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Merged
VsevolodX merged 7 commits into from
Feb 28, 2026
Merged

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
7ec89eb
Merge branch 'main' into feature/SOF-7836
VsevolodX Feb 26, 2026
da70d6b
update: import ide
VsevolodX Feb 26, 2026
c23430a
update: use correct cluster
VsevolodX Feb 26, 2026
3c9f538
chore: revert
VsevolodX Feb 27, 2026
8cb56b9
update: imports
VsevolodX Feb 28, 2026
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1 change: 1 addition & 0 deletions config.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -66,6 +66,7 @@ notebooks:
- name: api_examples
packages_common:
- mat3ra-standata
- mat3ra-ide
- mat3ra-api-client
- requests
- mat3ra-ade
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55 changes: 38 additions & 17 deletions other/materials_designer/workflows/band_gap.ipynb
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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",
"\n",
"CLUSTER_NAME = get_cluster_name()\n",
"clusters = client.clusters.list()\n",
"clusters"
]
},
{
"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",
"compute = client.jobs.build_compute_config(\n",
" cluster=CLUSTER_NAME\n",
"cluster = clusters[0]\n",
"compute = Compute(\n",
" cluster=cluster,\n",
" queue=QueueName.D,\n",
" ppn=1\n",
")"
]
},
{
"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": []
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6 changes: 3 additions & 3 deletions pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -8,15 +8,15 @@ dependencies = [
# ase >=3.25.0 is required for supercell to be generated,
# 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",
"matplotlib>=3.4.1",
"pandas>=1.5.3",
"pymatgen==2024.4.13",
"mat3ra-made>=2025.8.13.post0",
"mat3ra-utils>=2024.6.11.post0",
"mat3ra-wode",
"mat3ra-prode"
"mat3ra-prode",
"mat3ra-ide",
"mat3ra-api-client",
]

[project.optional-dependencies]
Expand Down