Lift app setup above wizard initialization

qe.ipynb

@@ -60,15 +60,6 @@
     "\n",
     "app = QeApp(process=pk)"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "app.load()"
-   ]
   }
  ],
  "metadata": {

src/aiidalab_qe/app/main.py

@@ -5,15 +5,10 @@
 
 from pathlib import Path
 
-import ipywidgets as ipw
 from IPython.display import display
 
 from aiidalab_qe.app.static import styles
-from aiidalab_qe.app.wizard_app import WizardApp
 from aiidalab_qe.app.wrapper import AppWrapperContoller, AppWrapperModel, AppWrapperView
-from aiidalab_widgets_base.bug_report import (
-    install_create_github_issue_exception_handler,
-)
 from aiidalab_widgets_base.utils.loaders import load_css
 
 DEFAULT_BUG_REPORT_URL = "https://github.com/aiidalab/aiidalab-qe/issues/new"
@@ -29,64 +24,18 @@ def __init__(
     ):
         """Initialize the AiiDAlab QE application with the necessary setup."""
 
-        self.process = process
-        self.qe_auto_setup = qe_auto_setup
-        self.log_widget = None
-
         self._load_styles()
 
         # Initialize MVC components
-        self.model = AppWrapperModel()
-        self.view = AppWrapperView()
-        display(self.view)
-
-        if show_log:
-            self.log_widget = ipw.Output(
-                layout=ipw.Layout(
-                    border="solid 1px lightgray",
-                    margin="2px",
-                    padding="5px",
-                ),
-            )
-            reset_button = ipw.Button(
-                description="Clear log",
-                button_style="primary",
-                icon="trash",
-                layout=ipw.Layout(width="fit-content"),
-            )
-            reset_button.on_click(lambda _: self.log_widget.clear_output())
-            display(
-                ipw.VBox(
-                    children=[
-                        reset_button,
-                        self.log_widget,
-                    ],
-                )
-            )
+        model = AppWrapperModel()
+        model.process = process
+        model.show_log = show_log
+        model.qe_auto_setup = qe_auto_setup
+        view = AppWrapperView(show_log, bug_report_url)
+        _ = AppWrapperContoller(model, view)
 
-        # Set up bug report handling (if a URL is provided)
-        if bug_report_url:
-            install_create_github_issue_exception_handler(
-                self.log_widget if show_log else self.view.output,
-                url=bug_report_url,
-                labels=("bug", "automated-report"),
-            )
-
-        # setup UI controls
-        self.controller = AppWrapperContoller(self.model, self.view)
-        self.controller.enable_controls()
+        display(view)
 
     def _load_styles(self):
         """Load CSS styles from the static directory."""
         load_css(css_path=Path(styles.__file__).parent)
-
-    def load(self):
-        """Initialize the WizardApp and integrate the app into the main view."""
-        self.app = WizardApp(
-            qe_auto_setup=self.qe_auto_setup,
-            log_widget=self.log_widget,
-        )
-        self.view.main.children = [self.app]
-        # load a previous calculation if it is provided
-        if self.process:
-            self.app.process = self.process

src/aiidalab_qe/app/parameters/__init__.py

@@ -48,7 +48,7 @@ def recursive_merge(d1, d2):
 DEFAULT_PARAMETERS = yaml.safe_load(resources.read_text(parameters, "qeapp.yaml"))
 
 
-custom_config_file = Path.home() / ".aiidalab" / "quantumespresso" / "config.yml"
+custom_config_file = Path.home() / ".aiidalab" / "quantum-espresso" / "config.yml"
 if custom_config_file.exists():
     custom_config = yaml.safe_load(custom_config_file.read_text())
     DEFAULT_PARAMETERS = recursive_merge(DEFAULT_PARAMETERS, custom_config)

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

@@ -71,6 +71,7 @@ def _render_summary(self):
             (self._model, "failed_calculation_report"),
             (self.failed_calculation_report, "value"),
         )
+        self._model.generate_failure_report()
 
         self.children = [
             container,

src/aiidalab_qe/app/submission/__init__.py

@@ -17,8 +17,6 @@
     PluginResourceSettingsPanel,
     ResourceSettingsPanel,
 )
-from aiidalab_qe.common.setup_codes import QESetupWidget
-from aiidalab_qe.common.setup_pseudos import PseudosInstallWidget
 from aiidalab_qe.common.widgets import LinkButton, QeDependentWizardStep
 
 from .global_settings import GlobalResourceSettingsModel, GlobalResourceSettingsPanel
@@ -30,7 +28,7 @@
 class SubmitQeAppWorkChainStep(QeDependentWizardStep[SubmissionStepModel]):
     missing_information_warning = "Missing input structure and/or configuration parameters. Please set them first."
 
-    def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
+    def __init__(self, model: SubmissionStepModel, **kwargs):
         super().__init__(model=model, **kwargs)
         self._model.observe(
             self._on_submission,
@@ -47,22 +45,6 @@ def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
                 "external_submission_blockers",
             ],
         )
-        self._model.observe(
-            self._on_installation_change,
-            ["installing_sssp", "sssp_installed"],
-        )
-        self._model.observe(
-            self._on_sssp_installed,
-            "sssp_installed",
-        )
-        self._model.observe(
-            self._on_installation_change,
-            ["installing_qe", "qe_installed"],
-        )
-        self._model.observe(
-            self._on_qe_installed,
-            "qe_installed",
-        )
 
         global_resources_model = GlobalResourceSettingsModel()
         self.global_resources = GlobalResourceSettingsPanel(
@@ -87,9 +69,6 @@ def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
         }
         self._fetch_plugin_resource_settings()
 
-        self._install_sssp(qe_auto_setup)
-        self._set_up_qe(qe_auto_setup)
-
     def _render(self):
         self.process_label = ipw.Text(
             description="Label:",
@@ -179,8 +158,6 @@ def _render(self):
                 layout=ipw.Layout(grid_gap="5px"),
             ),
             self.tabs,
-            self.sssp_installation,
-            self.qe_setup,
             self.submission_blocker_messages,
             self.submission_warning_messages,
             ipw.HTML("""
@@ -235,64 +212,9 @@ def _on_submission_blockers_change(self, _):
         self._model.update_submission_blocker_message()
         self._update_state()
 
-    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.update()
-
-    def _on_sssp_installed(self, _):
-        self._toggle_sssp_installation_widget()
-
     def _on_submission(self, _):
         self._update_state()
 
-    def _install_sssp(self, qe_auto_setup):
-        self.sssp_installation = PseudosInstallWidget(auto_start=False)
-        ipw.dlink(
-            (self.sssp_installation, "busy"),
-            (self._model, "installing_sssp"),
-        )
-        ipw.dlink(
-            (self.sssp_installation, "installed"),
-            (self._model, "installing_sssp"),
-            lambda installed: not installed,
-        )
-        ipw.dlink(
-            (self.sssp_installation, "installed"),
-            (self._model, "sssp_installed"),
-        )
-        if qe_auto_setup:
-            self.sssp_installation.refresh()
-
-    def _set_up_qe(self, qe_auto_setup):
-        self.qe_setup = QESetupWidget(auto_start=False)
-        ipw.dlink(
-            (self.qe_setup, "busy"),
-            (self._model, "installing_qe"),
-        )
-        ipw.dlink(
-            (self.qe_setup, "installed"),
-            (self._model, "installing_qe"),
-            lambda installed: not installed,
-        )
-        ipw.dlink(
-            (self.qe_setup, "installed"),
-            (self._model, "qe_installed"),
-        )
-        if qe_auto_setup:
-            self.qe_setup.refresh()
-
-    def _toggle_sssp_installation_widget(self):
-        sssp_installation_display = "none" if self._model.sssp_installed else "block"
-        self.sssp_installation.layout.display = sssp_installation_display
-
-    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()

src/aiidalab_qe/app/submission/model.py

@@ -37,11 +37,6 @@ class SubmissionStepModel(
     submission_blocker_messages = tl.Unicode("")
     submission_warning_messages = tl.Unicode("")
 
-    installing_qe = tl.Bool(False)
-    installing_sssp = tl.Bool(False)
-    qe_installed = tl.Bool(allow_none=True)
-    sssp_installed = tl.Bool(allow_none=True)
-
     plugin_overrides = tl.List(tl.Unicode())
 
     confirmation_exceptions = [
@@ -50,10 +45,6 @@ class SubmissionStepModel(
         "external_submission_blockers",
         "submission_blocker_messages",
         "submission_warning_messages",
-        "installing_qe",
-        "installing_sssp",
-        "qe_installed",
-        "sssp_installed",
     ]
 
     def __init__(self, *args, **kwargs):
@@ -153,16 +144,15 @@ def update_plugin_overrides(self):
         ]
 
     def update_submission_blockers(self):
-        submission_blockers = list(self._check_submission_blockers())
+        submission_blockers = []
         for _, model in self.get_models():
             submission_blockers += model.submission_blockers
         self.internal_submission_blockers = submission_blockers
 
     def update_submission_warnings(self):
-        submission_warning_messages = self._check_submission_warnings()
-        for _, model in self.get_models():
-            submission_warning_messages += model.submission_warning_messages
-        self.submission_warning_messages = submission_warning_messages
+        self.submission_warning_messages = "".join(
+            model.submission_warning_messages for _, model in self.get_models()
+        )  # type: ignore
 
     def update_submission_blocker_message(self):
         blockers = self.internal_submission_blockers + self.external_submission_blockers
@@ -292,14 +282,3 @@ def _create_builder(self, parameters) -> ProcessBuilderNamespace:
         builder.relax.base.pw.parallelization = orm.Dict(dict=parallelization)
 
         return builder
-
-    def _check_submission_blockers(self):
-        if self.installing_qe or self.installing_sssp:
-            yield "Background setup processes must finish."
-
-        if not self.sssp_installed:
-            yield "The SSSP library is not installed."
-
-    def _check_submission_warnings(self):
-        """Check for any warnings that should be displayed to the user."""
-        return ""

src/aiidalab_qe/app/wizard_app.py

@@ -23,7 +23,7 @@ class WizardApp(ipw.VBox):
     # The PK or UUID of the work chain node.
     process = tl.Union([tl.Unicode(), tl.Int()], allow_none=True)
 
-    def __init__(self, qe_auto_setup=True, **kwargs):
+    def __init__(self, **kwargs):
         # Initialize the models
         self.structure_model = StructureStepModel()
         self.configure_model = ConfigurationStepModel()
@@ -44,7 +44,6 @@ def __init__(self, qe_auto_setup=True, **kwargs):
         self.submit_step = SubmitQeAppWorkChainStep(
             model=self.submit_model,
             auto_advance=True,
-            qe_auto_setup=qe_auto_setup,
         )
         self.results_step = ViewQeAppWorkChainStatusAndResultsStep(
             model=self.results_model,