Utilize external resource setup notebook for code management (#986)

This PR provides a button (top-level and in step 3) that links to the new external resource setup notebook in aiidalab-home (aiidalab/aiidalab-home#188). It also removes the code setup widget buttons from the individual code selectors in step 3 (in favor of the external notebook).

src/aiidalab_qe/app/submission/__init__.py

@@ -19,7 +19,7 @@
 )
 from aiidalab_qe.common.setup_codes import QESetupWidget
 from aiidalab_qe.common.setup_pseudos import PseudosInstallWidget
-from aiidalab_qe.common.widgets import QeDependentWizardStep
+from aiidalab_qe.common.widgets import LinkButton, QeDependentWizardStep
 
 from .global_settings import GlobalResourceSettingsModel, GlobalResourceSettingsPanel
 from .model import SubmissionStepModel
@@ -135,6 +135,20 @@ def _render(self):
             (self.submission_warning_messages, "value"),
         )
 
+        self.setup_new_codes_button = LinkButton(
+            description="Setup resources",
+            link="../home/code_setup.ipynb",
+            icon="database",
+        )
+
+        self.refresh_resources_button = ipw.Button(
+            description="Refresh resources",
+            icon="refresh",
+            button_style="primary",
+            layout=ipw.Layout(width="fit-content", margin="2px 2px 12px"),
+        )
+        self.refresh_resources_button.on_click(self._refresh_resources)
+
         self.tabs = ipw.Tab(
             layout=ipw.Layout(min_height="250px"),
             selected_index=None,
@@ -146,33 +160,35 @@ def _render(self):
 
         self.children = [
             InAppGuide(identifier="submission-step"),
-            ipw.HTML("""
-                <div style="padding-top: 0px; padding-bottom: 0px">
-                    <h4>Codes</h4>
-                </div>
-            """),
             ipw.HTML("""
                 <div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px">
-                    Select the code to use for running the calculations. The codes on
+                    Select the codes to use for running the calculations. The codes on
                     the local machine (localhost) are installed by default, but you can
                     configure new ones on potentially more powerful machines by clicking
-                    on "Setup new code".
+                    on <i class="fa fa-database"></i> <b>Setup resources</b> (also at
+                    the top of the app). Make sure to click the <b>Refresh resources</b>
+                    button below after making changes to AiiDA resources to update the
+                    app resources.
                 </div>
             """),
+            ipw.HBox(
+                children=[
+                    self.setup_new_codes_button,
+                    self.refresh_resources_button,
+                ],
+                layout=ipw.Layout(grid_gap="5px"),
+            ),
             self.tabs,
             self.sssp_installation,
             self.qe_setup,
             self.submission_blocker_messages,
             self.submission_warning_messages,
             ipw.HTML("""
-                <div style="padding-top: 0px; padding-bottom: 0px">
-                    <h4>Labeling your job</h4>
-                    <p style="line-height: 140%; padding-top: 0px; padding-bottom: 10px">
-                        Label your job and provide a brief description. These details
-                        help identify the job later and make the search process easier.
-                        While optional, adding a description is recommended for better
-                        clarity.
-                    </p>
+                <div style="line-height: 140%; padding-top: 0px; padding-bottom: 10px">
+                    Label your job and provide a brief description. These details
+                    help identify the job later and make the search process easier.
+                    While optional, adding a description is recommended for better
+                    clarity.
                 </div>
             """),
             self.process_label,
@@ -277,6 +293,10 @@ def _toggle_qe_installation_widget(self):
         qe_installation_display = "none" if self._model.qe_installed else "block"
         self.qe_setup.layout.display = qe_installation_display
 
+    def _refresh_resources(self, _=None):
+        for _, model in self._model.get_models():
+            model.refresh_codes()
+
     def _update_tabs(self):
         children = []
         titles = []

src/aiidalab_qe/app/submission/global_settings/model.py

@@ -93,6 +93,7 @@ def add_global_model(
                     description=name,
                     default_calc_job_plugin=default_calc_job_plugin,
                 )
+                base_code_model.activate()
             else:
                 base_code_model = CodeModel(
                     name=name,

src/aiidalab_qe/app/submission/global_settings/setting.py

@@ -56,7 +56,6 @@ def render(self):
         self.rendered = True
 
         # Render any active codes
-        self._model.get_model("quantumespresso.pw").activate()
         for _, code_model in self._model.get_models():
             if code_model.is_active:
                 self._toggle_code(code_model)
@@ -118,14 +117,6 @@ def _render_code_widget(
                 ],
             )
 
-        def update_options(_, model=code_model):
-            model.update(self._model.DEFAULT_USER_EMAIL, refresh=True)
-
-        code_widget.code_selection.code_select_dropdown.observe(
-            update_options,
-            "options",
-        )
-
         def toggle_widget(_=None, model=code_model, widget=code_widget):
             widget = self.code_widgets[model.name]
             widget.layout.display = "block" if model.is_active else "none"

src/aiidalab_qe/app/wrapper.py

@@ -212,13 +212,21 @@ def __init__(self) -> None:
             disabled=True,
         )
 
+        self.setup_resources_link = LinkButton(
+            description="Setup resources",
+            link="../home/code_setup.ipynb",
+            icon="database",
+            disabled=True,
+        )
+
         self.controls = ipw.HBox(
             children=[
                 self.guide_toggle,
                 self.about_toggle,
                 self.calculation_history_link,
+                self.setup_resources_link,
                 self.new_workchain_link,
-            ]
+            ],
         )
         self.controls.add_class("app-controls")
 

src/aiidalab_qe/common/panel.py

@@ -219,6 +219,10 @@ def add_model(self, identifier, model):
         super().add_model(identifier, model)
         model.update(self.DEFAULT_USER_EMAIL)
 
+    def refresh_codes(self):
+        for _, code_model in self.get_models():
+            code_model.update(self.DEFAULT_USER_EMAIL, refresh=True)
+
     def update_submission_blockers(self):
         self.submission_blockers = list(self._check_submission_blockers())
 
@@ -227,6 +231,7 @@ def get_model_state(self):
             "codes": {
                 identifier: code_model.get_model_state()
                 for identifier, code_model in self.get_models()
+                if code_model.is_ready
             },
         }
 
@@ -335,7 +340,6 @@ def _render_code_widget(
         code_model.observe(
             self._on_code_resource_change,
             [
-                "options",
                 "selected",
                 "num_cpus",
                 "num_nodes",
@@ -358,6 +362,10 @@ class PluginResourceSettingsModel(ResourceSettingsModel):
 
     override = tl.Bool(False)
 
+    def add_model(self, identifier, model: CodeModel):
+        super().add_model(identifier, model)
+        model.activate()
+
     def update(self):
         """Updates the code models from the global resources.
 
@@ -370,9 +378,6 @@ def update(self):
             default_calc_job_plugin = code_model.default_calc_job_plugin
             if default_calc_job_plugin in self.global_codes:
                 code_resources: dict = self.global_codes[default_calc_job_plugin]  # type: ignore
-                options = code_resources.get("options", [])
-                if options != code_model.options:
-                    code_model.update(self.DEFAULT_USER_EMAIL, refresh=True)
                 code_model.set_model_state(code_resources)
 
     def get_model_state(self):
@@ -442,7 +447,8 @@ def render(self):
 
         # Render any active codes
         for _, code_model in self._model.get_models():
-            self._toggle_code(code_model)
+            if code_model.is_active:
+                self._toggle_code(code_model)
 
         return self.code_widgets_container
 
@@ -478,11 +484,6 @@ def _link_override_to_widget_disable(self, code_model, code_widget):
             (code_widget.num_nodes, "disabled"),
             lambda override: not override,
         )
-        ipw.dlink(
-            (code_model, "override"),
-            (code_widget.code_selection.btn_setup_new_code, "disabled"),
-            lambda override: not override,
-        )
         ipw.dlink(
             (code_model, "override"),
             (code_widget.btn_setup_resource_detail, "disabled"),

src/aiidalab_qe/common/widgets.py

@@ -687,7 +687,11 @@ def __init__(self, **kwargs):
         """Widget to setup the compute resources, which include the code,
         the number of nodes and the number of cpus.
         """
-        self.code_selection = ComputationalResourcesWidget(**kwargs)
+        self.code_selection = ComputationalResourcesWidget(
+            include_setup_widget=False,
+            fetch_codes=True,  # TODO resolve testing issues when set to `False`
+            **kwargs,
+        )
         self.code_selection.layout.width = "80%"
 
         self.num_nodes = ipw.BoundedIntText(

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -60,13 +60,6 @@ codes:
         nodes: 1
         ntasks_per_node: 2
         parallelization: {}
-      quantumespresso.xspectra:
-        code: null
-        cpus: 1
-        cpus_per_task: 1
-        max_wallclock_seconds: 43200
-        nodes: 1
-        ntasks_per_node: 1
   pdos:
     codes:
       dos: