The 2019 MolSSI Software Summer School will be held July 22-31 at The Texas Advanced Computing Center. The School will focus on early career graduate students in the computational molecular sciences (bio- and macro-molecular simulation, quantum chemistry, and materials science) whose research requires a firm foundation in software engineering and programming.
The School’s curriculum will focus on best practices in software engineering – version control, continuous integration, data management, programming paradigms, etc. – to promote reproducibility and reliability in research as well as aspects of modern high performance computing architectures and code optimization.
Agenda
Classes start each day at 9:00am and ends at 5:00pm, with lunch roughly from 12:00-1:00pm, plus morning and afternoon coffee breaks at approximately 10:30 am and 3:00pm. Sessions will consist of lectures and hands-on exercises. All students must bring their own laptops to complete the exercises.
Classes will be held at the Texas Advanced Computing Center. A shuttle will be provided for students each morning and evening to transport them from housing on UT Austin’s campus to the location (see Logistics Page).
Week 1
July 21, 2019 Student Arrival
July 22, 2019 Introduction to Python, basic git, and Domain Specific Projects
- Lead Instructor: Jessica Nash
- Co Instructors: Eliseo Marin-Rimoldi, Jonathan Moussa, Emiliano Deustua
- Special Event: Tour of TACC Data Center and Visualization Lab, Dr. Dan Stanzione, TACC Executive Director
July 23, 2019 GitHub workflows, unit testing, and Python coding style
- Lead Instructor: Jessica Nash
- Co Instructors: Eliseo Marin-Rimoldi, Jonathan Moussa, Emiliano Deustua
July 24, 2019 Object Oriented Programming and Design Patterns
- Lead Instructor: Doaa Altarawy
- Co Instructors: Samuel Ellis, Jessica Nash
July 25, 2019 Python Project Structure and Code Services
- Lead Instructor: Jessica Nash
- Co Instructors: Doaa Altarawy, Sam Ellis, Marc Riera-Rimbau
July 26, 2019 Introduction to C++
- Lead Instructor: Benjamin Pritchard
- Co Instructors: Jessica Nash, Andrew Abi-Mansour, Marc Riera-Rimbau
Weekend
July 27, 2019 Weekend - Participants on their own
July 28, 2019 Weekend - Social Event - The Punch Bowl (11310 Domain Drive, Austin, TX). See Logistics Page for more information
Week 2
July 29, 2019 C++ Binding and CMake
- Lead Instructor: Benjamin Pritchard
- Co Instructors: Jessica Nash, Daniel Smith, Andrew Abi-Mansour
July 30, 2019 Parallel Programming with OpenMP and Special Topics
- Lead Instructor: Daniel Smith
- Co Instructors: Jessica Nash, Taylor Barnes, Mojtaba Haghighatlari
July 31, 2019 Wrap-Up
- Lead Instructor: Jessica Nash
- Co Instructors: Daniel Smith, Taylor Barnes, Mojtaba Haghighatlar
August 1, 2019 No Class Last day for student departure