QC-SAP: Chemistry Framework using Common Component Architecture
Employ the infrastructure of the Common Component Architecture to develop interfaces amongst major quantum chemistry packages, creating a flexible, community-based software development environment. A specific collaboration involves the use of general purpose quality of service infrastructure developed by the CCA forum to increase usability and performance of component-based chemistry applications.
Collaboration Status: Active
TASCS Contact: Joseph P. Kenny, SNL, jpkenny@sandia.gov
Collaboration Summary: The quantum chemistry science application partnership joins developers of the General Atomic and Molecular Electronic Structure System (GAMESS), Massively Parallel Quantum Chemistry (MPQC), and NWChem packages to create a framework for collaborative development within the quantum chemistry community. Supporting both interchangeability and interoperability via a component architecture, a growing pool of components provides a comprehensive collection of tools to explore the creation of cutting edge simulations and construct traditional applications attaining the highest possible performance by employing automated tuning capabilities. This work leverages efforts within the Common Component Architecture Forum, which provides a component environment within which high performance applications can be assembled in a plug-and-play manner. The component model allows domain scientists to focus on their areas of expertise and makes the most efficient solution strategies accessible to all through common interfaces.
Collaboration Notes: Components implementing chemistry models, integral evaluators and management of multilevel parallelism are complete. Current development includes components for one-electron operators and properties, mixed quantum/classical simulations, vectorized integral evaluation and optimization. Implementation of quality of service infrastructure is in progress and a prototype application for Hartree-Fock algorithm configuration is being developed.
Collaboration Image URLs: http://hpcn-www.ca.sandia.gov/~jpkenny/pygui.html
Software Involved: GAMESS, MPQC, NWChem, TAO, TAU, Babel, CCA-Tools
Collaboration URL: http://www.cca-forum.org/~cca-chem
Partner Project URL: http://www.cca-forum.org
Partner Project Sponsorship: SciDAC Application/SAP
