Best Practices Workshop at University at Buffalo

MolSSI will hold a Best Practices Workshop at The University at Buffalo on January 25 and 26, 2020. This workshop is offered at no cost to attendees and will be held in CAPEN 201 A.

MolSSI best practices provide a starting point for software development operations, and ensure that code is reliable and reproducible while decreasing long-term maintenance. At the end of this workshop, participants will have a sample Python package in GitHub repository which employs MolSSI Best Practices.

This workshop is targeted at graduate students and post docs in the computational molecular sciences (CMS) who have experience with python programming, but is open to any interested researcher.

This course is taught in the Python programming language and includes the following topics:

• Conda and Python environments
• Structuring a Python project
• Version control using git
• Code collaboration and GitHub workflows
• Online code repositories such as GitHub
• Code coverage
• Continuous integration using Travis-CI
• Documentation tools

Requirements:
Participants should bring their laptops. This workshop is for people who already have experience in the Python programming language, and would like to learn how to develop their scripts into packages others can use.  Students should be familiar with the Python language and with the Bash shell.

Registration:
To register for this workshop, fill out the form here.