update: cleanup

Author: VsevolodX

other/materials_designer/workflows/valence_band_offset.ipynb

@@ -641,13 +641,11 @@
     "job_data = client.jobs.get(job_id)\n",
     "workflow = job_data[\"workflow\"]\n",
     "\n",
-    "vbo_value = client.properties.get_for_job(\n",
+    "vbo_value_non_polar = client.properties.get_for_job(\n",
     "    job_id,\n",
     "    property_name=PropertyName.scalar.valence_band_offset.value,\n",
     ")[0]\n",
-    "workflow_vbo_value = float(vbo_value[\"value\"])\n",
-    "display_vbo_value = workflow_vbo_value\n",
-    "print(f\"Workflow Valence Band Offset (VBO) value: {workflow_vbo_value:.3f} eV\")\n",
+    "print(f\"Workflow Valence Band Offset (VBO) value: {float(vbo_value_non_polar['value']):.3f} eV\")\n",
     "\n",
     "avg_esp_unit_ids = {}\n",
     "for subworkflow in workflow[\"subworkflows\"]:\n",
@@ -754,15 +752,15 @@
     "Va_bulk_left, _, _ = fit_and_average(X_left, Y_left, slab1_start_left, slab1_end_left)\n",
     "Vb_bulk_right, _, _ = fit_and_average(X_right, Y_right, slab2_start_right, slab2_end_right)\n",
     "\n",
-    "polar_vbo = (Vb_interface - Va_interface) - (Vb_bulk_right - Va_bulk_left)\n",
+    "vbo_value_polar = (Vb_interface - Va_interface) - (Vb_bulk_right - Va_bulk_left)\n",
     "\n",
     "print(f\"Interface ESP slab 1: {Va_interface:.3f} eV\")\n",
     "print(f\"Interface ESP slab 2: {Vb_interface:.3f} eV\")\n",
     "print(f\"Bulk ESP left: {Va_bulk_left:.3f} eV\")\n",
     "print(f\"Bulk ESP right: {Vb_bulk_right:.3f} eV\")\n",
     "print(f\"Fit slope slab 1: {slope_a:.6f} eV/A\")\n",
     "print(f\"Fit slope slab 2: {slope_b:.6f} eV/A\")\n",
-    "print(f\"Polar post-process VBO: {polar_vbo:.3f} eV\")"
+    "print(f\"Polar post-process VBO: {vbo_value_polar:.3f} eV\")"
    ]
   },
   {
@@ -799,7 +797,7 @@
     "plt.axhline(Vb_interface, color=\"blue\", linestyle=\":\", linewidth=2, label=f\"Avg ESP Slab 2 = {Vb_interface:.3f} eV\")\n",
     "plt.xlabel(\"z-coordinate (A)\", fontsize=12)\n",
     "plt.ylabel(\"Macroscopic Average Potential (eV)\", fontsize=12)\n",
-    "plt.title(f\"Polar Interface VBO = {polar_vbo:.3f} eV\", fontsize=14, fontweight=\"bold\")\n",
+    "plt.title(f\"Polar Interface VBO = {vbo_value_polar:.3f} eV\", fontsize=14, fontweight=\"bold\")\n",
     "plt.legend(loc=\"best\", fontsize=10)\n",
     "plt.grid(True, alpha=0.3)\n",
     "plt.tight_layout()\n",
@@ -822,27 +820,15 @@
    "outputs": [],
    "source": [
     "if IS_POLAR:\n",
-    "    display_vbo_value = polar_vbo\n",
-    "    vbo_value[\"value\"] = polar_vbo\n",
     "    vbo_property_holder = get_property_holder_for_job(\n",
     "        client,\n",
     "        job_id,\n",
     "        PropertyName.scalar.valence_band_offset.value,\n",
     "    )\n",
-    "    update_property_holder_value(client, vbo_property_holder[\"_id\"], polar_vbo)\n",
-    "    print(f\"Persisted displayed Valence Band Offset (VBO) value: {display_vbo_value:.3f} eV\")\n",
-    "else:\n",
-    "    print(f\"Displayed Valence Band Offset (VBO) value: {display_vbo_value:.3f} eV\")\n",
+    "    update_property_holder_value(client, vbo_property_holder[\"_id\"], vbo_value_polar)\n",
+    "    print(f\"Persisted displayed Valence Band Offset (VBO) value: {vbo_value_polar:.3f} eV\")\n",
     "\n"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "49",
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {