V_Sim visualizes atomic structures such as crystals, grain boundaries, molecules, and so on It can work with files either in binary format or in plain text format. The rendering is done in pseudo-3D with colored spheres to represent the atoms. The user can interact through many functions to choose the view, the size of the atoms, their color, the background color, the type of fog, and more. Moreover, V_Sim allows you to export the view as images in GIF, PS, and other formats.
fsc2 is a program for controlling spectrometers. Experiments are done by interpretation of scripts written in a simple language, EDL. Devices are handled via modules in order to allow easy integration of new devices. More than 50 devices are supported, connected via serial port, GPIB, LAN, or USB as well as data acquisition cards, etc. The state of an experiment can be remotely monitored via a built-in Web server.
Cadabra is a computer algebra system designed specifically for the solution of problems encountered in field theory. It has extensive functionality for tensor polynomial simplification including multi-term symmetries, fermions and anti-commuting variables, Clifford algebras and Fierz transformations, implicit coordinate dependence, multiple index types, and many more. The input format is a subset of TeX. Both a command-line and a graphical interface are available.
Madagascar is a software package for multidimensional data analysis and reproducible computational experiments. Its mission is to provide a convenient and powerful environment and a convenient technology transfer tool for researchers working with digital image and data processing in geophysics and related fields. Technology developed using the Madagascar project management system is transferred in the form of recorded processing histories, which become "computational recipes" to be verified, exchanged, and modified by users of the system.
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.
spsim is a simple yet realistic diffraction pattern simulator for single particle diffraction experiments, as those made possible with the advent of XFELs. It takes a PDB as input and outputs noise-free and realistic diffraction patterns according to the experimental conditions chosen by the user.
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.