Search Results for "computing"

DL_POLY is a general-purpose classical molecular dynamics simulation package developed at Daresbury Laboratory. It has evolved from older replicated-memory designs into a distributed-memory code suitable for modern parallel computing. The software can be built in serial form or with MPI for larger simulations. It is used for molecular modeling in chemistry, physics, materials science, and condensed-matter research. DL_POLY provides a mature simulation environment for studying atomic and molecular systems under classical force-field descriptions. Its main value is offering a long-running, research-grade MD package with a strong focus on parallel execution and general scientific use.

Generic data-assimilation toolbox written in java, with native (c and fortran) libraries for high performance computing. Provides tools to couple to your own model and a wide range of algorithms, ranging from parameter calibration to Kalman filters.

...Branch clone of the ELPA library, 2022.05.001 version. No changes are introduced, no intention to modify the code. Cloned in case the repository at elpa.mpcdf.mpg.de becomes inaccessible. Developed by Max Planck Computing and Data Facility, LGPL v3 license

Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory.

The PDL module gives standard perl the ability to COMPACTLY store and SPEEDILY manipulate the large N-dimensional data sets that are the bread and butter of scientific 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...

The alio library can be dynamically pre-linked to existing executables and replaces file IO (i.e. calls to glibc's IO functions). This allows to gather statistics about IO, create IO trace files, or even implement a different IO behaviour (e.g. use separate IO servers to handle IO).

Ichnaea is a set of tools that aid in collecting and tracking parameters and timings for parallel applications. The Performance Modelling Timing Module, PMTM, is a library that wraps system timing calls to abstract these from code developers and aid portability. It also has functionality to store parameters and print those, along with the timing information to a comma separated variable file. The Performance Modelling Analysis Tool, PMAT, is coming soon. This is able to read in and...

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).

...Performance of the Taylor series method for ODEs/DAEs, Appl. Math. Comput. 163 (2), pp. 525--545 * R. Barrio, 2006. Sensitivity analysis of ODE's/DAE's using the Taylor series method, SIAM J. on Scientific Computing 27 (6), pp. 1929--1947

WARNING: Project moved to http://github.com/scemama/irpf90 IRPF90 is a Fortran90 preprocessor written in Python for programming using the Implicit Reference to Parameters (IRP) method. It simplifies the development of large fortran codes in the field of scientific high performance computing.

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

This software is a computer program whose purpose is to fortran mathematics library and some solve linear equation in high performance computing. I create this software for for my last year of engineer school (Scientific Computing Option)

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.

Engineering, analysis and computing tools for marine and coastal science and technology

Pydusa is a package for parallel programming using Python. It contains a module for doing MPI programming in Python. We have added parallel solver packages such as Parallel SuperLU for solving sparse linear systems.

Open FMM ( http://www.openfmm.net ) is and open source EM software project. It consist of a fast parallel two-dimensional TM/TE solver called Nero2d.

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.