Search Results for "computing"

NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time...

XtalCalculator is a FORTRAN source package for computing the primitive and reciprocal lattice vectors for the user defined lattice parameters viz a,b,c,alpha,beta,gamma. It also computes the real and reciprocal cells volumes in cubic angstrom and cubic bohr.

...Larch has been primarily developed for dealing with x-ray spectroscopic and scattering data, especially the kind of data collected at modern synchrotrons and x-ray sources. Larch is written in Python and relies heavily on the standard tools for scientific computing with Python (numpy, scipy, matplotlib, and h5py).

FLENS (Flexible Library for Efficient Numerical Solutions) is a C++ library for scientific computing. It can be considered as a very convenient and --- at the same time --- extremely efficient interface for BLAS and LAPACK. But it is much more than this

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

Framework for blockstructured adaptive finite volume methods. Provides MPI-parallelized variant of the Berger-Oliger AMR algorithm for Beowulf-clusters. Uses Clawpack. Visualization and conversion tools for HDF4 files included.

Computational modelling is a interdisciplinary field spanning many techniques and programming languages. AgenTools is a project dedicated to establishing increased modularity in scientific computing packages and a portal linking to other existing project

In many parallel scientific applications the process of grid generation, decomposition, message passing, and performance measurements are of similar stucture. The projects intention is to develop a generic function library that will contain all these.