Add missing features in resource settings tabs (#946)

This PR looks to clean up the recently implemented plugin-based tab system in the resources/submission step (#939).
The idea is to leverage the newly developed abstraction in #945 to encapsulate the behavior of ANY resource settings panel, leaving the global resource settings panel to override based on its unique added features.

A few added items addressed in this PR:

- PW code parallelization widget syncing between tabs
- Support for syncing newly setup codes
- Warning notification for overridden plugin resources
- Syncing back with global resources on un-override

src/aiidalab_qe/app/configuration/__init__.py

@@ -56,7 +56,7 @@ def __init__(self, model: ConfigurationStepModel, **kwargs):
             lambda structure: ""
             if structure
             else """
-                <div class="alert alert-info">
+                <div class="alert alert-danger">
                     <b>Please set the input structure first.</b>
                 </div>
             """,

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

@@ -8,6 +8,7 @@
 
 
 class AdvancedCalculationSubSettingsModel(Model):
+    identifier = "sub"
     dependencies = []
 
     loaded_from_process = tl.Bool(False)
@@ -33,12 +34,10 @@ def reset(self):
 
 
 class AdvancedConfigurationSubSettingsPanel(ipw.VBox, t.Generic[M]):
-    identifier = "sub"
-
     def __init__(self, model: M, **kwargs):
         from aiidalab_qe.common.widgets import LoadingWidget
 
-        self.loading_message = LoadingWidget(f"Loading {self.identifier} settings")
+        self.loading_message = LoadingWidget(f"Loading {model.identifier} settings")
 
         super().__init__(
             layout={"justify_content": "space-between", **kwargs.get("layout", {})},

src/aiidalab_qe/app/configuration/model.py

@@ -86,7 +86,7 @@ def update(self):
     def get_model_state(self):
         parameters = {
             identifier: model.get_model_state()
-            for identifier, model in self._models.items()
+            for identifier, model in self.get_models()
             if model.include
         }
         parameters["workchain"] |= {
@@ -100,7 +100,7 @@ def set_model_state(self, parameters):
             workchain_parameters: dict = parameters.get("workchain", {})
             self.relax_type = workchain_parameters.get("relax_type")
             properties = set(workchain_parameters.get("properties", []))
-            for identifier, model in self._models.items():
+            for identifier, model in self.get_models():
                 model.include = identifier in self._default_models | properties
                 if parameters.get(identifier):
                     model.set_model_state(parameters[identifier])
@@ -111,7 +111,7 @@ def reset(self):
         self.relax_type_help = self._get_default_relax_type_help()
         self.relax_type_options = self._get_default_relax_type_options()
         self.relax_type = self._get_default_relax_type()
-        for identifier, model in self._models.items():
+        for identifier, model in self.get_models():
             if identifier not in self._default_models:
                 model.include = False
 
@@ -135,7 +135,7 @@ def _link_model(self, model: ConfigurationSettingsModel):
 
     def _get_properties(self):
         properties = []
-        for identifier, model in self._models.items():
+        for identifier, model in self.get_models():
             if identifier in self._default_models:
                 continue
             if model.include:

src/aiidalab_qe/app/submission/__init__.py

@@ -10,7 +10,8 @@
 
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
-from aiidalab_qe.common.panel import ResourceSettingsModel, ResourceSettingsPanel
+from aiidalab_qe.common.code import PluginCodes, PwCodeModel
+from aiidalab_qe.common.panel import PluginResourceSettingsModel, ResourceSettingsPanel
 from aiidalab_qe.common.setup_codes import QESetupWidget
 from aiidalab_qe.common.setup_pseudos import PseudosInstallWidget
 from aiidalab_widgets_base import WizardAppWidgetStep
@@ -39,10 +40,6 @@ def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
             self._on_submission,
             "confirmed",
         )
-        self._model.observe(
-            self._on_input_structure_change,
-            "input_structure",
-        )
         self._model.observe(
             self._on_input_parameters_change,
             "input_parameters",
@@ -77,22 +74,28 @@ def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
 
         self.rendered = False
 
-        global_code_model = GlobalResourceSettingsModel()
-        self.global_code_settings = GlobalResourceSettingsPanel(model=global_code_model)
-        self._model.add_model("global", global_code_model)
-        global_code_model.observe(
+        global_resources_model = GlobalResourceSettingsModel()
+        self.global_resources = GlobalResourceSettingsPanel(
+            model=global_resources_model
+        )
+        self._model.add_model("global", global_resources_model)
+        ipw.dlink(
+            (self._model, "plugin_overrides"),
+            (global_resources_model, "plugin_overrides"),
+        )
+        global_resources_model.observe(
             self._on_plugin_submission_blockers_change,
             ["submission_blockers"],
         )
-        global_code_model.observe(
+        global_resources_model.observe(
             self._on_plugin_submission_warning_messages_change,
             ["submission_warning_messages"],
         )
 
         self.settings = {
-            "global": self.global_code_settings,
+            "global": self.global_resources,
         }
-        self._fetch_plugin_settings()
+        self._fetch_plugin_resource_settings()
 
         self._install_sssp(qe_auto_setup)
         self._set_up_qe(qe_auto_setup)
@@ -197,9 +200,7 @@ def submit(self, _=None):
         self._model.confirm()
 
     def reset(self):
-        with self.hold_trait_notifications():
-            self._model.reset()
-            self._model.set_selected_codes()
+        self._model.reset()
 
     @tl.observe("previous_step_state")
     def _on_previous_step_state_change(self, _):
@@ -211,14 +212,15 @@ def _on_tab_change(self, change):
         tab: ResourceSettingsPanel = self.tabs.children[tab_index]  # type: ignore
         tab.render()
 
-    def _on_input_structure_change(self, _):
-        """"""
-
     def _on_input_parameters_change(self, _):
-        self._model.update_active_models()
-        self._update_tabs()
         self._model.update_process_label()
+        self._model.update_plugin_inclusion()
+        self._model.update_plugin_overrides()
         self._model.update_submission_blockers()
+        self._update_tabs()
+
+    def _on_plugin_overrides_change(self, _):
+        self._model.update_plugin_overrides()
 
     def _on_plugin_submission_blockers_change(self, _):
         self._model.update_submission_blockers()
@@ -237,16 +239,13 @@ def _on_submission_blockers_change(self, _):
         self._model.update_submission_blocker_message()
         self._update_state()
 
-    def _on_submission_warning_change(self, _):
-        self._model.update_submission_warning_message()
-
     def _on_installation_change(self, _):
         self._model.update_submission_blockers()
 
     def _on_qe_installed(self, _):
         self._toggle_qe_installation_widget()
         if self._model.qe_installed:
-            self._model.refresh_codes()
+            self._model.update()
 
     def _on_sssp_installed(self, _):
         self._toggle_sssp_installation_widget()
@@ -325,14 +324,24 @@ def _update_state(self, _=None):
         else:
             self.state = self.state.CONFIGURED
 
-    def _fetch_plugin_settings(self):
-        eps = get_entry_items("aiidalab_qe.properties", "code")
-        for identifier, data in eps.items():
+    def _fetch_plugin_resource_settings(self):
+        entries = get_entry_items("aiidalab_qe.properties", "resources")
+        codes: PluginCodes = {
+            "dft": {
+                "pw": PwCodeModel(),
+            },
+        }
+        for identifier, resources in entries.items():
             for key in ("panel", "model"):
-                if key not in data:
+                if key not in resources:
                     raise ValueError(f"Entry {identifier} is missing the '{key}' key")
-            panel = data["panel"]
-            model: ResourceSettingsModel = data["model"]()
+
+            panel = resources["panel"]
+            model: PluginResourceSettingsModel = resources["model"]()
+            model.observe(
+                self._on_plugin_overrides_change,
+                "override",
+            )
             model.observe(
                 self._on_plugin_submission_blockers_change,
                 ["submission_blockers"],
@@ -343,16 +352,11 @@ def _fetch_plugin_settings(self):
             )
             self._model.add_model(identifier, model)
 
-            def toggle_plugin(_, model=model):
-                model.update()
-                self._update_tabs()
-
-            model.observe(
-                toggle_plugin,
-                "include",
-            )
-
             self.settings[identifier] = panel(
                 identifier=identifier,
                 model=model,
             )
+
+            codes[identifier] = dict(model.get_models())
+
+        self.global_resources.set_up_codes(codes)