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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 (


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

July 25th GitHub Tutorial and Software “Best Practices”

July 26th Collaborative Projects and Library Fundamentals

July 27th Computer Architecture and Introduction to C++

July 28th Intrinsics and BLAS

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

August 1st Shared-memory Parallel Programming with OpenMP

August 2nd Introduction to Agile Sprinting and Wrap-Up