update: add headers

Author: VsevolodX

other/materials_designer/specific_examples/run_bandgap_workflow.ipynb

@@ -9,44 +9,68 @@
     "\n",
     "## Process Overview\n",
     "### 1. Set up the environment and parameters.\n",
-    "### 2. Load the target material.\n",
-    "### 3. Import workflow builder and related analyzers.\n",
-    "### 4. Analyze material to get parameters for the workflow configuration.\n",
-    "### 5. Create the workflow configuration.\n",
-    "### 6. Create a job with material and workflow configuration.\n",
-    "### 7. Log in to get the API token\n",
-    "### 8. Submit the job to the server.\n",
-    "### 9. Monitor the job status and retrieve results."
+    "### 1. Log in to get the API token\n",
+    "### 1. Load the target material.\n",
+    "### 1. Import workflow builder and related analyzers.\n",
+    "### 1. Analyze material to get parameters for the workflow configuration.\n",
+    "### 1. Create the workflow configuration.\n",
+    "### 1. Create a job with material and workflow configuration.\n",
+    "### 1. Submit the job to the server.\n",
+    "### 1. Monitor the job status and retrieve results."
    ],
    "id": "ed24b225263ae3c3"
   },
   {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 1. Set up the environment and parameters",
+   "id": "598da5f8c4f507ec"
+  },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 2. Log in to get the API token",
+   "id": "51105b005c535ca"
+  },
+  {
+   "metadata": {},
    "cell_type": "code",
-   "id": "initial_id",
+   "source": [
+    "from mat3ra.api import ApiClient\n",
+    "# Log in to get the API token\n",
+    "auth_config = await ApiClient().login()"
+   ],
+   "id": "23626cb27f6e7206",
+   "outputs": [],
+   "execution_count": null
+  },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 3. Load the target material",
+   "id": "ba816c64f28f6a3d"
+  },
+  {
    "metadata": {
     "collapsed": true
    },
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
    "source": [
     "from utils.visualize import visualize_materials as visualize\n",
     "from utils.jupyterlite import load_material_from_folder\n",
     "\n",
     "material = load_material_from_folder(\"/uploads\", \"MoS2_twisted_interface_60_degrees.json\")\n",
     "visualize(material)"
    ],
-   "outputs": [],
-   "execution_count": null
+   "id": "initial_id"
   },
   {
    "metadata": {},
-   "cell_type": "code",
-   "source": [
-    "from mat3ra.api import ApiClient\n",
-    "# Log in to get the API token\n",
-    "auth_config = await ApiClient().login()"
-   ],
-   "id": "23626cb27f6e7206",
-   "outputs": [],
-   "execution_count": null
+   "cell_type": "markdown",
+   "source": "## 4. Import workflow builder and related analyzers",
+   "id": "f8d7e25a7c9cc2e"
   },
   {
    "metadata": {},
@@ -69,23 +93,36 @@
    ],
    "id": "5ead702c417eff62"
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 5. Create workflow",
+   "id": "9bdd00f870caaeeb"
+  },
   {
    "metadata": {},
    "cell_type": "code",
    "outputs": [],
    "execution_count": null,
    "source": [
-    "from mat3ra.wode.workflow.vasp import create_vasp_workflow\n",
+    "from mat3ra.wode.workflow.vasp.band_structure import create_band_structure_workflow\n",
     "\n",
-    "band_gap_workflow = create_vasp_workflow(\n",
+    "band_gap_workflow = create_band_structure_workflow(\n",
     "    material=material,\n",
     "    kpoints=kpoints,\n",
     "    cutoff=cutoff,\n",
     "    smearing=smearing,\n",
-    "    number_of_bands=number_of_bands)"
+    "    number_of_bands=number_of_bands\n",
+    ")"
    ],
    "id": "68d43f6c797f2fc4"
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 6. Create the job configuration",
+   "id": "1f15e054ddb9a08c"
+  },
   {
    "metadata": {},
    "cell_type": "code",
@@ -101,6 +138,12 @@
    ],
    "id": "60e880dc581dafe1"
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## 7. Submit the job and monitor the status",
+   "id": "8d5740e099512107"
+  },
   {
    "metadata": {},
    "cell_type": "code",