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Feature/SOF-7836 Update: use clusters API #270

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7993769
update: use new clusters api
VsevolodX Feb 20, 2026
42bc2e3
chore: remove dev
VsevolodX Feb 20, 2026
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53 changes: 37 additions & 16 deletions other/materials_designer/workflows/band_gap.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -465,7 +465,8 @@
"id": "34",
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@timurbazhirov timurbazhirov Feb 21, 2026 •
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Line #8.        ppn=2

Let's keep default


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"metadata": {},
"source": [
"## 6. Create the compute configuration"
"## 6. Create the compute configuration\n",
"### 6.1. Get list of clusters"
]
},
{
Expand All @@ -475,18 +476,38 @@
"metadata": {},
"outputs": [],
"source": [
"from utils.api import get_cluster_name\n",
"clusters = client.clusters.list()"
]
},
{
"cell_type": "markdown",
"id": "36",
"metadata": {},
"source": [
"### 6.2. Create compute configuration for the job"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "37",
"metadata": {},
"outputs": [],
"source": [
"from mat3ra.ide.compute import Compute, QueueName\n",
"\n",
"CLUSTER_NAME = get_cluster_name()\n",
"cluster = clusters[0]\n",
"\n",
"compute = client.jobs.build_compute_config(\n",
" cluster=CLUSTER_NAME\n",
"compute = Compute(\n",
" cluster=cluster,\n",
" queue=QueueName.D,\n",
" ppn=2\n",
")"
]
Comment on lines +497 to 506
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⚠️ Potential issue | 🟡 Minor

clusters[0] raises IndexError when no clusters are available.

client.clusters.list() could return an empty list (no clusters provisioned for the account, API error, etc.), causing an unhandled IndexError on the next line.

🛡️ Proposed guard 
 cluster = clusters[0]
+if not clusters:
+    raise RuntimeError("No clusters available for this account. Please provision a cluster first.")
+cluster = clusters[0]
🤖 Prompt for AI Agents 
Verify each finding against the current code and only fix it if needed.

In `@other/materials_designer/workflows/band_gap.ipynb` around lines 517 - 526,
The code assumes at least one cluster exists and directly indexes clusters[0],
which raises IndexError when client.clusters.list() returns an empty list; add a
guard that checks the clusters list (e.g., if not clusters or len(clusters) ==
0) before using clusters[0], and handle the empty case by raising a clear
exception or logging an error and aborting/using a fallback cluster; update the
block around the clusters variable and the Compute(...) instantiation (Compute,
cluster, QueueName.D, ppn) to only construct Compute when a valid cluster is
present.

},
{
"cell_type": "markdown",
"id": "36",
"id": "38",
"metadata": {},
"source": [
"## 7. Create the job with material and workflow configuration\n",
Expand All @@ -496,7 +517,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "37",
"id": "39",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -506,7 +527,7 @@
},
{
"cell_type": "markdown",
"id": "38",
"id": "40",
"metadata": {},
"source": [
"### 7.2. Create job"
Expand All @@ -515,7 +536,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "39",
"id": "41",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -533,7 +554,7 @@
" project_id=project_id,\n",
" prefix=JOB_NAME,\n",
" owner_id=ACCOUNT_ID,\n",
" compute=compute,\n",
" compute=compute.to_dict(),\n",
")\n",
"\n",
"job_dict = job_response[0]\n",
Expand All @@ -545,7 +566,7 @@
},
{
"cell_type": "markdown",
"id": "40",
"id": "42",
"metadata": {},
"source": [
"## 8. Submit the job and monitor the status"
Expand All @@ -554,7 +575,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "41",
"id": "43",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -564,7 +585,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "42",
"id": "44",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -575,7 +596,7 @@
},
{
"cell_type": "markdown",
"id": "43",
"id": "45",
"metadata": {},
"source": [
"## 9. Retrieve results"
Expand All @@ -584,7 +605,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "44",
"id": "46",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -598,7 +619,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "45",
"id": "47",
"metadata": {},
"outputs": [],
"source": []
Expand Down
2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ dependencies = [
# otherwise on 3.21.1 we encountered negative number of atoms during supercell generation
"ase>=3.25.0",
# Use a valid PEP 508 URL for a local file dependency: file URIs must be absolute and include three slashes
"mat3ra-api-client @ git+https://github.com/Exabyte-io/api-client.git@a329f363893ee96832b5c1a3c514ade28f0839cb",
"mat3ra-api-client @ git+https://github.com/Exabyte-io/api-client.git@141d7dba220f07844e97557dda3ee74087b38c31",
"matplotlib>=3.4.1",
"pandas>=1.5.3",
"pymatgen==2024.4.13",
Expand Down