NWChemEx is a complete rewrite of the original NWChem package targeting exascale performance, modernization, reusablity, and interoperability. At the heart of this rewrite is the Simulations Development Environment (SDE), which functions as an app-store by allowing users to non-invasively control, modify, and extend NWChemEx by loading ``apps". Given the central role of self-consistent field (SCF) theories in electronic structure theory, the initial application of the SDE has been to implement SCF methodologies. This talk will focus on how the SDE's design has impacted the writing of NWChemEx's SCF. Specifically it will focus on: how the modular nature facilitates performant rapid-prototyping by allowing developers to create one-off apps that interact seamlessly with other production quality apps in the ecosystem; how nearly every aspect of the SCF is exposed to the user in a non-overwhelming manner; and how this exposure can be leveraged to obtain a level of unparalleled reproducability.

Leveraging NWChemEx's computational chemistry app store to design an exascale SCF

256th National Meeting (2018)

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