Support building and publishing to PYPI (#1101)

.github/workflows/python-publish.yml

@@ -0,0 +1,40 @@
+---
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+    release:
+        types: [published]
+
+permissions:
+    contents: read
+
+jobs:
+    deploy:
+
+        runs-on: ubuntu-latest
+
+        steps:
+            - uses: actions/checkout@v3
+            - name: Set up Python
+              uses: actions/setup-python@v3
+              with:
+                  python-version: 3.x
+            - name: Install dependencies
+              run: |
+                  python -m pip install --upgrade pip
+                  pip install build
+            - name: Build package
+              run: python -m build
+            - name: Publish package
+              uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
+              with:
+                  user: __token__
+                  password: ${{ secrets.PYPI_API_TOKEN }}

docs/source/_static/logo.png

@@ -0,0 +1 @@
+../../../src/aiidalab_qe/app/static/images/logo.png

docs/source/_static/logo_dark.png

@@ -0,0 +1 @@
+../../../src/aiidalab_qe/app/static/images/logo_dark.png

qe.ipynb

@@ -24,17 +24,6 @@
     "load_profile();"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "from aiidalab_widgets_base.utils.loaders import load_css\n",
-    "\n",
-    "load_css(css_path=\"src/aiidalab_qe/app/static/styles\")"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -50,43 +39,6 @@
     "    pass"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "from aiidalab_qe.app.wrapper import AppWrapperContoller, AppWrapperModel, AppWrapperView\n",
-    "\n",
-    "model = AppWrapperModel()\n",
-    "view = AppWrapperView()\n",
-    "controller = AppWrapperContoller(model, view)\n",
-    "\n",
-    "display(view)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "from aiidalab_qe.app.main import App\n",
-    "from aiidalab_widgets_base.bug_report import (\n",
-    "    install_create_github_issue_exception_handler,\n",
-    ")\n",
-    "\n",
-    "install_create_github_issue_exception_handler(\n",
-    "    view.output,\n",
-    "    url=\"https://github.com/aiidalab/aiidalab-qe/issues/new\",\n",
-    "    labels=(\"bug\", \"automated-report\"),\n",
-    ")\n",
-    "\n",
-    "app = App(qe_auto_setup=True)\n",
-    "\n",
-    "view.main.children = [app]"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -95,10 +47,13 @@
    "source": [
     "import urllib.parse as urlparse\n",
     "\n",
+    "from aiidalab_qe.app.main import QeApp\n",
+    "\n",
     "url = urlparse.urlsplit(jupyter_notebook_url)  # noqa F821\n",
     "query = urlparse.parse_qs(url.query)\n",
-    "if \"pk\" in query:\n",
-    "    app.process = query[\"pk\"][0]"
+    "pk = query[\"pk\"][0] if \"pk\" in query else None\n",
+    "\n",
+    "app = QeApp(process=pk)"
    ]
   },
   {
@@ -107,13 +62,13 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "controller.enable_controls()"
+    "app.load()"
    ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "base",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
   },

setup.cfg

@@ -51,6 +51,7 @@ dev =
 
 [options.package_data]
 aiidalab_qe.app.parameters = qeapp.yaml
+aiidalab_qe.app.static.images = *
 aiidalab_qe.app.static.styles = *.css
 aiidalab_qe.app.static.templates = *.jinja
 aiidalab_qe.app.structure.examples = *