Electron MaxStep Widget

src/aiidalab_qe/app/configuration/advanced.py

@@ -209,6 +209,10 @@ def __init__(self, default_protocol=None, **kwargs):
             (self.etot_conv_thr, "disabled"),
             lambda override: not override,
         )
+
+        # Max electron SCF steps widget
+        self._create_electron_maxstep_widgets()
+
         # Spin-Orbit calculation
         self.spin_orbit = ipw.ToggleButtons(
             options=[
@@ -260,6 +264,8 @@ def __init__(self, default_protocol=None, **kwargs):
                 [self.forc_conv_thr, self.etot_conv_thr, self.scf_conv_thr],
                 layout=ipw.Layout(height="50px", justify_content="flex-start"),
             ),
+            # Max electron SCF steps widget
+            self.electron_maxstep,
             # smearing setting widget
             self.smearing,
             # Kpoints setting widget
@@ -279,6 +285,22 @@ def __init__(self, default_protocol=None, **kwargs):
         # Default settings to trigger the callback
         self.reset()
 
+    def _create_electron_maxstep_widgets(self):
+        self.electron_maxstep = ipw.BoundedIntText(
+            min=20,
+            max=1000,
+            step=1,
+            value=80,
+            description="Max. electron steps:",
+            style={"description_width": "initial"},
+        )
+        ipw.dlink(
+            (self.override, "value"),
+            (self.electron_maxstep, "disabled"),
+            lambda override: not override,
+        )
+        self.electron_maxstep.observe(self._callback_value_set, "value")
+
     def set_value_and_step(self, attribute, value):
         """
         Sets the value and adjusts the step based on the order of magnitude of the value.
@@ -459,6 +481,11 @@ def get_panel_value(self):
             self.etot_conv_thr.value
         )
 
+        # Max electron SCF steps
+        parameters["pw"]["parameters"]["ELECTRONS"]["electron_maxstep"] = (
+            self.electron_maxstep.value
+        )
+
         # Spin-Orbit calculation
         if self.spin_orbit.value == "soc":
             parameters["pw"]["parameters"]["SYSTEM"]["lspinorb"] = True
@@ -542,6 +569,14 @@ def set_panel_value(self, parameters):
                 .get("conv_thr", 0.0)
             )
 
+            # Max electron SCF steps
+            self.electron_maxstep.value = (
+                parameters.get("pw", {})
+                .get("parameters", {})
+                .get("ELECTRONS", {})
+                .get("electron_maxstep", 80)
+            )
+
         # Logic to set the magnetization
         if parameters.get("initial_magnetic_moments"):
             self.magnetization._set_magnetization_values(

tests/conftest.py

@@ -357,6 +357,7 @@ def _submit_app_generator(
         tot_charge=0.0,
         vdw_corr="none",
         initial_magnetic_moments=0.0,
+        electron_maxstep=80,
     ):
         configure_step = app.configure_step
         # Settings
@@ -379,6 +380,7 @@ def _submit_app_generator(
         configure_step.advanced_settings.magnetization._set_magnetization_values(
             initial_magnetic_moments
         )
+        configure_step.advanced_settings.electron_maxstep.value = electron_maxstep
         # mimic the behavior of the smearing widget set up
         configure_step.advanced_settings.smearing.smearing.value = smearing
         configure_step.advanced_settings.smearing.degauss.value = degauss

tests/test_submit_qe_workchain.py

@@ -58,6 +58,9 @@ def test_create_builder_advanced_settings(
     -collinear
     -tot_charge
     -initial_magnetic_moments
+    -vdw_corr
+    -electron_maxstep
+    -properties: bands, pdos
     """
 
     app = submit_app_generator(
@@ -66,6 +69,7 @@ def test_create_builder_advanced_settings(
         tot_charge=1.0,
         vdw_corr="dft-d3bj",
         initial_magnetic_moments=0.1,
+        electron_maxstep=100,
         properties=["bands", "pdos"],
     )
     submit_step = app.submit_step
@@ -85,6 +89,7 @@ def test_create_builder_advanced_settings(
         assert parameters["pw"]["parameters"]["SYSTEM"]["tot_charge"] == 1.0
         assert parameters["pw"]["parameters"]["SYSTEM"]["vdw_corr"] == "dft-d3"
         assert parameters["pw"]["parameters"]["SYSTEM"]["dftd3_version"] == 4
+        assert parameters["pw"]["parameters"]["ELECTRONS"]["electron_maxstep"] == 100
 
     # test initial_magnetic_moments set 'starting_magnetization' in pw.in
     assert (

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -10,6 +10,7 @@ advanced:
         forc_conv_thr: 0.0001
       ELECTRONS:
         conv_thr: 4.0e-10
+        electron_maxstep: 80
       SYSTEM:
         degauss: 0.015
         ecutrho: 240.0