From 891ea4409d2844832dc38564781e3efff8b0c238 Mon Sep 17 00:00:00 2001
From: Ninad <bhat.ninadmb@gmail.com>
Date: Mon, 15 Jul 2024 07:05:23 +0530
Subject: [PATCH] Add initial example (#38)

---
 examples/1_Getting_Started.ipynb | 144 +++++++++++++++++++++++++++++++
 1 file changed, 144 insertions(+)
 create mode 100644 examples/1_Getting_Started.ipynb

diff --git a/examples/1_Getting_Started.ipynb b/examples/1_Getting_Started.ipynb
new file mode 100644
index 0000000..ea56a5e
--- /dev/null
+++ b/examples/1_Getting_Started.ipynb
@@ -0,0 +1,144 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Getting Started"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from atomid.annotate import AnnotateCrystal"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Read crystal structure file"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### 1. Using read_crystal_structure_file function"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "file_path = \"../tests/data/fcc/Al/no_defect/Al.cif\"\n",
+    "\n",
+    "annotate_crystal = AnnotateCrystal()\n",
+    "\n",
+    "annotate_crystal.read_crystal_structure_file(file_path)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### 2. Read file during class initiation"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "file_path = \"../tests/data/fcc/Al/no_defect/Al.cif\"\n",
+    "\n",
+    "annotate_crystal = AnnotateCrystal(file_path)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Identify Crystal Structure"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\u001b[92mCrystal structure: fcc\u001b[0m\n",
+      "\u001b[92mLattice constant: 4.05\u001b[0m\n"
+     ]
+    }
+   ],
+   "source": [
+    "annotate_crystal.identify_crystal_structure()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Annoate Crystal Structure \n",
+    "Is identified crystal structures is satisfactory add information to the knowledge graph"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "annotate_crystal.annotate_crystal_structure()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Write ouput crystal structure file"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "annotate_crystal.write_to_file(\"crystal_kg.ttl\")"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "atomid-venv",
+   "language": "python",
+   "name": "atomid-venv"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.18"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}