Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2008

Journal or Book Title

Scientific Programming

Volume

16

Issue

4

First Page

287

Last Page

296

DOI

10.3233/SPR-2008-0264

Abstract

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.

Comments

This article is from Scientific Programming 16 (2008): 287, doi:10.3233/SPR-2008-0264.

Copyright Owner

IOS Press

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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