Python Scripting for the Computational Molecular Sciences
This is the GitHub repository for the Python Data and Scripting Workshop developed by The Molecular Sciences Software Institute. This website template is based on a template developed by The Software Carpentries. You can find the rendered website for this material here.
The MolSSI Python Data and Scripting workshop is designed for students who are currently involved in, or planning to start computational chemistry research. This workshop is designed to help students develop practical programming skills that will benefit their undergraduate research, and will take students through introductory programming and scripting with Python to version control and sharing their code with others. NO prior programming experience is required.
Workshop Topics
- Basic Python syntax and control structures
- Reading and writing files
- File manipulation and parsing
- Analyzing and graphing data
- Writing functions
- Creating command line programs from Python scripts
- Basic testing using PyTest
- Version control with git
- Sharing code on GitHub
Contributing
We welcome all contributions to improve the lesson! Maintainers will do their best to help you if you have any questions, concerns, or experience any difficulties along the way.
We'd like to ask you to familiarize yourself with our Contribution Guide and have a look at the more detailed guidelines on proper formatting, ways to render the lesson locally, and even how to write new episodes.
Maintainer(s)
- Jessica A. Nash (janash@vt.edu, GitHub: janash)
- Ashley Ringer McDonald
Authors
A list of contributors to the lesson can be found in AUTHORS
Citation
To cite this lesson, please consult with CITATION