CH40208 course outline

Welcome to CH40208 Topics in Computational Chemistry.

Week 1

Introduction to Jupyter Notebooks

• What is a Jupyter Notebook

• Using Noteable

• The Jupyter Notebook interface

Python 101

• Python first, chemistry later

• Why we encourage typing out the code examples

• Using Python as a calculator

• Getting started with strings

• Print statements

• Types

• Variables

• Arithmetic

• Lists

• Tuples

• Dictionaries

Week 2

More Python

• Functions

• Comparisons and flow control

Week 3

Working with Data

• Numpy

• Plotting

Week 4

Working with Data

• File IO

Good Practice

• Readable Python