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VsevolodXVsevolodX
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Merge pull request #285 from Exabyte-io/feature/SOF-7872
update: add TE convergence NB
2 parents 4ba393a + b2e9d29 commit 7d7a483

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‎other/materials_designer/workflows/Introduction.ipynb‎

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"#### 1.1.1. Hubbard U parameters via HP method. *(to be added)*\n",
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"\n",
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"### 1.2. Parameter Convergence\n",
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"#### 1.2.1. K-point / plane-wave cutoff / smearing convergence. *(to be added)*\n",
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"\n",
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"#### [1.2.1. K-point convergence.](total_energy_convergence.ipynb)\n",
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"#### 1.2.2. Plane-wave cutoff convergence. *(to be added)*\n",
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"#### 1.2.3. Smearing convergence. *(to be added)*\n",
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"\n",
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"## 2. Basics\n",
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"\n",

‎other/materials_designer/workflows/total_energy.ipynb‎

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"Authenticate in the browser and have credentials stored in environment variable \"OIDC_ACCESS_TOKEN\".\n"
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]
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},
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{
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"cell_type": "markdown",
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"id": "6",
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"metadata": {},
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"source": []
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},
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{
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"cell_type": "code",
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"execution_count": null,
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},
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"### 2.2. Initialize API Client\n"
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{
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"cell_type": "code",
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},
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"cell_type": "markdown",
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"metadata": {},
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"### 2.3. Select account to work under"
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{
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"cell_type": "code",
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{
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"cell_type": "code",
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"execution_count": null,
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"### 2.4. Select project"
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{
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"cell_type": "code",
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},
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"cell_type": "markdown",
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"## 3. Create material\n",
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{
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"cell_type": "code",
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},
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"cell_type": "markdown",
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"metadata": {},
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"### 3.2. Save material to the platform"
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{
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"cell_type": "code",
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},
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"cell_type": "markdown",
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"## 4. Create workflow and set its parameters\n",
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{
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"cell_type": "markdown",
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"### 4.2. Create workflow from standard workflows and preview it"
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{
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"### 4.3. Modify workflow (Optional)\n",
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"#### 4.3.2. Modify model and method parameters (Optional)\n",
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"#### 4.3.3. Modify important settings\n",
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"### 4.4. Save workflow to collection"
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"## 5. Create the compute configuration\n",
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"### 5.2. Create compute configuration for the job\n"
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"## 6. Create the job with material and workflow configuration\n",
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"job_response = create_job(\n",
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" api_client=client,\n",
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" materials=[saved_material],\n",
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" workflow=saved_workflow,\n",
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" workflow=workflow,\n",
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" project_id=project_id,\n",
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" owner_id=ACCOUNT_ID,\n",
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"## 7. Submit the job and monitor the status"
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"## 8. Retrieve results"
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"property_data = client.properties.get_for_job(job_id, property_name=PropertyName.scalar.total_energy.value)\n",
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"visualize_properties(property_data, title=\"Total Energy\")\n"
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