.workchain_protocol.value = parameters["protocol"]
+            self.workchain_settings.tot_charge.value = parameters["tot_charge"]
 
             # Advanced settings
             self.pseudo_family_selector.value = parameters["pseudo_family"]
@@ -774,6 +794,7 @@ def get_input_parameters(self):
             run_bands=self.workchain_settings.bands_run.value,
             run_pdos=self.workchain_settings.pdos_run.value,
             protocol=self.workchain_settings.workchain_protocol.value,
+            tot_charge=self.workchain_settings.total_charge.value,
             # Codes
             pw_code=self.pw_code.value,
             dos_code=self.dos_code.value,
@@ -856,6 +877,23 @@ def update_builder(buildy, resources, npools):
             electronic_type=ElectronicType(parameters["electronic_type"]),
         )
 
+        # Updating tot_charge of the builder
+        builder.relax.base.pw.parameters["SYSTEM"]["tot_charge"] = parameters[
+            "tot_charge"
+        ]
+        builder.bands.bands.pw.parameters["SYSTEM"]["tot_charge"] = parameters[
+            "tot_charge"
+        ]
+        builder.bands.scf.pw.parameters["SYSTEM"]["tot_charge"] = parameters[
+            "tot_charge"
+        ]
+        builder.pdos.scf.pw.parameters["SYSTEM"]["tot_charge"] = parameters[
+            "tot_charge"
+        ]
+        builder.pdos.nscf.pw.parameters["SYSTEM"]["tot_charge"] = parameters[
+            "tot_charge"
+        ]
+
         if "kpoints_distance_override" in parameters:
             builder.kpoints_distance_override = Float(
                 parameters["kpoints_distance_override"]