What is Python and why use it?

All of the software you use on a regular basis is created through the use of programming languages. Programming languages allow us to write instructions to a computer. There are many different programming languages, each with their own strengths, weaknesses, and uses. Some popular programming languages you might hear about are Javascript (used on the web - any website with interactive content likely uses javascript), Python (scientific programming and many other applications), C++ (high performance applications - much of computational chemistry, self-driving cars, etc), SQL (databases), and many more.

Python is a computer programming language that has become ubiquitous in scientific programming. The Python programming language was first introduced in the year 1991, and has grown to be one of the most popular programming languages for both scientists and non-scientists. According to the 2022 Stack Overflow Developer Survey, Python is the fourth most popular programming language. Compared to other programming languages, Python is considered more intuitive to start learning and is also extremely versatile. Python can be used to build web applications, interact with databases, and calculate and analyze data. Python also has many libraries focused on science and machine learning.

In computational chemistry, we will see that we can use Python to run and analyze our simulations. We can also use some of Python's many libraries to fit data and predict properties.

Getting Started

Our initial lessons will run python interactively through a Python interpreter. We will use an environment called a Jupyter notebook. The Jupyter notebook is an environment in your browser that can be used to write an execute Python code interactively. You can view a Jupyter notebook using your browser or in some specialized text editors.

Jupyter notebooks are made up of cells. Cells can either be markdown or code cells. This cell is a Markdown Cell. Code cells have executable Python code in them. To change the type of a cell you can use the drop down option in the top window. To run code in a cell, click inside of the cell and press Shift+Enter. If the code executes successfully, the next cell will become the active cell.

Python Basics Lesson