SimplifyGAMESS: Lowering the Barrier to Modern Electronic Structure Theory Methods

Over the last several years, DOE has spent significant R&D resources to develop complex electronic structure chemistry codes e.g., GAMESS and NWChem) to conduct energy and environmental cleanup research ranging from predicting properties of nanoelectrodes and nanosensors to energy conversion. However, the adoption of such codes by commercial and private entities remains a challenge due to the complexities involved in deploying those codes. An easy-to-use framework that helps address those complexities will make the DOE-funded High Performance Computing codes accessible to commercial and private entities and further our Nation’s lead in Energy and Environmental Cleanup sectors. EP Analytics will develop and commercialize SimplifyGAMESS, which consists of an interactive user-facing visual front-end to GAMESS and a Software- as-a-Service SaaS) platform that together allow end-users to easily create, store, manage, visualize, orchestrate and run electronic structure calculations. By removing the excessive complexity in GAMESS deployment, SimplifyGAMESS will bring advances in electronic structure theory to thousands of academic research and commercial practitioners in the domains of energy and environmental cleanup, materials discovery and beyond. During Phase I, EPA will investigate the feasibility of developing a prototype of SimplifyGAMESS and the feasibility of integrating existing open-source frameworks and software for various components of the visual front-end and the electronic structure theory SaaS platform. During Phase II, EPA will take the SimplifyGAMESS prototyped in Phase I, perform a requirements analysis and user study to guide the development efforts to produce a fully featured solution. Increasing adoption of the electronic structure codes for commerce and science is hindered by difficulties in deploying such codes on computing platforms that are more accessible to commercial entities, such as workstations and cloud-computing environments. EP Analytics is developing and commercializing a cross-platform solution that can deploy electronic structure codes on a diverse set of resources through its Software-as-a-Service SaaS) infrastructure. While the specific target for Phase I is on GAMESS, SimplifyGAMESS can be easily extended to also support other complex computational modeling and simulation M&S) codes.