Merge branch 'main' into fix/1001/improve_calculation_history

calculation_history.ipynb

@@ -82,8 +82,11 @@
    "source": [
     "%%capture\n",
     "from aiida import load_profile\n",
+    "from aiidalab_widgets_base.utils.loaders import load_css\n",
     "\n",
-    "load_profile()"
+    "load_profile()\n",
+    "\n",
+    "load_css(css_path=\"src/aiidalab_qe/app/static/styles\")"
    ]
   },
   {
@@ -111,7 +114,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "base",
    "language": "python",
    "name": "python3"
   },

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -124,11 +124,6 @@ def get_builder(codes, structure, parameters, **kwargs):
 def update_inputs(inputs, ctx):
     """Update the inputs using context."""
     inputs.structure = ctx.current_structure
-    inputs.nscf.pw.parameters = inputs.nscf.pw.parameters.get_dict()
-    if ctx.current_number_of_bands:
-        inputs.nscf.pw.parameters.setdefault("SYSTEM", {}).setdefault(
-            "nbnd", ctx.current_number_of_bands
-        )
 
 
 workchain_and_builder = {

start.py

@@ -2,21 +2,45 @@
 
 
 def get_start_widget(appbase, jupbase, notebase):  # noqa: ARG001
-    return ipw.HTML(
-        f"""
-        <table>
-        <tr>
-        <th style="text-align:center">Utils</th>
-        <tr>
-        <td valign="top"><ul>
-            <li><a href="{appbase}/calculation_history.ipynb" target="_blank">Calculation history</a></li>
-            <li><a href="{appbase}/plugin_list.ipynb" target="_blank">Plugins</a></li>
-        </ul></td>
-        </tr>
-        </table>
-    <div align="center">
-        <a href="{appbase}/qe.ipynb" target="_blank">
-            <img src="https://gitlab.com/QEF/q-e/raw/develop/logo.jpg" height="120px" width=243px">
-        </a>
-    </div>"""
-    )
+    return ipw.HTML(f"""
+        <div class="app-container">
+            <a href="https://www.quantum-espresso.org/" target="_blank">
+                <img
+                    src="https://gitlab.com/QEF/q-e/raw/develop/logo.jpg"
+                    height="180px"
+                    width=323px">
+            </a>
+            <div class="features">
+                <a
+                    class="feature"
+                    href="{appbase}/qe.ipynb"
+                    target="_blank">
+                    <img
+                        class="feature-logo"
+                        src="{appbase}/miscellaneous/logos/workbench.png"
+                        alt="New calculation" />
+                    <div class="feature-label">New calculation</div>
+                </a>
+                <a
+                    class="feature"
+                    href="{appbase}/calculation_history.ipynb"
+                    target="_blank">
+                    <img
+                        class="feature-logo"
+                        src="{appbase}/miscellaneous/logos/history.png"
+                        alt="Calculation history" />
+                    <div class="feature-label">Calculation History</div>
+                </a>
+                <a
+                    class="feature"
+                    href="{appbase}/plugin_list.ipynb"
+                    target="_blank">
+                    <img
+                        class="feature-logo"
+                        src="{appbase}/miscellaneous/logos/plugins.png"
+                        alt="Plugin store" />
+                    <div class="feature-label">Plugin store</div>
+                </a>
+            </div>
+        </div>
+    """)