ONETEP is a software program for large-scale quantum chemistry simulations which provides solutions to challenging chemistry problems such as the development of new materials, catalysis and drug design.
We enabled ONETEP to use the Modern Fortran interface to the FFTW library, allowing it to be used on emergent HPC platforms and allowing the developers to more easily take advantage of GPU technologies. The key benefit of the project was a refactored codebase, allowing the Modern Fortran interface to the FFTW library to be used, improving maintainability by allowing the size and complexity of the code to be reduced and future-proofing it against deprecation of the old interface.
“This will reduce computational resources required for electronic structure calculations performed with ONETEP, reducing time to solution and increasing science per watt of energy spent”
Professor Chris Skylaris
Computational Chemistry, School of Chemistry and Chemical Engineering