libquantum is a C library for the simulation of quantum mechanics, especially for quantum computing. It provides an interface for a quantum register and for all important quantum operations. An efficient model for decoherence allows an analysis of quantum computation in a realistic environment.
octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.
pyXSD maps XML and XSD (XML Schema) files into Python, checks the XML against the schema, and transforms XML documents according to user-specified Python classes. There is a framework to make these transformation classes easy to write. The program uses a simple, pythonic, non-DOM interface with the XML tree structure.
Debyer takes a file with atom positions as input and can output X-ray and neutron diffraction patterns, the total scattering structure function, the pair distribution function (PDF), and related functions (RDF, reduced PDF). It can be used for comparison of molecular dynamics simulations or other models of atomistic structure of the material with X-ray and neutron powder diffraction experiments. The parallel version uses the MPI library.
EXODUS II is a model developed to store and retrieve finite element geometry, topology, and transient data for finite element analyses. It is used for preprocessing, postprocessing, as well as code to code data transfer. ExodusII is based on netcdf. It includes the nemesis parallel extension.
jHepWork (jWork) is an environment for scientific computation, data analysis, and data visualization for scientists, engineers, and students. The program is fully multi-platform (written in Java). Programs can be written in the Java, Jython/Python, and BeanShell scripting languages. Matlab/Octave is supported for symbolic calculations. The program can be used to display data and functions in D and 3D. It comes with a friendly IDE and a code assist.
gfit analyzes data using models. gfit lets the user create a model for virtually any type of system using a minimal amount of computer code. It is particularly useful for studying various systems in biophysics, biochemistry, and cell biology. The interface for gfit models specifies relationships between input and output variables in a rule-based fashion. It provides flexibility and allows the user to reuse same models for many related problems.
TheCurves is an application that plots a parameterized family of curves based on algebraic formulas specified by the user. It is meant as an educational tool for mathematics, physics, and engineering. When the program is run as an applet in a Web page, the plot parameters and formulas are configurable by HTML and dynamically scriptable, so that the applet can be initialized to present a specific plot when the page is opened or to change plots when the user clicks on a control in the Web page.