Avoid storing nodes in frontend - use UUIDs

src/aiidalab_qe/app/configuration/__init__.py

@@ -63,7 +63,7 @@ def __init__(self, model: ConfigurationStepModel, **kwargs):
 
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
 
         self.settings = {
@@ -254,7 +254,7 @@ def _fetch_plugin_calculation_settings(self):
 
             if identifier == "bands":
                 ipw.dlink(
-                    (self._model, "input_structure"),
+                    (self._model, "structure_uuid"),
                     (outline.include, "disabled"),
                     lambda _: not self._model.has_pbc,
                 )

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

@@ -79,7 +79,7 @@ def __init__(self, model: AdvancedConfigurationSettingsModel, **kwargs):
 
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
         self._model.observe(
             self._on_spin_type_change,
@@ -150,7 +150,7 @@ def _update_tabs(self):
         self.advanced_tabs.selected_index = 0
 
     def _on_advanced_tab_change(self, change):
-        tab: ConfigurationSettingsPanel = self.advanced_tabs.children[change["new"]]
+        tab: ConfigurationSettingsPanel = self.advanced_tabs.children[change["new"]]  # type: ignore
         tab.render()
 
     def _on_reset_to_defaults_button_click(self, _):

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

@@ -13,8 +13,8 @@ def __init__(self, model: ConvergenceConfigurationSettingsModel, **kwargs):
         super().__init__(model, **kwargs)
 
         self._model.observe(
-            self._on_structure_change,
-            "input_structure",
+            self._on_input_structure_change,
+            "structure_uuid",
         )
         self._model.observe(
             self._on_protocol_change,
@@ -107,7 +107,7 @@ def render(self):
             (self.kpoints_distance, "value"),
         )
         ipw.dlink(
-            (self._model, "input_structure"),
+            (self._model, "structure_uuid"),
             (self.kpoints_distance, "disabled"),
             lambda _: not self._model.has_pbc,
         )
@@ -239,7 +239,7 @@ def render(self):
 
         self.rendered = True
 
-    def _on_structure_change(self, _):
+    def _on_input_structure_change(self, _):
         self.refresh(specific="structure")
 
     def _on_protocol_change(self, _):

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

@@ -20,7 +20,7 @@ class ConvergenceConfigurationSettingsModel(
     identifier = "convergence"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
         "protocol",
     ]
 

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

@@ -14,7 +14,7 @@ def __init__(self, model: HubbardConfigurationSettingsModel, **kwargs):
 
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
         self._model.observe(
             self._on_hubbard_activation,

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

@@ -19,7 +19,7 @@ class HubbardConfigurationSettingsModel(
     identifier = "hubbard"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
     ]
 
     is_active = tl.Bool(False)
@@ -95,7 +95,7 @@ def set_active_eigenvalues(self, eigenvalues: list):
         self.has_eigenvalues = True
 
     def get_parameters_from_hubbard_structure(self):
-        hubbard_parameters = self.input_structure.hubbard.dict()["parameters"]
+        hubbard_parameters = self.input_structure.hubbard.model_dump()["parameters"]
         sites = self.input_structure.sites
         return {
             f"{sites[hp['atom_index']].kind_name} - {hp['atom_manifold']}": hp["value"]

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

@@ -27,7 +27,7 @@ def __init__(self, model: MagnetizationConfigurationSettingsModel, **kwargs):
 
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
         self._model.observe(
             self._on_electronic_type_change,
@@ -151,7 +151,7 @@ def _build_kinds_widget(self):
 
         kind_names = (
             self._model.input_structure.get_kind_names()
-            if self._model.input_structure
+            if self._model.has_structure
             else []
         )
 

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

@@ -18,7 +18,7 @@ class MagnetizationConfigurationSettingsModel(
     identifier = "magnetization"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
         "electronic_type",
         "spin_type",
         "pseudos.dictionary",

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

@@ -26,7 +26,7 @@ class AdvancedConfigurationSettingsModel(
     identifier = "advanced"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
         "workchain.protocol",
         "workchain.spin_type",
         "workchain.electronic_type",
@@ -233,7 +233,7 @@ def _set_pw_parameters(self, pw_parameters):
         control_params: dict = pw_parameters.get("CONTROL", {})
         electron_params: dict = pw_parameters.get("ELECTRONS", {})
 
-        num_atoms = len(self.input_structure.sites) if self.input_structure else 1
+        num_atoms = len(self.input_structure.sites) if self.has_structure else 1
 
         general = t.cast(
             GeneralConfigurationSettingsModel,

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

@@ -31,7 +31,7 @@ class PseudosConfigurationSettingsModel(
     identifier = "pseudos"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
         "protocol",
         "spin_orbit",
     ]
@@ -249,7 +249,7 @@ def update_cutoffs(self):
         if self.locked or not self.dictionary:
             return
 
-        kinds = self.input_structure.kinds if self.input_structure else []
+        kinds = self.input_structure.kinds if self.has_structure else []
         self.status_message = ""
 
         if self.family:

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

@@ -22,7 +22,7 @@ def __init__(self, model: PseudosConfigurationSettingsModel, **kwargs):
 
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
         self._model.observe(
             self._on_protocol_change,

src/aiidalab_qe/app/configuration/basic/basic.py

@@ -17,7 +17,7 @@ def __init__(self, model: BasicConfigurationSettingsModel, **kwargs):
         super().__init__(model, **kwargs)
         self._model.observe(
             self._on_input_structure_change,
-            "input_structure",
+            "structure_uuid",
         )
 
     def render(self):

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

@@ -20,7 +20,7 @@ class BasicConfigurationSettingsModel(
     identifier = "workchain"
 
     dependencies = [
-        "input_structure",
+        "structure_uuid",
     ]
 
     protocol_options = tl.List(

src/aiidalab_qe/app/result/__init__.py

@@ -121,7 +121,7 @@ def _post_render(self):
 
         self.toggle_controls.value = (
             "Results"
-            if (process := self._model.fetch_process_node()) and process.is_finished_ok
+            if self._model.has_process and self._model.process.is_finished_ok
             else "Status"
         )
 
@@ -152,10 +152,9 @@ def _on_state_change(self, change):
 
     def _on_previous_step_state_change(self, _):
         if self.previous_step_state is WizardAppWidgetStep.State.SUCCESS:
-            process_node = self._model.fetch_process_node()
             message = (
                 "Loading results"
-                if process_node and process_node.is_finished
+                if self._model.has_process and self._model.process.is_finished
                 else "Submitting calculation"
             )
             self.children = [LoadingWidget(message)]
@@ -203,11 +202,10 @@ def _toggle_view(self, panel: ResultsComponent):
     def _update_kill_button_layout(self):
         if not self.rendered:
             return
-        process_node = self._model.fetch_process_node()
         if (
-            not process_node
-            or process_node.is_finished
-            or process_node.is_excepted
+            not self._model.has_process
+            or self._model.process.is_finished
+            or self._model.process.is_excepted
             or self.state
             in (
                 self.State.SUCCESS,
@@ -221,8 +219,7 @@ def _update_kill_button_layout(self):
     def _update_clean_scratch_button_layout(self):
         if not self.rendered:
             return
-        process_node = self._model.fetch_process_node()
-        if process_node and process_node.is_terminated:
+        if self._model.has_process and self._model.process.is_terminated:
             self.clean_scratch_button.layout.display = "block"
         else:
             self.clean_scratch_button.layout.display = "none"
@@ -231,12 +228,12 @@ def _update_status(self):
         self._model.monitor_counter += 1
 
     def _update_state(self):
-        if not (process_node := self._model.fetch_process_node()):
+        if not self._model.has_process:
             self.state = self.State.INIT
             self._update_controls()
             return
 
-        if process_state := process_node.process_state:
+        if process_state := self._model.process.process_state:
             status = self._get_process_status(process_state.value)
         else:
             status = "Unknown"
@@ -254,9 +251,9 @@ def _update_state(self):
             ProcessState.KILLED,
         ):
             self.state = self.State.FAIL
-        elif process_node.is_failed:
+        elif self._model.process.is_failed:
             self.state = self.State.FAIL
-        elif process_node.is_finished_ok:
+        elif self._model.process.is_finished_ok:
             self.state = self.State.SUCCESS
 
         self._model.process_info = self.STATUS_TEMPLATE.format(status)

src/aiidalab_qe/app/result/components/summary/model.py

@@ -124,16 +124,15 @@ def generate_report_text(self, report_dict):
 
     def generate_failure_report(self):
         """Generate a html for reporting the failure of the `QeAppWorkChain`."""
-        process_node = self.fetch_process_node()
-        if not (process_node and process_node.exit_status):
+        if not (self.has_process and self.process.exit_status):
             return
-        final_calcjob = self._get_final_calcjob(process_node)
+        final_calcjob = self._get_final_calcjob(self.process)
         env = Environment()
         template = files(templates).joinpath("workflow_failure.jinja").read_text()
         style = files(styles).joinpath("style.css").read_text()
         self.failed_calculation_report = env.from_string(template).render(
             style=style,
-            process_report=get_workchain_report(process_node, "REPORT"),
+            process_report=get_workchain_report(self.process, "REPORT"),
             calcjob_exit_message=final_calcjob.exit_message,
         )
         self.has_failure_report = True
@@ -151,29 +150,28 @@ def _generate_report_parameters(self):
         """
         from aiida.orm.utils.serialize import deserialize_unsafe
 
-        qeapp_wc = self.fetch_process_node()
-
-        ui_parameters = qeapp_wc.base.extras.get("ui_parameters", {})
+        ui_parameters = self.process.base.extras.get("ui_parameters", {})
         if isinstance(ui_parameters, str):
             ui_parameters = deserialize_unsafe(ui_parameters)
         # Construct the report parameters needed for the report
         # drop support for old ui parameters
         if "workchain" not in ui_parameters:
             return {}
 
-        inputs = qeapp_wc.inputs
+        inputs = self.inputs
+        assert inputs.structure, "BUG! Missing structure input"  # shouldn't happen!
         structure: orm.StructureData = inputs.structure
         basic = ui_parameters["workchain"]
         advanced = ui_parameters["advanced"]
-        ctime = qeapp_wc.ctime
-        mtime = qeapp_wc.mtime
+        ctime = self.process.ctime
+        mtime = self.process.mtime
 
         report = {
             "workflow_properties": {
-                "pk": qeapp_wc.pk,
-                "uuid": str(qeapp_wc.uuid),
-                "label": qeapp_wc.label,
-                "description": qeapp_wc.description,
+                "pk": self.process.pk,
+                "uuid": str(self.process.uuid),
+                "label": self.process.label,
+                "description": self.process.description,
                 "creation_time": f"{format_time(ctime)} ({relative_time(ctime)})",
                 "modification_time": f"{format_time(mtime)} ({relative_time(mtime)})",
             },

src/aiidalab_qe/app/result/components/summary/summary.py

@@ -81,9 +81,8 @@ def _render_summary(self):
         self.has_settings_report = True
 
     def _render_download_widget(self):
-        process_node = self._model.fetch_process_node()
-        if process_node and process_node.is_terminated:
-            output_download_widget = WorkChainOutputs(node=process_node)
+        if self._model.has_process and self._model.process.is_terminated:
+            output_download_widget = WorkChainOutputs(node=self._model.process)
             output_download_widget.layout.width = "100%"
             self.output_download_container.children = [
                 self.output_download_help,

src/aiidalab_qe/app/result/model.py

@@ -26,13 +26,13 @@ def update(self):
         self._update_process_remote_folder_state()
 
     def kill_process(self):
-        if process_node := self.fetch_process_node():
-            control.kill_processes([process_node])
+        if self.has_process:
+            control.kill_processes([self.process])
 
     def clean_remote_data(self):
-        if not (process_node := self.fetch_process_node()):
+        if not self.has_process:
             return
-        for called_descendant in process_node.called_descendants:
+        for called_descendant in self.process.called_descendants:
             if isinstance(called_descendant, orm.CalcJobNode):
                 with contextlib.suppress(Exception):
                     called_descendant.outputs.remote_folder._clean()
@@ -43,11 +43,10 @@ def reset(self):
         self.process_info = ""
 
     def _update_process_remote_folder_state(self):
-        process_node = self.fetch_process_node()
-        if not (process_node and process_node.called_descendants):
+        if not (self.has_process and self.process.called_descendants):
             return
         cleaned = []
-        for called_descendant in process_node.called_descendants:
+        for called_descendant in self.process.called_descendants:
             if isinstance(called_descendant, orm.CalcJobNode):
                 with contextlib.suppress(Exception):
                     cleaned.append(called_descendant.outputs.remote_folder.is_empty)