This lesson is being piloted (Beta version)

ab initio MD: Setup

Installing Python through Anaconda

Python is a popular language for scientific computing, and great for general-purpose programming as well. Installing all of its scientific packages individually can be a bit difficult, however, so we recommend the all-in-one installer Anaconda.

Regardless of how you choose to install it, please make sure you install Python version 3.x (e.g., 3.4 is fine, 2.7 is not). Also, please set up your python environment at least a day in advance of the workshop. If you encounter problems with the installation procedure, the instructors will be available 30 minutes before the workshop begins to help you.

Windows - Video Tutorial

  1. Open the Anaconda Windows download page.
  2. Download the installer. Be sure you get the Python 3 version.
  3. Double-click the installer icon and follow the setup instructions on screen. You can use MOST of the default options. The only exception is to check the Make Anaconda the default Python option.

Mac OS X - Video Tutorial

  1. Open the Anaconda MacOS download page.
  2. Download the installer. Be sure you get the Python 3 version.
  3. Double click the installer icon and follow the setup instructions. You can use all of the default options.

Obtain lesson materials

  1. Put link to download materials here.
  2. Create a folder called cms-workshop on your Desktop.
  3. Move the downloaded materials to the new folder.
  4. Unzip the file.

Open the Terminal Window

Start a Jupyter notebook

In the Terminal window, type

$ jupyter notebook

It may take a few seconds to load the page, especially if it is the first time you have ever used the jupyter notebook, so don’t panic if nothing loads for a few seconds. Then a new window should open in your default internet browser. Use the file navigation window to navigate to the cms-workshop folder. In the upper right hand corner, click New, then choose Python 3 from the dropdown list. You’re ready to go!