A case study in the performance and scalability of optimization algorithms
ACM Transactions on Mathematical Software (TOMS)
Component Software: Beyond Object-Oriented Programming
Component Software: Beyond Object-Oriented Programming
SC '05 Proceedings of the 2005 ACM/IEEE conference on Supercomputing
A Component Architecture for High-Performance Scientific Computing
International Journal of High Performance Computing Applications
Component framework for coupled integrated fusion plasma simulation
Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing
Tackling component interoperability in quantum chemistry software
Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing
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Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE) has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA) Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also address interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.