1. Introduction to Basic Python Tools

1.1. Introduction

This section provides a generic introduction to some of the basic tools that are used in Python. These tools are not specific to computational chemistry, but are useful for manipulating data in general. We have included introductions to the tools that we use most frequently in our research, but this is not an exhaustive list. We encourage you to explore the Python documentation and other resources to learn more about the tools that are available. Also, this section is intended to be used for introduction/reference purposes. Do not spend too much time on this section, as the best way to learn these tools is to use them in practice. Proceed to the exercises as soon as you feel comfortable with the basics, and use this section as a reference when you need to look up how to do something specific. Other fantastic resources include Stack Overflow and ChatGPT (if you have access). We also recommend installing Github Copilot in VSCode. As a Georgia Tech student, you should have access to Copilot. Note that this introduction was written with the assistance of Copilot. Please use the AI tools responsibly as the goal of these materials is to learn, not simply have an AI complete them for you.