Move to App widget and call from notebook

qe.ipynb

@@ -35,168 +35,26 @@
    "outputs": [],
    "source": [
     "import ipywidgets as ipw\n",
-    "from aiida.orm import load_node\n",
-    "from aiidalab_widgets_base import (\n",
-    "    BasicCellEditor,\n",
-    "    BasicStructureEditor,\n",
-    "    OptimadeQueryWidget,\n",
-    "    StructureBrowserWidget,\n",
-    "    StructureExamplesWidget,\n",
-    "    StructureManagerWidget,\n",
-    "    StructureUploadWidget,\n",
-    "    WizardAppWidget,\n",
-    "    WizardAppWidgetStep,\n",
-    ")\n",
     "from aiidalab_widgets_base.bug_report import (\n",
     "    install_create_github_issue_exception_handler,\n",
     ")\n",
     "from importlib_resources import files\n",
+    "from IPython.display import display\n",
     "from jinja2 import Environment\n",
     "\n",
-    "from aiidalab_qe.app import static\n",
-    "from aiidalab_qe.app.common.process import QeAppWorkChainSelector\n",
-    "from aiidalab_qe.app.common.widgets import AddingTagsEditor\n",
-    "from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep\n",
-    "from aiidalab_qe.app.result import ViewQeAppWorkChainStatusAndResultsStep\n",
-    "from aiidalab_qe.app.structure import Examples, StructureSelectionStep\n",
-    "from aiidalab_qe.app.submission import SubmitQeAppWorkChainStep\n",
+    "from aiidalab_qe.app import App, static\n",
     "from aiidalab_qe.version import __version__\n",
     "\n",
-    "OptimadeQueryWidget.title = \"OPTIMADE\"  # monkeypatch\n",
-    "\n",
-    "\n",
-    "# Create the application steps\n",
-    "structure_manager_widget = StructureManagerWidget(\n",
-    "    importers=[\n",
-    "        StructureUploadWidget(title=\"Upload file\"),\n",
-    "        OptimadeQueryWidget(embedded=False),\n",
-    "        StructureBrowserWidget(title=\"AiiDA database\"),\n",
-    "        StructureExamplesWidget(title=\"From Examples\", examples=Examples),\n",
-    "    ],\n",
-    "    editors=[\n",
-    "        BasicCellEditor(title=\"Edit cell\"),\n",
-    "        BasicStructureEditor(title=\"Edit structure\"),\n",
-    "        AddingTagsEditor(title=\"Edit tags\"),\n",
-    "    ],\n",
-    "    node_class=\"StructureData\",\n",
-    "    storable=False,\n",
-    "    configuration_tabs=[\"Cell\", \"Selection\", \"Appearance\", \"Download\"],\n",
-    ")\n",
-    "structure_selection_step = StructureSelectionStep(\n",
-    "    manager=structure_manager_widget, auto_advance=True\n",
-    ")\n",
-    "configure_qe_app_work_chain_step = ConfigureQeAppWorkChainStep(auto_advance=True)\n",
-    "submit_qe_app_work_chain_step = SubmitQeAppWorkChainStep(auto_advance=True)\n",
-    "view_qe_app_work_chain_status_and_results_step = (\n",
-    "    ViewQeAppWorkChainStatusAndResultsStep()\n",
-    ")\n",
-    "\n",
-    "# Link the application steps\n",
-    "ipw.dlink(\n",
-    "    (structure_selection_step, \"state\"),\n",
-    "    (configure_qe_app_work_chain_step, \"previous_step_state\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (structure_selection_step, \"confirmed_structure\"),\n",
-    "    (submit_qe_app_work_chain_step, \"input_structure\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (structure_selection_step, \"confirmed_structure\"),\n",
-    "    (configure_qe_app_work_chain_step, \"input_structure\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (configure_qe_app_work_chain_step, \"state\"),\n",
-    "    (submit_qe_app_work_chain_step, \"previous_step_state\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (configure_qe_app_work_chain_step, \"workchain_settings\"),\n",
-    "    (submit_qe_app_work_chain_step, \"workchain_settings\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (configure_qe_app_work_chain_step, \"advanced_settings\"),\n",
-    "    (submit_qe_app_work_chain_step, \"advanced_settings\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (configure_qe_app_work_chain_step, \"pseudo_family_selector\"),\n",
-    "    (submit_qe_app_work_chain_step, \"pseudo_family_selector\"),\n",
-    ")\n",
-    "ipw.dlink(\n",
-    "    (configure_qe_app_work_chain_step, \"pseudo_setter\"),\n",
-    "    (submit_qe_app_work_chain_step, \"pseudo_setter\"),\n",
-    ")\n",
-    "\n",
-    "ipw.dlink(\n",
-    "    (submit_qe_app_work_chain_step, \"process\"),\n",
-    "    (view_qe_app_work_chain_status_and_results_step, \"process\"),\n",
-    "    transform=lambda node: node.uuid if node is not None else None,\n",
-    ")\n",
-    "\n",
-    "# Add the application steps to the application\n",
-    "app = WizardAppWidget(\n",
-    "    steps=[\n",
-    "        (\"Select structure\", structure_selection_step),\n",
-    "        (\"Configure workflow\", configure_qe_app_work_chain_step),\n",
-    "        (\"Choose computational resources\", submit_qe_app_work_chain_step),\n",
-    "        (\"Status & Results\", view_qe_app_work_chain_status_and_results_step),\n",
-    "    ]\n",
-    ")\n",
-    "\n",
-    "# Reset all subsequent steps in case that a new structure is selected\n",
-    "\n",
-    "\n",
-    "def _observe_structure_selection(change):\n",
-    "    with structure_selection_step.hold_sync():\n",
-    "        if (\n",
-    "            structure_selection_step.confirmed_structure is not None\n",
-    "            and structure_selection_step.confirmed_structure != change[\"new\"]\n",
-    "        ):\n",
-    "            app.reset()\n",
-    "\n",
-    "\n",
-    "structure_selection_step.observe(_observe_structure_selection, \"structure\")\n",
-    "\n",
-    "# Add process selection header\n",
-    "work_chain_selector = QeAppWorkChainSelector(layout=ipw.Layout(width=\"auto\"))\n",
-    "\n",
-    "\n",
-    "def _observe_process_selection(change):\n",
-    "    if change[\"old\"] == change[\"new\"]:\n",
-    "        return\n",
-    "    pk = change[\"new\"]\n",
-    "    if pk is None:\n",
-    "        app.reset()\n",
-    "        app.selected_index = 0\n",
-    "    else:\n",
-    "        process = load_node(pk)\n",
-    "        with structure_manager_widget.hold_sync():\n",
-    "            with structure_selection_step.hold_sync():\n",
-    "                app.selected_index = 3\n",
-    "                structure_manager_widget.input_structure = process.inputs.structure\n",
-    "                structure_selection_step.structure = process.inputs.structure\n",
-    "                structure_selection_step.confirmed_structure = process.inputs.structure\n",
-    "                configure_qe_app_work_chain_step.state = (\n",
-    "                    WizardAppWidgetStep.State.SUCCESS\n",
-    "                )\n",
-    "                submit_qe_app_work_chain_step.process = process\n",
-    "\n",
-    "\n",
-    "work_chain_selector.observe(_observe_process_selection, \"value\")\n",
-    "ipw.dlink(\n",
-    "    (submit_qe_app_work_chain_step, \"process\"),\n",
-    "    (work_chain_selector, \"value\"),\n",
-    "    transform=lambda node: None if node is None else node.pk,\n",
-    ")\n",
-    "\n",
     "env = Environment()\n",
     "\n",
     "template = files(static).joinpath(\"welcome.jinja\").read_text()\n",
     "style = files(static).joinpath(\"style.css\").read_text()\n",
     "welcome_message = ipw.HTML(env.from_string(template).render(style=style))\n",
     "footer = ipw.HTML(\n",
-    "    f'<p style=\"text-align:right;\">Copyright (c) 2022 AiiDAlab team (EPFL)&#8195Version: {__version__}</p>'\n",
+    "    f'<p style=\"text-align:right;\">Copyright (c) 2023 AiiDAlab team (EPFL)&#8195Version: {__version__}</p>'\n",
     ")\n",
     "\n",
-    "app_with_work_chain_selector = ipw.VBox(children=[work_chain_selector, app])\n",
+    "app_with_work_chain_selector = App(qe_auto_setup=True)\n",
     "\n",
     "output = ipw.Output()\n",
     "install_create_github_issue_exception_handler(\n",

src/aiidalab_qe/app/__init__.py

@@ -1,15 +1,7 @@
 """Package for the AiiDAlab QE app."""
 
-from .common import WorkChainSelector
-from .configuration import ConfigureQeAppWorkChainStep
-from .result import ViewQeAppWorkChainStatusAndResultsStep
-from .structure import StructureSelectionStep
-from .submission import SubmitQeAppWorkChainStep
+from .main import App
 
 __all__ = [
-    "StructureSelectionStep",
-    "ConfigureQeAppWorkChainStep",
-    "SubmitQeAppWorkChainStep",
-    "ViewQeAppWorkChainStatusAndResultsStep",
-    "WorkChainSelector",
+    "App",
 ]

src/aiidalab_qe/app/common/__init__.py

@@ -1,7 +1,10 @@
 # trigger registration of the viewer widget:
 from .node_view import CalcJobNodeViewerWidget  # noqa: F401
-from .process import WorkChainSelector
+from .process import QeAppWorkChainSelector, WorkChainSelector
+from .widgets import AddingTagsEditor
 
 __all__ = [
     "WorkChainSelector",
+    "QeAppWorkChainSelector",
+    "AddingTagsEditor",
 ]

src/aiidalab_qe/app/main.py

@@ -0,0 +1,166 @@
+# -*- coding: utf-8 -*-
+"""The main widget that shows the application in the Jupyter notebook.
+
+Authors: AiiDAlab team
+"""
+
+import ipywidgets as ipw
+from aiida.orm import load_node
+from aiidalab_widgets_base import (
+    BasicCellEditor,
+    BasicStructureEditor,
+    OptimadeQueryWidget,
+    StructureBrowserWidget,
+    StructureExamplesWidget,
+    StructureManagerWidget,
+    StructureUploadWidget,
+    WizardAppWidget,
+    WizardAppWidgetStep,
+)
+
+from aiidalab_qe.app.common import AddingTagsEditor, QeAppWorkChainSelector
+from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
+from aiidalab_qe.app.result import ViewQeAppWorkChainStatusAndResultsStep
+from aiidalab_qe.app.structure import Examples, StructureSelectionStep
+from aiidalab_qe.app.submission import SubmitQeAppWorkChainStep
+
+OptimadeQueryWidget.title = "OPTIMADE"  # monkeypatch
+
+
+class App(ipw.VBox):
+    """The main widget that combines all the application steps together."""
+
+    def __init__(self, qe_auto_setup=True):
+        # Create the application steps
+        self.structure_manager_widget = StructureManagerWidget(
+            importers=[
+                StructureUploadWidget(title="Upload file"),
+                OptimadeQueryWidget(embedded=False),
+                StructureBrowserWidget(title="AiiDA database"),
+                StructureExamplesWidget(title="From Examples", examples=Examples),
+            ],
+            editors=[
+                BasicCellEditor(title="Edit cell"),
+                BasicStructureEditor(title="Edit structure"),
+                AddingTagsEditor(title="Edit tags"),
+            ],
+            node_class="StructureData",
+            storable=False,
+            configuration_tabs=["Cell", "Selection", "Appearance", "Download"],
+        )
+        self.structure_selection_step = StructureSelectionStep(
+            manager=self.structure_manager_widget, auto_advance=True
+        )
+        self.structure_selection_step.observe(
+            self._observe_structure_selection, "structure"
+        )
+
+        self.configure_qe_app_work_chain_step = ConfigureQeAppWorkChainStep(
+            auto_advance=True
+        )
+        self.submit_qe_app_work_chain_step = SubmitQeAppWorkChainStep(
+            auto_advance=True, qe_auto_setup=qe_auto_setup
+        )
+        view_qe_app_work_chain_status_and_results_step = (
+            ViewQeAppWorkChainStatusAndResultsStep()
+        )
+
+        # Link the application steps
+        ipw.dlink(
+            (self.structure_selection_step, "state"),
+            (self.configure_qe_app_work_chain_step, "previous_step_state"),
+        )
+        ipw.dlink(
+            (self.structure_selection_step, "confirmed_structure"),
+            (self.submit_qe_app_work_chain_step, "input_structure"),
+        )
+        ipw.dlink(
+            (self.structure_selection_step, "confirmed_structure"),
+            (self.configure_qe_app_work_chain_step, "input_structure"),
+        )
+        ipw.dlink(
+            (self.configure_qe_app_work_chain_step, "state"),
+            (self.submit_qe_app_work_chain_step, "previous_step_state"),
+        )
+        ipw.dlink(
+            (self.configure_qe_app_work_chain_step, "workchain_settings"),
+            (self.submit_qe_app_work_chain_step, "workchain_settings"),
+        )
+        ipw.dlink(
+            (self.configure_qe_app_work_chain_step, "advanced_settings"),
+            (self.submit_qe_app_work_chain_step, "advanced_settings"),
+        )
+        ipw.dlink(
+            (self.configure_qe_app_work_chain_step, "pseudo_family_selector"),
+            (self.submit_qe_app_work_chain_step, "pseudo_family_selector"),
+        )
+        ipw.dlink(
+            (self.configure_qe_app_work_chain_step, "pseudo_setter"),
+            (self.submit_qe_app_work_chain_step, "pseudo_setter"),
+        )
+
+        ipw.dlink(
+            (self.submit_qe_app_work_chain_step, "process"),
+            (view_qe_app_work_chain_status_and_results_step, "process"),
+            transform=lambda node: node.uuid if node is not None else None,
+        )
+
+        # Add the application steps to the application
+        self._wizard_app_widget = WizardAppWidget(
+            steps=[
+                ("Select structure", self.structure_selection_step),
+                ("Configure workflow", self.configure_qe_app_work_chain_step),
+                ("Choose computational resources", self.submit_qe_app_work_chain_step),
+                ("Status & Results", view_qe_app_work_chain_status_and_results_step),
+            ]
+        )
+
+        # Add process selection header
+        work_chain_selector = QeAppWorkChainSelector(layout=ipw.Layout(width="auto"))
+        work_chain_selector.observe(self._observe_process_selection, "value")
+
+        ipw.dlink(
+            (self.submit_qe_app_work_chain_step, "process"),
+            (work_chain_selector, "value"),
+            transform=lambda node: None if node is None else node.pk,
+        )
+
+        super().__init__(
+            children=[
+                work_chain_selector,
+                self._wizard_app_widget,
+            ]
+        )
+
+    # Reset all subsequent steps in case that a new structure is selected
+    def _observe_structure_selection(self, change):
+        with self.structure_selection_step.hold_sync():
+            if (
+                self.structure_selection_step.confirmed_structure is not None
+                and self.structure_selection_step.confirmed_structure != change["new"]
+            ):
+                self._wizard_app_widget.reset()
+
+    def _observe_process_selection(self, change):
+        if change["old"] == change["new"]:
+            return
+        pk = change["new"]
+        if pk is None:
+            self._wizard_app_widget.reset()
+            self._wizard_app_widget.selected_index = 0
+        else:
+            process = load_node(pk)
+            with self.structure_manager_widget.hold_sync():
+                with self.structure_selection_step.hold_sync():
+                    self._wizard_app_widget.selected_index = 3
+                    self.structure_manager_widget.input_structure = (
+                        process.inputs.structure
+                    )
+                    self.structure_selection_step.structure = process.inputs.structure
+                    self.structure_selection_step.confirmed_structure = (
+                        process.inputs.structure
+                    )
+                    self.configure_qe_app_work_chain_step.state = (
+                        WizardAppWidgetStep.State.SUCCESS
+                    )
+                    self.submit_qe_app_work_chain_step.process = process