Software Summer School Lessons

This lesson by the Molecular Sciences Software Institute(MolSSI) teaches users fundamentals of scientific programming used in computational molecular sciences. The material is designed for undergraduate students, or other early career students, who have no prior programming experience. To see the full MolSSI’s education mission statement, please see here.

This lesson is under development, please report issues to the GitHub repository

Prerequisites

Students should be familiar with opening the Terminal window and creating and navigating files in bash.

Schedule

	Setup	Download files required for the lesson
00:00	1. Using conda	How can I use conda to create new environments? How can I use conda to install packages? Why should I use python environments during development?
00:18	2. Python Data Types	How can I store data in Python variables?
00:48	3. Working with Numpy Arrays	What are the differences between numpy arrays and lists? How can I use NumPy to do calculations?
01:48	4. Extending Geometry Analysis
02:48	5. Intro to version control with git	How do I use git and GitHub?
03:13	6. Code Collaboration using GitHub	How can others contribute to my project on GitHub? How can I contribute to the projects of others?
03:48	7. Python Package Set-up and Structure	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?
04:13	8. Creating modules	How can I write python code that is readable?
04:58	9. Python Testing	How is a Python module tested?
05:53	10. Continuous Integration	How can we run tests on our repos automatically?
07:23	11. Documentation	How can we document out module?
08:33	Finish

The actual schedule may vary slightly depending on the topics and exercises chosen by the instructor.