Coding, Software Engineering, and Molecular Science − Teaching a Multidisciplinary Course to Chemistry Graduate Students
Jessica A. Nash, Benjamin P. Pritchard · ACS symposium series · 2021
This chapter describes the design and instruction of a course at the University of California, Berkeley, as part of the Master of Molecular Science and Software Engineering (MSSE) program. The course, Foundations of Programming and Software Engineering (CHEM 280), was designed to achieve learning objectives in three areas: software engineering, programming, and molecular science. Specifically, we introduced students to Python, C++, and software engineering through the development of a molecular science software project. For this project, the students applied their programming knowledge and software-development best practices to collaboratively create a Monte Carlo simulation program. At the end of the class, students were given the option to either benchmark or investigate a chemical problem using their working code. Although we designed this course for the MSSE program, we believe it is relevant and could be applied in other graduate programs in the chemical sciences, particularly for students studying computational molecular science. Here, we outline the design, materials, and instruction methods for this course.