Merge branch 'main' into docs_job_search

docs/source/conf.py

@@ -18,7 +18,7 @@
 
 # -- Project information -----------------------------------------------------
 
-version = "v24.04.0rc2"
+version = "v24.04.0rc3"
 release = f"{version}-dev"
 project = "Quantum ESPRESSO App"
 copyright_first_year = "2023"

plugin_list.ipynb

@@ -47,12 +47,14 @@
    "outputs": [],
    "source": [
     "import subprocess\n",
+    "import sys\n",
     "from threading import Thread\n",
     "\n",
     "import ipywidgets as ipw\n",
     "from IPython.display import display\n",
     "\n",
     "\n",
+    "\n",
     "def is_package_installed(package_name):\n",
     "    import importlib\n",
     "    package_name = package_name.replace('-', '_')\n",
@@ -83,12 +85,10 @@
     "    thread.join()  # Wait for the thread to finish\n",
     "\n",
     "    if process.returncode == 0 and action == \"install\":\n",
-    "        output_widget.value += \"\"\"<div style=\"background-color: #3B3B3B; color: #008000;\">Command executed successfully.</div>\"\"\"\n",
     "        install_btn.disabled = True\n",
     "        remove_btn.disabled = False\n",
     "        return True\n",
     "    elif process.returncode == 0 and action == \"remove\":\n",
-    "        output_widget.value += \"\"\"<div style=\"background-color: #3B3B3B; color: #008000;\">Command executed successfully.</div>\"\"\"\n",
     "        install_btn.disabled = False\n",
     "        remove_btn.disabled = True\n",
     "        return True\n",
@@ -97,29 +97,52 @@
     "        return False\n",
     "\n",
     "\n",
-    "def install_package(pip, github, output_container, install_btn, remove_btn, accordion, index):\n",
+    "def install_package(package_name, pip, github, output_container, message_container, install_btn, remove_btn, accordion, index):\n",
     "    if pip:\n",
     "        command = [\"pip\", \"install\", pip]\n",
     "    else:\n",
     "        command = [\"pip\", \"install\", \"git+\" + github]\n",
+    "    message_container.value = f\"\"\"<div style=\"color: #000000;\">Installing {package_name}...</div>\"\"\"\n",
     "    result = execute_command_with_output(command, output_container, install_btn, remove_btn)\n",
+    "    # if the package was installed successfully\n",
     "    if result:\n",
-    "        # restart daemon\n",
-    "        accordion.set_title(index, f\"{accordion.get_title(index)[:-2]} ✅\")\n",
-    "        command = [\"verdi\", \"daemon\", \"restart\"]\n",
-    "        subprocess.run(command, capture_output=True, shell=False)\n",
-    "\n",
-    "\n",
-    "def remove_package(package_name, output_container, install_btn, remove_btn, accordion, index):\n",
+    "        message_container.value += \"\"\"<div style=\"color: #008000;\">Initiating test to load the plugin...</div>\"\"\"\n",
+    "        # Test plugin functionality\n",
+    "        command = [sys.executable, '-m', 'aiidalab_qe', 'test-plugin', package_name]\n",
+    "        # Execute the command\n",
+    "        result = subprocess.run(command, capture_output=True, text=True)\n",
+    "        if result.returncode == 0:\n",
+    "            # restart daemon\n",
+    "            message_container.value = \"\"\"<div style=\"color: #008000;\">Loading plugin test passed.</div>\"\"\"\n",
+    "            message_container.value += \"\"\"<div style=\"color: #008000;\">Plugin installed successfully.</div>\"\"\"\n",
+    "            accordion.set_title(index, f\"{accordion.get_title(index)[:-2]} ✅\")\n",
+    "            command = [\"verdi\", \"daemon\", \"restart\"]\n",
+    "            subprocess.run(command, capture_output=True, shell=False)\n",
+    "        else:\n",
+    "            # uninstall the package\n",
+    "            message_container.value = f\"\"\"<div style=\"color: #FF0000;\">The plugin '{package_name}' was installed successfully but plugin functionality test failed: {result.stderr}. </div>\"\"\"\n",
+    "            message_container.value += \"\"\"<div style=\"color: #FF0000;\">This may be due to compatibility issues with the current AiiDAlab QEApp version. Please contact the plugin author for further assistance.</div>\"\"\"\n",
+    "            message_container.value += \"\"\"<div style=\"color: #FF0000;\">To prevent potential issues, the plugin will now be uninstalled.</div>\"\"\"\n",
+    "            remove_package(package_name, output_container, message_container, install_btn, remove_btn, accordion, index)\n",
+    "\n",
+    "\n",
+    "def remove_package(package_name, output_container, message_container, install_btn, remove_btn, accordion, index):\n",
+    "    message_container.value += f\"\"\"<div style=\"color: #FF0000;\">Removing {package_name}...</div>\"\"\"\n",
     "    package_name = package_name.replace('-', '_')\n",
     "    command = [\"pip\", \"uninstall\", \"-y\", package_name]\n",
     "    result = execute_command_with_output(command, output_container, install_btn, remove_btn, action=\"remove\")\n",
     "    if result:\n",
+    "        message_container.value += f\"\"\"<div style=\"color: #008000;\">{package_name} removed successfully.</div>\"\"\"\n",
     "        accordion.set_title(index, f\"{accordion.get_title(index)[:-2]} ☐\")\n",
     "        command = [\"verdi\", \"daemon\", \"restart\"]\n",
     "        subprocess.run(command, capture_output=True, shell=False)\n",
     "\n",
     "\n",
+    "def run_remove_button(package_name, output_container, message_container, install_btn, remove_btn, accordion, index):\n",
+    "    message_container.value = \"\"\n",
+    "    remove_package(package_name, output_container, message_container, install_btn, remove_btn, accordion, index)\n",
+    "\n",
+    "\n",
     "accordion = ipw.Accordion()\n",
     "\n",
     "for i, (plugin_name, plugin_data) in enumerate(data.items()):\n",
@@ -137,6 +160,18 @@
     "            border='2px solid #CCCCCC'\n",
     "        )\n",
     "    )\n",
+    "    # Output container with customized styling\n",
+    "    message_container = ipw.HTML(\n",
+    "        value=\"\"\"\n",
+    "        <div style=\"color: #000000; height: 100%; overflow: auto;\">\n",
+    "        </div>\n",
+    "        \"\"\",\n",
+    "        layout=ipw.Layout(\n",
+    "            max_height='250px', \n",
+    "            overflow='auto',\n",
+    "            border='2px solid #CCCCCC'\n",
+    "        )\n",
+    "    )\n",
     "    \n",
     "    details = f\"Author: {plugin_data.get('author', 'N/A')}<br>\" \\\n",
     "              f\"Description: {plugin_data.get('description', 'No description available')}<br>\"\n",
@@ -148,13 +183,14 @@
     "    install_btn = ipw.Button(description=\"Install\", button_style='success', disabled=installed)\n",
     "    remove_btn = ipw.Button(description=\"Remove\", button_style='danger', disabled=not installed)\n",
     "\n",
-    "    install_btn.on_click(lambda btn, pip=plugin_data.get('pip', None), github=plugin_data.get('github', ''), oc=output_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: install_package(pip, github, oc, ib, rb, ac, index))\n",
-    "    remove_btn.on_click(lambda btn, pn=plugin_name, oc=output_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: remove_package(pn, oc, ib, rb, ac, index))\n",
+    "    install_btn.on_click(lambda btn, pn=plugin_name, pip=plugin_data.get('pip', None), github=plugin_data.get('github', ''), oc=output_container, mc=message_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: install_package(pn, pip, github, oc, mc, ib, rb, ac, index))\n",
+    "    remove_btn.on_click(lambda btn, pn=plugin_name, oc=output_container, mc=message_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: run_remove_button(pn, oc, mc, ib, rb, ac, index))\n",
     "\n",
     "    box = ipw.VBox([\n",
     "        ipw.HTML(details),\n",
     "        ipw.HBox([install_btn, remove_btn]),\n",
-    "        output_container  # Include the output container in the VBox\n",
+    "        message_container,\n",
+    "        output_container,\n",
     "    ])\n",
     "\n",
     "    title_with_icon = f\"{plugin_name} {'✅' if installed else '☐'}\"\n",

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = aiidalab_qe
-version = 24.4.0rc2
+version = 24.4.0rc3
 description = Package for the AiiDAlab QE app
 long_description = file: README.md
 long_description_content_type = text/markdown
@@ -66,7 +66,7 @@ categories =
     quantum
 
 [bumpver]
-current_version = "v24.04.0rc2"
+current_version = "v24.04.0rc3"
 version_pattern = "v0Y.0M.PATCH[PYTAGNUM]"
 commit_message = "Bump version {old_version} -> {new_version}"
 commit = True

src/aiidalab_qe/__main__.py

@@ -1,7 +1,7 @@
 """For running the app from the command line used for post_install script."""
 
 from pathlib import Path
-
+import sys
 import click
 from aiida import load_profile
 
@@ -78,5 +78,27 @@ def download_pseudos(dest):
         raise click.ClickException(f"Failed to download pseudo potentials: {error}")
 
 
+@cli.command()
+@click.argument(
+    "plugin_name",
+    default="aiidalab_qe",
+)
+@click.option("-p", "--profile", default=_DEFAULT_PROFILE)
+def test_plugin(plugin_name, profile):
+    load_profile(profile)
+    from aiidalab_qe.app.utils import test_plugin_functionality
+
+    try:
+        success, message = test_plugin_functionality(plugin_name)
+        if success:
+            click.secho("Plugin is loaded successfully!", fg="green")
+        else:
+            click.secho(f"Failed to load plugin: {message}", fg="red", err=True)
+            sys.exit(1)  # Exit with status 1 to indicate failure
+    except Exception as error:
+        click.secho(f"Failed to load plugin: {error}", fg="red", err=True)
+        sys.exit(1)  # Exit with status 1 to indicate failure
+
+
 if __name__ == "__main__":
     cli()

src/aiidalab_qe/app/utils/__init__.py

@@ -1,10 +1,30 @@
+from importlib.metadata import distributions
+
+
+def print_error(entry_point, e):
+    print(f"\033[91mFailed to load plugin entry point {entry_point.name}.\033[0m")
+    print(
+        "\033[93mThis may be due to compatibility issues with the current QEApp version.\033[0m"
+    )
+    print("\033[93mPlease contact the plugin author for further assistance.\033[0m")
+    print(
+        "\033[93mThus, the plugin will not be available. However, you can still use the rest of the app.\033[0m"
+    )
+    print(f"\033[91mError message: {e}\033[0m\n")
+
+
 # load entry points
 def get_entries(entry_point_name="aiidalab_qe.properties"):
     from importlib.metadata import entry_points
 
     entries = {}
     for entry_point in entry_points().get(entry_point_name, []):
-        entries[entry_point.name] = entry_point.load()
+        try:
+            # Attempt to load the entry point
+            loaded_entry_point = entry_point.load()
+            entries[entry_point.name] = loaded_entry_point
+        except Exception as e:
+            print_error(entry_point, e)
 
     return entries
 
@@ -16,3 +36,48 @@ def get_entry_items(entry_point_name, item_name="outline"):
         for name, entry_point in entries.items()
         if entry_point.get(item_name, False)
     }
+
+
+def get_entry_points_for_package(
+    package_name: str, group: str = "aiidalab_qe.properties"
+):
+    """Find the entry points for the specified package"""
+    entry_points_list = []
+
+    dist = next(
+        (d for d in distributions() if d.metadata["Name"] == package_name), None
+    )
+    if not dist:
+        raise ValueError(f"Package '{package_name}' not found.")
+    # Retrieve all entry points associated with this distribution
+    if dist.entry_points:
+        for ep in dist.entry_points:
+            if ep.group == group:
+                entry_points_list.append(ep)
+    else:
+        print(f"No entry points found for package '{package_name}'.")
+    return entry_points_list
+
+
+def test_plugin_functionality(plugin_name):
+    """Test the functionality of the plugin.
+    1) loading all entry points.
+    2) check if the plugin use correct QEAppComputationalResourcesWidget
+    """
+    from aiidalab_qe.common.widgets import QEAppComputationalResourcesWidget
+
+    try:
+        eps = get_entry_points_for_package(plugin_name)
+        # check if we can load all entry points
+        for ep in eps:
+            loaded_ep = ep.load()
+            # check if the code uses the correct widget
+            for name, code in loaded_ep.get("code", {}).items():
+                if not isinstance(code, QEAppComputationalResourcesWidget):
+                    return (
+                        False,
+                        f"\nPlugin {plugin_name} code {name} must use QEAppComputationalResourcesWidget class",
+                    )
+    except Exception as e:
+        return False, f"Failed to get entry points for package {plugin_name}: {e}"
+    return True, ""