MNT: produce .py from examples/workflow/qe_scf_calculation.py

Exabyte-io · Jul 4, 2023 · 0b106d9 · 0b106d9
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diff --git a/examples/workflow/qe_scf_calculation.ipynb b/examples/workflow/qe_scf_calculation.ipynb
@@ -1,13 +1,63 @@
 {
  "cells": [
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "92673fc2-8999-415b-a866-7692a3e7d682",
    "metadata": {},
    "source": [
     "# Quantum Espresso SCF calcuation via API\n"
    ]
   },
+  {
+   "attachments": {},
+   "cell_type": "markdown",
+   "id": "41378265",
+   "metadata": {},
+   "source": [
+    "# Complete Authorization Form and Initialize Settings\n",
+    "\n",
+    "This will also determine environment and set all environment variables. We determine if we are using Jupyter Notebooks or Google Colab to run this tutorial.\n",
+    "\n",
+    "If you are running this notebook from Google Colab, Colab takes ~1 min to execute the following cell.\n",
+    "\n",
+    "ACCOUNT_ID and AUTH_TOKEN - Authentication parameters needed for when making requests to [Mat3ra.com's API Endpoints](https://docs.mat3ra.com/rest-api/endpoints/).\n",
+    "\n",
+    "MATERIALS_PROJECT_API_KEY - Authentication parameter needed for when making requests to [Material Project's API](https://materialsproject.org/open)\n",
+    "\n",
+    "ORGANIZATION_ID - Authentication parameter needed for when working with collaborative accounts https://docs.mat3ra.com/collaboration/organizations/overview/\n",
+    "\n",
+    "> <span style=\"color: orange\">**NOTE**</span>: If you are running this notebook from Jupyter, the variables ACCOUNT_ID, AUTH_TOKEN, MATERIALS_PROJECT_API_KEY, and ORGANIZATION_ID should be set in the file [settings.json](../../utils/settings.json) if you need to use these variables. To obtain API token parameters, please see the following link to the documentation explaining how to get them: https://docs.mat3ra.com/accounts/ui/preferences/api/"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "62f59cb7",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# @title Authorization Form\n",
+    "ACCOUNT_ID = \"ACCOUNT_ID\"  # @param {type:\"string\"}\n",
+    "AUTH_TOKEN = \"AUTH_TOKEN\"  # @param {type:\"string\"}\n",
+    "MATERIALS_PROJECT_API_KEY = \"MATERIALS_PROJECT_API_KEY\"  # @param {type:\"string\"}\n",
+    "ORGANIZATION_ID = \"ORGANIZATION_ID\"  # @param {type:\"string\"}\n",
+    "\n",
+    "import os\n",
+    "\n",
+    "if \"COLAB_JUPYTER_IP\" in os.environ:\n",
+    "    os.environ.update(\n",
+    "        dict(\n",
+    "            ACCOUNT_ID=ACCOUNT_ID,\n",
+    "            AUTH_TOKEN=AUTH_TOKEN,\n",
+    "            MATERIALS_PROJECT_API_KEY=MATERIALS_PROJECT_API_KEY,\n",
+    "            ORGANIZATION_ID=ORGANIZATION_ID,\n",
+    "        )\n",
+    "    )\n",
+    "\n",
+    "    !GIT_BRANCH=\"dev\"; export GIT_BRANCH; curl -s \"https://raw.githubusercontent.com/Exabyte-io/api-examples/${GIT_BRANCH}/scripts/env.sh\" | bash"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": 1,

diff --git a/examples/workflow/qe_scf_calculation.py b/examples/workflow/qe_scf_calculation.py
@@ -4,6 +4,44 @@
 # # Quantum Espresso SCF calcuation via API
 # 
 
+# # Complete Authorization Form and Initialize Settings
+# 
+# This will also determine environment and set all environment variables. We determine if we are using Jupyter Notebooks or Google Colab to run this tutorial.
+# 
+# If you are running this notebook from Google Colab, Colab takes ~1 min to execute the following cell.
+# 
+# ACCOUNT_ID and AUTH_TOKEN - Authentication parameters needed for when making requests to [Mat3ra.com's API Endpoints](https://docs.mat3ra.com/rest-api/endpoints/).
+# 
+# MATERIALS_PROJECT_API_KEY - Authentication parameter needed for when making requests to [Material Project's API](https://materialsproject.org/open)
+# 
+# ORGANIZATION_ID - Authentication parameter needed for when working with collaborative accounts https://docs.mat3ra.com/collaboration/organizations/overview/
+# 
+# > <span style="color: orange">**NOTE**</span>: If you are running this notebook from Jupyter, the variables ACCOUNT_ID, AUTH_TOKEN, MATERIALS_PROJECT_API_KEY, and ORGANIZATION_ID should be set in the file [settings.json](../../utils/settings.json) if you need to use these variables. To obtain API token parameters, please see the following link to the documentation explaining how to get them: https://docs.mat3ra.com/accounts/ui/preferences/api/
+
+# In[ ]:
+
+
+# @title Authorization Form
+ACCOUNT_ID = "ACCOUNT_ID"  # @param {type:"string"}
+AUTH_TOKEN = "AUTH_TOKEN"  # @param {type:"string"}
+MATERIALS_PROJECT_API_KEY = "MATERIALS_PROJECT_API_KEY"  # @param {type:"string"}
+ORGANIZATION_ID = "ORGANIZATION_ID"  # @param {type:"string"}
+
+import os
+
+if "COLAB_JUPYTER_IP" in os.environ:
+    os.environ.update(
+        dict(
+            ACCOUNT_ID=ACCOUNT_ID,
+            AUTH_TOKEN=AUTH_TOKEN,
+            MATERIALS_PROJECT_API_KEY=MATERIALS_PROJECT_API_KEY,
+            ORGANIZATION_ID=ORGANIZATION_ID,
+        )
+    )
+
+    get_ipython().system('GIT_BRANCH="dev"; export GIT_BRANCH; curl -s "https://raw.githubusercontent.com/Exabyte-io/api-examples/${GIT_BRANCH}/scripts/env.sh" | bash')
+
+
 # In[1]: