This section covers the set-up necessary for the workshop. In the first lesson, you will learn how to set up your computer for Python development, including setting up the version control software, git, creating an account on the web platform GitHub, and installing and using the conda package manager.

The second lesson will teach you how to create a Python package using the MolSSI Cookiecutter for computational molecular sciences. The MolSSI CMS Cookiecutter will create a skeletal Python package and files for testing, documentation, and continuous integration.

Lesson Title



Computer Set-Up

  • How do I set up my environment?

  • How do I set up git and GitHub?

  • What text editor should I use?

  • Use conda to create an environment and install packages.

  • Set up credentials for GitHub.

Python Package Set-Up

  • What is the layout of a Python package?

  • How can I quickly create the structure of a Python package?

  • What license should I choose for my project?

  • Explain Python package structure.

  • Use the CMS CookieCutter to build a Python package.