Psi4: A Case Study on Modernizing & Modularizing Quantum Chemistry w/ Python & C++

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The Psi4 open-source quantum chemistry project was written from the ground up with Python and C++ and will be used as an example on how to modernize and modularize programs that are typically decades old HPC Fortran programs. The Python interface allows novice users to quickly create complex instructions through the common Python syntax. In addition, developers gain access to tailored C++ libraries that allow entirely new methodologies to be written using only Python while simultaneously having the ability

SciPy 2016

SciPy 2016, the 15th annual Scientific Computing with Python conference, will be held July 11-17, 2016 in Austin, Texas. The annual SciPy Conference brings together over 650 participants from indus...