The 2017 MolSSI Software Summer School will be held July 24-August 2 at Virginia Tech in Blacksburg, Virginia. The School will focus on first- and second-year 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.
Before coming to the summer school please go through the setup instructions. If you need a Slack invite or have any other questions please email us (sss@molssi.org).
Agenda
Classes start each day at 9:00am and ends at 5:30pm, with lunch roughly from 12:00-1:30pm, plus morning and afternoon coffee breaks at approximately 10:30am and 3:00pm. Sessions will consist of lectures and hands-on exercises. All meetings will be held in Goodwin Hall 135 on Virginia Tech’s Campus.
Week 1
July 23rd Open Reception 5:30 - 7:30pm, South End Zone
July 24th Introduction to Numerical Python and Domain Specific Projects
- Taught by Daniel Smith, John Chodera, and Eliseo Marin-Rimoldi
July 25th GitHub Tutorial and Software “Best Practices”
- Taught by Daniel Smith and John Chodera
July 26th Collaborative Projects and Library Fundamentals
- Taught by Doaa Altarawy, Daniel Smith, and John Chodera
July 27th Computer Architecture and Introduction to C++
- Taught by Devin Matthews
July 28th Intrinsics and BLAS
- Taught by Devin Matthews
July 29th Participants are on their own
July 30th Bowling Night 7:30pm - Attendance only if registered in advance
Week 2
July 31st Binding C++ to Python
- Taught by Ben Pritchard and Daniel Smith
August 1st Shared-memory Parallel Programming with OpenMP
- Taught by Ilya Kaliman
- 6:00pm MolSSI Cook-out - Attendance is VOLUNTARY
August 2nd Introduction to Agile Sprinting and Wrap-Up
- Taught by Doaa Altarawy