Porting a computational chemistry code to exascale architectures

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Ames Laboratory scientist Theresa Windus is the lead investigator of NWChemEx, a multi-National Laboratory effort to update NWChem, an open-source computational chemistry software, for use in high performance computing. 

This project was recently highlighted as part of a series from the Argonne Leadership Computing Facility, sharing best practices for preparing applications to run on the Aurora Supercomputer. 

News link: Porting a computational chemistry code to exascale architectures