0. Installing Python

Installation of Python

We strongly recommend following the procedure outlined here to get a working Python installation that will work with this book1 and set you up well for ongoing Python work in your chemistry career!2

  1. Download the most recent official release of Python https://www.python.org/ that is appropriate for your computer and install it. On Windows PCs, make sure to check the box to add the Python executables to your PATH during the first few screens of the installer (before clicking “Install”).

  2. After installation is complete, check to make sure that you can run IDLE (Integrated Development and Learning Environment) by finding the executable.

    • On Windows PCs, you can:
      • Find the folder “Python 3.XX in your Start menu, which should hold the IDLE program.
      • Press the Windows key on your keyboard and type IDLE, which should find it for you.
    • On Macs, you can:
      • Use the Finder to go to your Applications folder and find a folder called “Python 3.XX,” which should contain IDLE.
      • Hold the command key and press the space bar, then type IDLE, which should find it for you. Confirm that IDLE opens, then close it. Your Python installation is probably ready to go, but next you need to install a number of packages

  1. If you already use Anaconda, you should not use pip to manage libraries, as you will often see on the web. pip and Anaconda can sometimes cause conflicts that will be difficult to undo. ↩︎

  2. Macs and Linux computers often come with a copy of Python already installed, since the operating systems need it. Do not use this installation! Installing as we specify here will not conflict with the built-in Python, but using the built-in Python could cause major problems for your computer. ↩︎