Adding relax max_step widget

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

@@ -203,6 +203,17 @@ def render(self):
             (self.electron_maxstep, "value"),
         )
 
+        self.optimization_maxsteps = ipw.BoundedIntText(
+            min=50,
+            max=1000,
+            step=1,
+            description="Max. optimization steps:",
+            style={"description_width": "initial"},
+        )
+        ipw.link(
+            (self._model, "optimization_maxsteps"),
+            (self.optimization_maxsteps, "value"),
+        )
         self.pseudos.render()
 
         self.children = [
@@ -229,7 +240,12 @@ def render(self):
                 ],
                 layout=ipw.Layout(justify_content="space-between"),
             ),
-            self.electron_maxstep,
+            ipw.HBox(
+                children=[
+                    self.electron_maxstep,
+                    self.optimization_maxsteps,
+                ],
+            ),
             self.smearing,
             ipw.HTML("""
                 <div>

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

@@ -69,6 +69,8 @@ class AdvancedConfigurationSettingsModel(
     scf_conv_thr = tl.Float(0.0)
     scf_conv_thr_step = tl.Float(1e-10)
     electron_maxstep = tl.Int(80)
+    optimization_maxsteps = tl.Int(50)
+
     kpoints_distance = tl.Float(0.0)
     mesh_grid = tl.Unicode("")
 
@@ -109,6 +111,7 @@ def get_model_state(self):
             },
             "clean_workdir": self.clean_workdir,
             "kpoints_distance": self.kpoints_distance,
+            "optimization_maxsteps": self.optimization_maxsteps,
         }
 
         hubbard: HubbardConfigurationSettingsModel = self.get_model("hubbard")  # type: ignore
@@ -192,6 +195,7 @@ def set_model_state(self, parameters):
             pseudos.ecutrho = parameters["pw"]["parameters"]["SYSTEM"]["ecutrho"]
 
         self.kpoints_distance = parameters.get("kpoints_distance", 0.15)
+        self.optimization_maxsteps = parameters.get("optimization_maxsteps", 50)
 
         if (pw_parameters := parameters.get("pw", {}).get("parameters")) is not None:
             self._set_pw_parameters(pw_parameters)
@@ -237,6 +241,7 @@ 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.optimization_maxsteps = self._get_default("optimization_maxsteps")
 
     def _get_default(self, trait):
         return self._defaults.get(trait, self.traits()[trait].default_value)

src/aiidalab_qe/workflows/__init__.py

@@ -175,6 +175,14 @@ def get_builder_from_protocol(
             "base": parameters["advanced"],
             "base_final_scf": parameters["advanced"],
         }
+        # nsteps only for relaxation workflow
+        relax_overrides["base"]["pw"]["parameters"]["CONTROL"]["nstep"] = parameters[
+            "advanced"
+        ]["optimization_maxsteps"]
+        relax_overrides["base_final_scf"]["pw"]["parameters"]["CONTROL"]["nstep"] = (
+            parameters["advanced"]["optimization_maxsteps"]
+        )
+
         protocol = parameters["workchain"]["protocol"]
 
         relax_builder = PwRelaxWorkChain.get_builder_from_protocol(

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -2,6 +2,7 @@ advanced:
   clean_workdir: false
   initial_magnetic_moments: null
   kpoints_distance: 0.12
+  optimization_maxsteps: 50
   pseudo_family: SSSP/1.3/PBEsol/efficiency
   pw:
     parameters: