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


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 to run the process efficiently on tens to hundreds of thousands of processors.


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