From 654db7f1b2ada6b2a171eaa02cb5849955c1a888 Mon Sep 17 00:00:00 2001
From: srmnitc <sarath.r.menon@gmail.com>
Date: Fri, 26 Nov 2021 17:22:29 +0100
Subject: [PATCH] update example

---
 examples/example_06/analysis.ipynb | 75 ++++++++++++++++++++++++++++++
 1 file changed, 75 insertions(+)
 create mode 100644 examples/example_06/analysis.ipynb

diff --git a/examples/example_06/analysis.ipynb b/examples/example_06/analysis.ipynb
new file mode 100644
index 0000000..bdb2ba1
--- /dev/null
+++ b/examples/example_06/analysis.ipynb
@@ -0,0 +1,75 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "joined-seven",
+   "metadata": {},
+   "source": [
+    "# Example 06: Automated calculation of melting temperature"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "authorized-presentation",
+   "metadata": {},
+   "source": [
+    "In Example 03, we calculated the melting temperature for Cu. The same can be done in a fully automated way using Calphy. The input file in this case is shown below:\n",
+    "\n",
+    "```\n",
+    "element: Cu\n",
+    "mass: 63.546\n",
+    "calculations:\n",
+    "- mode: melting_temperature \n",
+    "  pressure: [0]\n",
+    "  repeat: [5, 5, 5]\n",
+    "  nsims: 1\n",
+    "\n",
+    "md:\n",
+    "  pair_style: eam/alloy\n",
+    "  pair_coeff: \"* * ../potentials/Cu01.eam.alloy Cu\"\n",
+    "  timestep: 0.001\n",
+    "  nsmall: 10000\n",
+    "  tdamp: 0.1\n",
+    "  pdamp: 0.1\n",
+    "  te: 10000\n",
+    "  ts: 15000\n",
+    "  \n",
+    "queue:\n",
+    "  scheduler: local\n",
+    "  cores: 4\n",
+    "  commands:\n",
+    "    - conda activate calphy\n",
+    "```\n",
+    "\n",
+    "There is much less information in the input file. For example, there is no need to specify the input lattice or temperature. Once the input file is set up, the calculation can be run using:\n",
+    "\n",
+    "```\n",
+    "calphy -i input.yaml\n",
+    "```\n",
+    "\n",
+    "A log file called `calphy.log`. The contents of the file after the calculation is run is shown below: "
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "calphy",
+   "language": "python",
+   "name": "calphy"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.7"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}