In this talk the addition of modern software engineering practices to two packages, VALENCE and GAMESS, and lessons learned, will be discussed. VALENCE is a Fortran 90 implementation of the Variational Subspace Valence Bond method and GAMESS is a general purpose quantum chemistry code written in Fortran 77-90/C/C++. Both are scalable quantum chemistry codes which have run on current leadership-class computers, and both have recently added in modern software engineering practices to improve portability and stability of the codes. This is especially important as the US is about to build its first exascale computer, and we wish to be able to take advantage of these resources to run more complex and insightful scientific calculations. Using exascale-level resources efficiently comes with challenges similar to those of any scientific software development—ensuring that the software is well-tested, easy to modify and extend, and able to take advantage of community standards so it can be integrated with and take advantage of other codes. These challenges will likely be more pronounced with more resources. In addition, there are the challenges of using exascale-level resources effectively, whether through algorithms that are inherently parallel, or by using workflow managers to package and execute jobs in an optimal way. I will discuss how, in preparation for more diverse architectures and exascale-level resources, we used modern software engineering, such as continuous integration, version control, containers, software-quality metrics (e.g. code coverage) and automated documentation to help maintain and improve portability, stability, and resiliency in the packages, and present lessons learned from this process. I will also discuss efforts at interoperability, such as integrating VALENCE with an electron repulsion integral package, SIMINT, and creating a library build of VALENCE, which we plan to use to integrate with codes such as NWChemEx.

Lessons learned from improving portability and stability of two scientific software packages for current and towards exascale systems

2019 Spring National Meeting

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