The Psi-Mag toolset is a C++ library for computational magnetism and serves as a prototype for a more general library for computational materials science (CMS). It's design is modeled and inspired by the generic programming techniques of the C++ standard template library (STL).

Because of the extensive use of generic programming the toolkit is implemented, primarily, as a collection of .h files containing many class templates.

Computational materials science (CMS) has traditionally been one of the biggest users at DOE's high performance computing (HPC) facilities and has produced some of the most efficient codes on present day HPC architectures. It is well recognized that the importance of computation in materials science is going to increase in the coming years, since most of the science is going to be concerned with the nano-scale where advanced scientific computing is required to provide insight into materials structure and properties that are not economically available in experiment. In response to these general trends the Offices of Basic Energy Science (BES) and Advanced Scientific Computing (OASCR) are launching a joint program on computational nano-science (Joint BES/OASCR workshop held in May 2002). In order to carry the present successes of CMS forward into the new area of nano-science, many research groups have stressed the need for a readily available repository of CMS codes and tools that are well documented, maintained, and efficient on modern HPC resources.

The Center for Computational Sciences (CCS) at Oak Ridge national Laboratory (ORNL) is approaching the development of CMS repository using modern object oriented (OO) and generic techniques to implement a toolset from which CMS applications can be built very efficiently. In an ideal world, where all CMS applications are implemented in terms of such a toolset, maintenance of the repository is reduced to maintenance of the toolset. In order to keep up with the rapid pace of nano-sicence, however, applications have to be entered in to the repository before appropriate extensions to the CMS toolset can be made.

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