update: set pseudo

Author: VsevolodX

other/materials_designer/specific_examples/run_bandgap_workflow.ipynb

@@ -33,16 +33,33 @@
    "id": "51105b005c535ca"
   },
   {
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-06-30T17:49:35.443494Z",
+     "start_time": "2025-06-30T17:49:35.381267Z"
+    }
+   },
    "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
+   "outputs": [
+    {
+     "ename": "ModuleNotFoundError",
+     "evalue": "No module named 'mat3ra.api'",
+     "output_type": "error",
+     "traceback": [
+      "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m",
+      "\u001B[0;31mModuleNotFoundError\u001B[0m                       Traceback (most recent call last)",
+      "Cell \u001B[0;32mIn[2], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[38;5;28;01mfrom\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[38;5;21;01mmat3ra\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mapi\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[38;5;28;01mimport\u001B[39;00m ApiClient\n\u001B[1;32m      2\u001B[0m \u001B[38;5;66;03m# Log in to get the API token\u001B[39;00m\n\u001B[1;32m      3\u001B[0m auth_config \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;01mawait\u001B[39;00m ApiClient()\u001B[38;5;241m.\u001B[39mlogin()\n",
+      "\u001B[0;31mModuleNotFoundError\u001B[0m: No module named 'mat3ra.api'"
+     ]
+    }
+   ],
+   "execution_count": 2
   },
   {
    "metadata": {},
@@ -96,7 +113,7 @@
   {
    "metadata": {},
    "cell_type": "markdown",
-   "source": "## 5. Create workflow",
+   "source": "## 5. Get workflow and adjust its parameters",
    "id": "9bdd00f870caaeeb"
   },
   {
@@ -105,15 +122,12 @@
    "outputs": [],
    "execution_count": null,
    "source": [
-    "from mat3ra.wode.workflow.vasp.band_structure import create_band_structure_workflow\n",
+    "from mat3ra.wode.workflow.vasp.band_structure import BandStructureWorkflow\n",
+    "from mat3ra.wode.pseudopotentials import PseudopotentialEnum\n",
     "\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\n",
-    ")"
+    "workflow = BandStructureWorkflow()\n",
+    "workflow.set_kpoints(kpoints)\n",
+    "workflow.set_pseudopotential(PseudopotentialEnum.PAW_HSE) # elements will be set automatically based on the material"
    ],
    "id": "68d43f6c797f2fc4"
   },
@@ -129,9 +143,9 @@
    "outputs": [],
    "execution_count": null,
    "source": [
-    "from mat3ra.wode.compute import ComputeConfiguration, QueueTypes\n",
+    "from mat3ra.wode.compute import ComputeConfiguration, QueueEnum\n",
     "compute_config = ComputeConfiguration(\n",
-    "    queue = QueueTypes.OR8,\n",
+    "    queue = QueueEnum.OR8,\n",
     "    nodes = 1,\n",
     "    cores = 8,\n",
     ")"
@@ -150,9 +164,8 @@
    "outputs": [],
    "execution_count": null,
    "source": [
-    "from mat3ra.wode.job import JobConfiguration, create_job\n",
-    "job_config = JobConfiguration(workflow=band_gap_workflow, material=material, compute = compute_config)\n",
-    "job = create_job(job_config, auth_config=auth_config)\n",
+    "from mat3ra.wode.job import create_job\n",
+    "job = create_job(workflow=workflow, material=material, compute = compute_config, auth_config=auth_config)\n",
     "job.run()\n",
     "job.wait_for_complete()\n",
     "# job.check_status()\n",