MolSSI Software Summer School
Over 50 students and instructors gathered at the Texas Advanced Computing Center (TACC) July 22-31 for the biennial MolSSI Software Summer School. We covered a broad range of topics including programming in Python and C++, version control, and code collaboration.
Students were placed into groups and completed projects where they converted a Python script which performed a simulation into a collaborative software project.
Check out the curriculum schedule below, online materials are linked where available.
Topic Schedule
July 22, 2019
- Using conda to manage environments an install packages
- Python Data Types
- Working with NumPy Arrays
- Introduction to Domain Specific Projects
- QM : Semi-empirical quantum mechanical simulation of noble gases.
- MM : Monte Carlo Simulation of a Lennard Jones Fluid
July 23, 2019
- Extending the Geometry Analysis Project using QCArchive and NumPy
- Intro to version control with git
- Code Collaboration using GitHub
July 24, 2019
July 25, 2019
- Python Package Set-up and Structure
- Creating Python modules
- Python Testing using PyTest
- Continuous Integration using Travis-CI
July 26, 2019
- C++ syntax
- Headers vs source files
- std::vector
- Eigen matrices
July 29, 2019
- Python Documentation using Sphinx and ReadTheDocs
- Binding C++ and Python with PyBind11
- Binding NumPy and Eigen
- Mixed Python/C++ packaging with setuptools
July 30, 2019
- HPC architecture
- Trends in HPC
- Processes and Threads
- Introduction to MPI using mpi4py
July 31, 2019
- Intro to Machine Learning in molecular science
- Group presentations