A set of computational chemistry modules and programs to perform ab initio calculations of various properties of small molecules. The system will use GRID technology for large computations. The system will use C++ and Qt, running on Win32 and Linux
A program for simulation (and fitting) of Solid State NMR spectra.
This is interface of itpp for python.
Runge is an Interactive Solver for Systems of Differential Equations
Runge is an Interactive Solver for Systems of Ordinary Differential Equations. It solves initial value problem (aka Cauchy problem). Few advantages Runge provides: It's fast. It utilizes BLAS and LAPACK libraries optimized for modern multi-core processors. It's interactive. It allows you to start a solution by mouse click on a plane. It's precise. It uses Runge Rule to adjust step length to satisfy required precision on each step. It's effective. When it needs to compute derivatives (Jacobian matrix, for example) it does that analytically, i.e. without using numerical methods. It's portable. It works on Windows and Linux 32 and 64 bit and Mac OS X 64 bit. It's open. It allows you to implement and embed your own algorithms (aka "solvers"). It's easy to use. It allows to export results to MS Excel and MATLAB. It's multilingual. It currently supports Englis and Russian languages. It's free. It's distributed under the Boost Software License.
Repository of Marine Biogeochemical Models
pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python. (This project was not developed for a long time: It will be soon moved in a new project currently developed)
Computational prediction of isochores in genome sequences
A package of programs for performing extended Hueckel calculations on molecules and solids and visualizing the results. Visualization functionality for some quantum packages (ADF and LMTO) is also provided.
g2 is an easy to use, portable and powerful 2D graphics library. It provides a comprehensive set of functions for simultaneous generation of graphical output on different types of devices.
The project devoted to develop LADY software. LADY is a abbreviation formed from LAttice DYnamics toolkit. The software is the semi-emperical program which aids to simulate the dynamical property of crystals within a selected potential function.
(1)Plotting graph(2)Generate Cube file (3)Analyze wavefunction. wfn/fch files are needed, supporting dozens of properties. This project on sourceforge will not update, please visit http://multiwfn.codeplex.com for downloading the latest version.
ProtoFit is software for modeling the acid/base behavior of surfaces. The software is used for parameterizing surface protonation models and for visualization of potentiometric titration data.
IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be
wLapack++ (Windows Linear Algebra PACKage in c++) is a software c++ library for linear algebra. It is based on original Fortran77 Lapack library and uses all the power of the abstraction of c++ for a more reusable code.
Free cross-platform viewer for seismic data in SEG-Y format (Revision 1 draft 6 and its modifications).
a library which i hope to write to compute high precision aerodynamic and electrodynamic equations
FDS and Smokeview Development has moved to http://fire.nist.gov/fds please update your bookmarks.
Users-Grid is a true virtualized infrastructure for Grid computing which provides computing power transparently. Its defining feature is automatic or seamless job submission. It enables existing software or applications to run on the grid.
OpenEnsemble is advanced object-based middleware software for distributing modelling and simulation across networks and the Internet.
GNUDE is a complete suite of GNU C, C++, Fortran, and Java Cross Compilers, and the GDB CPU Simulator and Debugger for embedded microprocessor applications development. Targets development for ARM7, ARM9, and XScale applications.
An extension of Code_Aster to add multilingual support to it's varying GUI interfaces included in the default package. Eventually, we also intend to extend Code_Aster by contributing command file templates and extending the analysis abilities.
sparse linear algebra library, with emphasis on preconditioned Krylov subspace methods for the solution of linear systems of equations
Code_Aster Windows is the Windows port of the OpenSource FEM solver Code_Aster (www.code-aster.org).
PGenome, created in C++, contains several tools to analyze genotype frequencies, linkage disequilibrium, association of individual nucleotides and of genotypes and power calculations of minimal allelic and genotypic effects.
A library of 3-D tools for vector algebra. Already in wide use for 3 decades in crystallographic applications.