Free Software Project
for
Atomic-scale Simulations

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About Free Software

  • The Free Software Foundation's mission is to preserve, protect and promote the freedom to use, study, copy, modify, and redistribute computer software, and to defend the rights of Free Software users.
  • The FSF Europe was launched March 10th 2001 and works towards all European aspects of Free Software and especially the GNU Project.

Scientific libraries

  • The GNU Scientific Library (GSL) is a collection of routines for numerical computing. The routines have been written from scratch by the GSL team in ANSI C. The library covers areas like complex numbers, random numbers, special functions, minimization, etc.

File I/O

  • The OpenBabel project is a library and executable for converting traditional chemistry file formats. The program has some chemical knowledge and can e.g. determine whether or not chemical bonds exist. It is licensed under the GPL.
  • The NetCDF (network Common Data Form) is an interface for array-oriented data access and a library that provides an implementation of the interface. The netCDF library also defines a machine-independent format for representing scientific data. Together, the interface, library, and format support the creation, access, and sharing of scientific data. The license is basically public domain with some restrictions.
  • HDF5 is a general purpose library and file format for storing scientific data. HDF5 can store two primary objects: datasets and groups. A dataset is essentially a multidimensional array of data elements, and a group is a structure for organizing objects in an HDF5 file. Using these two basic objects, one can create and store almost any kind of scientific data structure, such as images, arrays of vectors, and structured and unstructured grids. The license is basically public domain with some restrictions.

Python related

  • The Python homepage. The Python license is GPL compatible.
  • PyMOL is a FREE and OPEN-SOURCE molecular visualization system. License is free as in beer.
  • SWIG is a software development tool that connects programs written in C and C++ with a variety of high-level programming languages. SWIG is primarily used with common scripting languages such as Perl, Python, Tcl/Tk, Ruby, Guile and MzScheme, however the list of supported languages also includes non-scripting languages such as Java and Eiffel. License is public domain.
  • Numerical Python adds a fast, compact, multidimensional array language facility to Python. License is OSI approved.

Parallel programming

  • The MPI standard.
  • The LAM-MPI (Local Area Multicomputer) is an MPI programming environment and development system for heterogeneous computers on a network. With LAM, a dedicated cluster or an existing network computing infrastructure can act as one parallel computer solving one problem. License is BSD.
  • MPICH is a freely available, portable implementation of MPI, the Standard for message-passing libraries. License is BSD-like.
  • Charm++ and Converse are libraries for scaling parallel processing to many (thousands) processors. Proprietary license.

Software development

  • Aegis is a transaction-based software configuration management system. It provides a framework within which a team of developers may work on many changes to a program independently, and Aegis coordinates integrating these changes back into the master source of the program, with as little disruption as possible. License is GPL.
  • SCons a software construction tool where user input is described in Python. License is public domain.
  • CVS homepage. Most modern OSes come with CVS preloaded. License is GPL.
  • Automake and Autoconf are the well known tools that let you run ./configure; make; make install (as a user). The license is GPL.

Scientific visualisation

  • Grace is a WYSIWYG 2D plotting tool for the X Window System and M*tif. Grace runs on practically any version of Unix. As well, it has been successfully ported to VMS, OS/2 and Win9*/NT (some minor functionality may be missing, though). Grace is a descendant of ACE/gr, also known as Xmgr. License is GPL.
  • OpenDX gives you new control over your data...and new insights into their meaning. Yet OpenDX is easy to use because it lets you visualize data in ways you have never dreamed of--without getting bogged down in the technology. IBM public license.

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