GluCat is a library of template classes that model the universal Clifford algebras over the field of real numbers, with arbitrary dimension and arbitrary signature. It implements a model of each Clifford algebra corresponding to each non-degenerate quadratic form up to a maximum set by the user. GluCat classes are designed to be used as template parameters for other template libraries. GluCat includes the PyClical extension module for Python. This implements the Python classes index_set and clifford, which interface to corresponding C++ classes in GluCat.
FFTW is a fast C FFT library. It includes complex, real, symmetric, multidimensional, and parallel transforms, and can handle arbitrary array sizes efficiently.It is typically faster than other freely available FFT implementations, and is even competitive with vendor-tuned libraries (benchmarks are available at the homepage). To achieve this performance, it uses novel code generation and runtime self optimization techniques (along with many other tricks).
SHTns is a high-performance Spherical Harmonic Transform library. It was designed for numerical simulation (fluid flows, mhd, etc.) in spherical geometries, but can be used for any kind of problem involving scalar or vector spherical harmonics. It is very fast, thanks to careful vectorization and runtime tuning. It supports multi-threaded transforms via OpenMP. It features scalar and vector transforms, synthesis and analysis, and flexible truncation and normalization. A Python interface is included.
cclib is a Python library for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, and PC GAMESS. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayer's bond orders.
Class Library for Numbers (CLN) is a library for computations with all kinds of numbers. Its rich set of number classes includes integers, rational numbers, floating-point numbers, complex numbers, modular integers, and univariate polynomials. It implements elementary functions (also with unlimited precision), logical functions, and transcendental functions. It is designed for memory and speed efficiency as well as interoperability.