POTLIB is an online library of global and semiglobal potential energy surface subprograms for calculating Born-Oppenheimer energies as a function of nuclear geometry. The library currently features more than 250 potential energy routines for a wide range of chemical systems. Our goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs.
Established in 1969 the CPC Program Library now contains more than 2200 programs in computational physics and chemistry. Papers describing the programs are published in the Computer Physics Communications Journal and are available online via Science Direct.
The ATLAS (Automatically Tuned Linear Algebra Software) project is an ongoing research effort focusing on applying empirical techniques in order to provide portable performance. At present, it provides C and Fortran77 interfaces to a portably efficient BLAS implementation, as well as a few routines from LAPACK.