update: patch property value

Author: VsevolodX

other/materials_designer/workflows/valence_band_offset.ipynb

@@ -167,7 +167,7 @@
     "os.environ[\"API_PORT\"] = \"3000\"\n",
     "os.environ[\"API_SECURE\"] = \"false\"\n",
     "os.environ[\"API_HOST\"] = \"localhost\"\n",
-    "os.environ[\"OIDC_ACCESS_TOKEN\"] = \"KD720wTfR58_CBHZjJk2oBvOwSbqlnoPYXBJdwKV1yw\""
+    "# os.environ[\"OIDC_ACCESS_TOKEN\"] = \"KD720wTfR58_CBHZjJk2oBvOwSbqlnoPYXBJdwKV1yw\""
    ]
   },
   {
@@ -660,7 +660,9 @@
     "    job_id,\n",
     "    property_name=PropertyName.scalar.valence_band_offset.value,\n",
     ")[0]\n",
-    "print(f\"Valence Band Offset (VBO) value: {vbo_value['value']:.3f} eV\")\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",
     "\n",
     "avg_esp_unit_ids = {}\n",
     "for subworkflow in workflow[\"subworkflows\"]:\n",
@@ -685,7 +687,8 @@
     "        unit_id=unit_id,\n",
     "    )[0]\n",
     "    avg_esp_results[subworkflow_name] = avg_esp_data\n",
-    "    visualize_properties(avg_esp_data, title=subworkflow_name)\n"
+    "    visualize_properties(avg_esp_data, title=subworkflow_name)\n",
+    "\n"
    ]
   },
   {
@@ -707,6 +710,8 @@
     "import matplotlib.pyplot as plt\n",
     "import numpy as np\n",
     "from scipy.stats import linregress\n",
+    "from mat3ra.prode import PropertyName\n",
+    "from utils.api import get_property_holder_for_job, update_property_holder_value\n",
     "\n",
     "interface_profile = avg_esp_results[\"BS + Avg ESP (Interface)\"]\n",
     "left_profile = avg_esp_results[\"BS + Avg ESP (interface left)\"]\n",
@@ -797,8 +802,18 @@
     "plt.show()\n",
     "\n",
     "if IS_POLAR:\n",
-    "    pass\n",
-    "    # we need to update the value for VBO in the results of the job\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",
+    "\n"
    ]
   },
   {

utils/api.py

@@ -200,6 +200,48 @@ def get_properties_for_job(client: APIClient, job_id: str, property_name: Option
     return [{**prop, "fermiEnergy": fermi_energy} for prop in properties]
 
 
+def get_property_holder_for_job(
+    client: APIClient, job_id: str, property_name: str, unit_id: Optional[str] = None
+) -> dict:
+    """
+    Fetch the first full property holder for a job/property pair.
+
+    Args:
+        client (APIClient): API client instance.
+        job_id (str): Job ID.
+        property_name (str): Property name.
+        unit_id (str, optional): Unit flowchart ID.
+
+    Returns:
+        dict: Full property holder document.
+    """
+    query = {
+        "source.info.jobId": job_id,
+        "data.name": property_name,
+    }
+    if unit_id:
+        query["source.info.unitId"] = unit_id
+    holders = client.properties.list(query=query)
+    if not holders:
+        raise ValueError(f"Property '{property_name}' not found for job '{job_id}'")
+    return holders[0]
+
+
+def update_property_holder_value(client: APIClient, property_holder_id: str, value: float) -> dict:
+    """
+    Update a scalar property's data.value.
+
+    Args:
+        client (APIClient): API client instance.
+        property_holder_id (str): Property holder ID.
+        value (float): New scalar value.
+
+    Returns:
+        dict: Server response payload.
+    """
+    return client.properties.update(property_holder_id, {"$set": {"data.value": value}})
+
+
 def create_job(
     api_client: APIClient,
     materials: List[Union[dict, Material]],