HubbardStructureData reach by StructureBrowserWidget

src/aiidalab_qe/app/configuration/advanced.py

@@ -20,7 +20,7 @@
 from aiidalab_qe.common.panel import Panel
 from aiidalab_qe.common.setup_pseudos import PseudoFamily
 from aiidalab_qe.common.widgets import HubbardWidget
-
+from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
 from .pseudos import PseudoFamilySelector, PseudoSetter
 
 
@@ -285,9 +285,12 @@ def _update_input_structure(self, change):
             self._update_settings_from_protocol(self.protocol)
             self._display_mesh()
             self.hubbard_widget.update_widgets(change["new"])
+            if isinstance(self.input_structure, HubbardStructureData):
+                self.override.value = True
         else:
             self.magnetization.input_structure = None
             self.pseudo_setter.structure = None
+            self.hubbard_widget.update_widgets(None)
 
     @tl.observe("electronic_type")
     def _electronic_type_changed(self, change):

src/aiidalab_qe/app/structure/__init__.py

@@ -21,6 +21,7 @@
 
 from aiidalab_qe.app.utils import get_entry_items
 from aiidalab_qe.common import AddingTagsEditor
+from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
 
 # The Examples list of (name, file) tuple curretly passed to
 # StructureExamplesWidget.
@@ -53,7 +54,14 @@ def __init__(self, description=None, **kwargs):
         importers = [
             StructureUploadWidget(title="Upload file"),
             OptimadeQueryWidget(embedded=False),
-            StructureBrowserWidget(title="AiiDA database"),
+            StructureBrowserWidget(
+                title="AiiDA database",
+                query_types=(
+                    aiida.orm.StructureData,
+                    aiida.orm.CifData,
+                    HubbardStructureData,
+                ),
+            ),
             StructureExamplesWidget(title="From Examples", examples=Examples),
         ]
         # add plugin specific structure importers

src/aiidalab_qe/app/submission/__init__.py

@@ -368,7 +368,7 @@ def _update_process_label(self) -> dict:
             return ""
         formula = self.input_structure.get_formula()
         properties = [
-            p for p in self.input_parameters["workchain"]["properties"] if p != "realx"
+            p for p in self.input_parameters["workchain"]["properties"] if p != "relax"
         ]
         relax_type = self.input_parameters["workchain"].get("relax_type")
         if relax_type != "none":

src/aiidalab_qe/common/widgets.py

@@ -26,6 +26,8 @@
 )
 from IPython.display import HTML, Javascript, clear_output, display
 from pymatgen.core.periodic_table import Element
+from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
+
 
 __all__ = [
     "CalcJobOutputFollower",
@@ -1130,6 +1132,20 @@ def update_widgets(self, change):
                 clear_output()
                 display(self.eigen_values_widget)
 
+        if isinstance(self.input_structure, HubbardStructureData):
+            self.set_parameters_from_hubbardstructure(self.input_structure)
+
+    def set_parameters_from_hubbardstructure(self, hubbard_structure):
+        hubbard_parameters = hubbard_structure.hubbard.dict()["parameters"]
+        parameters = {
+            f"{hubbard_structure.sites[item['atom_index']].kind_name} - {item['atom_manifold']}": item[
+                "value"
+            ]
+            for item in hubbard_parameters
+        }
+        self.set_hubbard_widget(parameters)
+        self.activate_hubbard.value = True
+
     def toggle_hubbard_widgets(self, change):
         """
         Toggle the visibility of the Hubbard widgets based on the value of check box.
@@ -1251,13 +1267,14 @@ def reset(self):
         """Reset the widget."""
         self.activate_hubbard.value = False
         self.eigenvalues_label.value = False
-        self.input_structure = None
         self.hubbard_widget = self.create_hubbard_widget()
         self.eigen_values_widget = self.create_eigenvalues_widget()
         with self.hubbard_widget_out:
             clear_output()
         with self.eigen_values_widget_out:
             clear_output()
+        if isinstance(self.input_structure, HubbardStructureData):
+            self.set_parameters_from_hubbardstructure(self.input_structure)
 
     @property
     def hubbard_dict(self) -> dict:

src/aiidalab_qe/workflows/__init__.py

@@ -141,10 +141,22 @@ def get_builder_from_protocol(
                     hubbard_type="U",
                     use_kinds=True,
                 )
-            hubbard_structure.store()
-            builder.structure = hubbard_structure
+            if hubbard_structure.hubbard == structure.hubbard:
+                builder.structure = structure
+            else:
+                hubbard_structure.store()
+                builder.structure = hubbard_structure
+
+        # No Hubbard parameters specified
         else:
-            builder.structure = structure
+            # If using a HubbardStructureData create a new StructureData
+            if isinstance(structure, HubbardStructureData):
+                temp_structure = structure.get_ase()
+                new_structure = StructureData(ase=temp_structure)
+                new_structure.store()
+                builder.structure = new_structure
+            else:
+                builder.structure = structure
         # relax
         relax_overrides = {
             "base": parameters["advanced"],