control of supercell with pbc

src/aiidalab_qe_vibroscopy/app/model.py

@@ -26,10 +26,41 @@ class VibroConfigurationSettingsModel(ConfigurationSettingsModel, HasInputStruct
     supercell_y = tl.Int(2)
     supercell_z = tl.Int(2)
 
+    #Control for disable the supercell widget
+
+    disable_x = tl.Bool(False)
+    disable_y = tl.Bool(False)
+    disable_z = tl.Bool(False)
+
     supercell = tl.List(
         trait=tl.Int(),
         default_value=[2, 2, 2],
     )
 
     def _get_default(self, trait):
         return self._defaults.get(trait, self.traits()[trait].default_value)
+
+    def on_input_structure_change(self, _=None):
+
+        if not self.input_structure:
+            self._get_default()
+
+        else:
+
+            self.disable_x, self.disable_y, self.disable_z = True, True, True
+            pbc = self.input_structure.pbc
+
+            if pbc == (False,False, False):
+                # No periodicity; fully disable and reset supercell
+                self.supercell_x = self.supercell_y = self.supercell_z = 1
+            elif pbc == (True, False, False):
+                self.supercell_y = self.supercell_z = 1
+                self.disable_x = False
+            elif pbc == (True, True, False):
+                self.supercell_z = 1
+                self.disable_x = self.disable_y = False
+            elif pbc == (True, True, True):
+                self.disable_x = self.disable_y = self.disable_z = False
+
+
+            self.supercell = [self.supercell_x, self.supercell_y, self.supercell_z]

src/aiidalab_qe_vibroscopy/app/settings.py

@@ -72,11 +72,14 @@ class VibroConfigurationSettingPanel(
     title = "Vibrational Settings"
     identifier = "vibronic"
 
-    # input_structure = tl.Instance(orm.StructureData, allow_none=True)
-
     def __init__(self, model: VibroConfigurationSettingsModel, **kwargs):
         super().__init__(model, **kwargs)
 
+        self._model.observe(
+            self._on_input_structure_change,
+            "input_structure",
+        )
+
     def render(self):
         if self.rendered:
             return
@@ -158,14 +161,26 @@ def render(self):
             (self._model, "supercell_x"),
             (self.supercell_x, "value"),
         )
+        ipw.link(
+            (self._model, "disable_x"),
+            (self.supercell_x, "disabled"),
+        )
         ipw.link(
             (self._model, "supercell_y"),
             (self.supercell_y, "value"),
         )
+        ipw.link(
+            (self._model, "disable_y"),
+            (self.supercell_y, "disabled"),
+        )
         ipw.link(
             (self._model, "supercell_z"),
             (self.supercell_z, "value"),
         )
+        ipw.link(
+            (self._model, "disable_z"),
+            (self.supercell_z, "disabled"),
+        )
 
         # self.simulation_type.observe(self._display_supercell, names="value")
         # self.supercell = [2, 2, 2]
@@ -318,6 +333,11 @@ def render(self):
 
         self.rendered = True
 
+    def _on_input_structure_change(self, _):
+        self.refresh(specific="structure")
+        self._model.on_input_structure_change()
+
+
         # we define a block for the estimation of the supercell if we ask for hint,
         # so that we call the estimator only at the end of the supercell hint generator,
         # and now each time after the x, y, z generation (i.e., we don't lose time).