MolSSI Coding Workshop

Ashley McDonald

Assistant Professor

Lee-Ping Wang

Assistant Professor

Olaseni Sode

Assistant Professor

Paul Nerenberg

Assistant Professor of Physics and Biology, Cal State LA


Molecular Sciences Software Institute (MolSSI) is pleased to announce a workshop for MERCURY attendees to learn beginning programming skills. This two-session coding workshop will be held July 16 and 17, 2019 and be open to up to 50 attendants. During the workshop you will learn some basics of running and analyzing quantum mechanics simulations using PSI4 and Jupyter notebooks, how to use GitHub as a repository for software, how to make modifications to the Python scripts, and how to submit those changes for inclusion in the GitHub repository. Paul Nerenberg (California State University, Los Angeles), Olaseni Sode (California State University, Los Angeles), Lee-Ping Wang (UC Davis), and Theresa Windus (Iowa State University) will lead you through hands-on exercises and simulations. Each student is expected to bring their own laptop and to complete an interactive, free Python tutorial before the workshop. Specific reading, software download (+ installation) instructions, and instructional materials will be provided after registration. The tentative schedule is listed below.

Tuesday, July 16


Session I

  • 9:30-10 AM: Installation help for those who need it
  • 10-10:15 AM: Intro and welcome
  • 10:15-11 AM: Lecture – Intro to quantum mechanics
  • 11:00-11:30 AM: Getting familiar with Anaconda environment using Jupyter notebooks
  • 11:30 AM-12:00 PM: Activity – Molecular Optimizations
  • 12:00-1:30 PM: LUNCH

Session II

  • 1:30-1:45 PM: Lecture – Introduction to potential energy surfaces and torsional barriers
  • 1:45-2:30 PM: Activity – Generating intramolecular torsional potential energy scans
  • 2:30-2:45 PM: Lecture – Intermolecular potential energy surface scans
  • 2:45-3:30 PM: Activity – Generating intermolecular potential energy scans
  • 3:30-3:45 PM: SNACK BREAK

Session III

  • 3:45-4:00 PM: Lecture – Link of quantum mechanics to spectral properties
  • 4:00-5:00 PM: Activity – Simulation of spectral properties
  • 6:00-7:30 PM: DINNER

Wednesday, July 17

Session IV

  • 9:00-9:30 AM: Lecture – Basics of redox chemistry and states
  • 9:30-10:45 AM: Activity – Redox simulations
  • 10:45-11:15 AM: SNACK BREAK

Session V

  • 11:15 AM-12:30 PM: Git and GitHub
  • 12:30-1:30 PM: LUNCH

Session VI

  • 1:30-3:30 PM: Putting it together
  • 3:30-3:45 PM: Wrap-up