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Computational Physics→Resources: Software Links

Software Links for Computational Physics*
  • ABINIT
    ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT). ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

  • ALPS
    The ALPS project (Algorithms and Libraries for Physics Simulations) is an open source effort aiming at providing high-end simulation codes for strongly correlated quantum mechanical systems as well as C++ libraries for simplifying the development of such code. ALPS strives to increase software reuse in the physics community.

  • CPMD
    The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

  • DP
    DP is a Linear Response TDDFT code, in Frequency-Reciprocal and Frequency-Real space, on a Plane Waves basis set.

  • EPICS
    EPICS is a set of software tools and applications which provide a software infrastructure for use in building distributed control systems to operate devices such as Particle Accelerators, Large Experiments and major Telescopes. Such distributed control systems typically comprise tens or even hundreds of computers, networked together to allow communication between them and to provide control and feedback of the various parts of the device from a central control room, or even remotely over the internet.

  • Elmer
    Elmer is an open source multiphysical simulation software mainly developed by CSC - IT Center for Science (CSC). Elmer includes physical models of fluid dynamics, structural mechanics, electromagnetics, heat transfer and acoustics, for example. These are described by partial differential equations which Elmer solves by the Finite Element Method (FEM).

  • FitIt
    FitIt is a free software to fit spectra using multidimensional interpolation approximation. It works under 32-bit Microsoft Windows operation systems. The main field of applications is quantitative determination of the local atomic structure parameters on the basis of fitting of X-ray absorption near edge structure (XANES). The algorithm of multidimensional interpolation of the spectrum as a function of structural parameters allows to minimize the number of time-consuming calculations required to find optimal values of the parameters.

  • IETL
    The Iterative Eigensolver Template Library (IETL) provides generic high performance C++ library for iterative eigensolvers. The latest IETL release can be downloaded from http://www.comp-phys.org/software/ietl/ietl-2.2.tar.gz

  • Root
    ROOT is a modular scientific software toolkit. It provides all the functionalities needed to deal with big data processing, statistical analysis, visualisation and storage. It is mainly written in C++ but integrated with other languages such as Python and R.

  • Scilab
    Scilab is free and open source software for numerical computation providing a powerful computing environment for engineering and scientific applications. Scilab includes hundreds of mathematical functions. It has a high level programming language allowing access to advanced data structures, 2-D and 3-D graphical functions.

  • Step
    Step is an interactive physics simulator. It works like this: you place some bodies on the scene, add some forces such as gravity or springs, then click "Simulate" and Step shows you how your scene will evolve according to the laws of physics. You can change every property of bodies/forces in your experiment (even during simulation) and see how this will change the outcome of the experiment. With Step you can not only learn but feel how physics works!

  • Yambo Code
    YAMBO is an open-source code released within the GPL licence. YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), which allows for accurate prediction of fundamental properties as band gaps of semiconductors, band alignments, defect quasi-particle energies, optics and out-of-equilibrium properties of materials. The code resorts to previously computed electronic structure, usually at the Density Functional Theory (DFT) level and for this reason it is interfaced with two of the most used planewave DFT codes used in scientific community, Quantum ESPRESSO and Abinit.

  • AIDA
    The goals of the AIDA project are to define abstract interfaces for common physics analysis objects, such as histograms, ntuples, fitters, IO etc.. The adoption of these interfaces should make it easier for physicists to use different tools without having to learn new interfaces or change all of their code. Additional benefits will be interoperability of AIDA compliant applications (for example by making it possible for applications to exchange analysis objects via XML).

  • ASTOS
    ASTOS is a multi-purpose tool for space applications. Originally designed for trajectory optimization, it provides now modules for a variety of analysis, simulation and design capabilities for the whole project life-cycle. The built-in plotting and animation tools as well as its brought range of supported scenarios and applications bring ASTOS towards unique all-in-one software.

  • Avizo
    Thermo Scientific Amira-Avizo and Pergeos Software are the leading high-performance 3D visualization and analysis solutions for scientific and industrial data. Wherever 3D imaging data sets need to be processed, Amira-Avizo and Pergeos Software offer abundant state-of-the-art image data processing, exploration and analysis features within an intuitive workflow and easy-to-use graphical interface.

  • Atomistix ToolKit
    ATK is a set of atomic-scale simulators, so-called calculators that can calculate properties of nano-scale systems. This first QuantumWise version of ATK, only includes semi-empirical calculators, implemented in the module Atomistix ToolKit Semi-Empirical(ATK-SE).The input format for ATK is NanoLanguage which is an extension to the Python scripting language. Compared to the previous version ATK-2008.10, the NanoLanguage syntax has been extended and slightly modified to provide better support for the use of different calculators. ATK supports simulations of isolated systems (molecules), periodic systems (crystals), and systems of the type bulk-nanodevice-bulk (device systems). In this new version, it is also possible to include continuum dielectric and metallic regions for all system types. For device systems, it is thus possible to calculate current-voltage characteristics of nano-scale transistors, i.e. systems where a number of electro-static gates are controlling the source-drain current.

  • Atomistix Virtual NanoLab
    Virtual NanoLab (VNL) is designed with ease-of-use in mind – you can focus on the properties of the system under investigation, and let the software handle the details of preparing input files for the calculations, running them, and analyzing the resulting data.

  • Biskit
    Biskit is a modular, object-oriented Python library for structural bioinformatics research. It facilitates the manipulation and analysis of macromolecular structures, protein complexes, and molecular dynamics trajectories. For efficient number crunching, Biskit objects tightly integrate with numpy (Numeric Python). Biskit also offers a platform for the rapid integration of external programs and new algorithms into complex workflows. Calculations are thus often delegated to established programs like Xplor, Amber, Hex, DSSP, Fold-X, T-Coffee, TMAlign and Modeller; interfaces to further software can be added easily. Biskit also simplifies the parallelisation of calculations via PVM (Parallel Virtual Machine).

  • Berkeley Madonna
    Berkeley Madonna is an incredibly fast, general purpose differential equations solver. Its graphical interface provides an intuitive platform for constructing complex mathematical models with ease using symbols rather than writing equations. The software provides a suite of graphical tools for plotting your results.

  • CASTEP
    CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

  • CFD-ACE+
    CFD-ACE+ is an ideal engineering design and analysis tool used by over 400 organizations worldwide because of its unique ability to model a wide range of physical and chemical phenomena from vehicle aerodynamics to microfluidics, from semiconductor processing industry to modeling of fuel cells. Its modular and expandable structure means users can enjoy a high degree of flexibility in terms of functionality and cost. CFD-ACE+ includes state-of-the-art numerical and physical models, and advanced pre- and post-processing modules.

  • CLHEP
    CLHEP is intended to be a set of HEP-specific foundation and utility classes such as random generators, physics vectors, geometry and linear algebra.

  • CONQUEST
    ConQuest is the primary program for searching and retrieving information from the Cambridge Structural Database (CSD). Local in-house databases generated using PreQuest can also be searched alongside the CSD using ConQuest. ConQuest provides an extensive range of flexible search options enabling you to discover the knowledge contained within more than 1 million crystal structures.

  • CORSIKA
    CORSIKA (COsmic Ray SImulations for KAscade ) is a program for detailed simulation of extensive air showers initiated by high energy cosmic ray particles. Protons, light nuclei up to iron, photons, and many other particles may be treated as primaries.

  • DelPhi
    DelPhi takes as input a coordinate file format of a molecule or equivalent data for geometrical objects and/or charge distributions and calculates the electrostatic potential in and around the system, using a finite difference solution to the Poisson-Boltzmann equation. DelPhi is a versatile electrostatics simulation program that can be used to investigate electrostatic fields in a variety of molecular systems. The current version is fast and accurate.

  • EXCITING
    exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory.

  • FEFF
    FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure (XANES) and various other spectra for clusters of atoms. The code yields scattering amplitudes and phases used in many modern XAFS analysis codes, as well as various other properties.

  • FLUKA
    FLUKA is a fully integrated particle physics MonteCarlo simulation package. It has many applications in high energy experimental physics and engineering, shielding, detector and telescope design, cosmic ray studies, dosimetry, medical physics and radio-biology.

  • Geant4
    Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science.

  • HippoDraw
    HippoDraw provides a highly interactive data analysis environment. It is written in C++ with the Qt library from Trolltech. HippoDraw can be used as a stand-a-lone application or a Python extension module. In the latter case, Python is effectively the scripting language for HippoDraw.

  • KUIP
    KUIP is a user interface package contained in the CERN library and is used in interactive programs like PAW, GEANT or CMZ. The task of KUIP is to prompt the user for the next command, call the action routine linked to that command and pass the arguments to it. KUIP is also responsible for executing macro scripts (KUMACs) and storing vectors which can be accessed from other library packages like SIGMA and COMIS. The coming KUIP release contains an enhanced Motif-based user interface.

  • LiveMath
    LiveMath is a computer algebra and graphing system designed for the mathematician (or mathematics student or scientist) who is not necessarily a programmer.

  • MagicPlot
    MagicPlot is a lightweight application for scientific and engineering data analysis, graphing, nonlinear curve fitting and multi-peak fitting. MagicPlot comes in two editions: MagicPlot Pro and MagicPlot Student. MagicPlot is available for Windows, Mac OS X, Linux/Unix-like systems.

  • Matlab
    MATLAB combines a desktop environment tuned for iterative analysis and design processes with a programming language that expresses matrix and array mathematics directly. It includes the Live Editor for creating scripts that combine code, output, and formatted text in an executable notebook.

  • Maple
    Maple is math software that combines the world's most powerful math engine with an interface that makes it extremely easy to analyze, explore, visualize, and solve mathematical problems.

  • MathCad
    Mathcad is the industry’s standard for engineering calculation software, enabling you to solve your most complex problems, and share your calculations with colleagues.

  • NanoLanguage
    NanoLanguage is a new way of thinking scientific computing, combining the strength of flexible object-oriented scripting interfaces (known from Mathematica and MatLab) with sophisticated high performance scientific computing algorithms. The goal is to enable scientists to efficiently extend, specialize and combine methods to calculate nanoscale properties of matter, including density functional theory, semi-empirical tight-binding, classical potentials, k.p and various quantum-chemical methods.NanoLanguage allows for both low and high level detailed control of the computer simulations. At the high level, it offers a common interface for setting up complex atomic-scale simulations and analyzing the results. On the lower level side, it provides an interface to the low-level functionality in ATK.

  • PARATEC
    PARATEC is a parallel, plane-wave basis, density functional theory (DFT) code developed at Berkeley. PARATEC is one of the DFT packages supported by the BerkeleyGW code. PARATEC supports many traditional DFT features and exchange-correlation functionals. PARATEC uses norm-conserving pseudopotentials that can be generated with the FHI pseudopotential program.

  • Dax Phyz
    Dax Phyz is a programmable 2.5D physics engine with soft and rigid body dynamics, N‑body particle simulation, a MySQL client and embedded database server and a built-in, real-time editor with DirectX graphics and sound. Phyz is used to draw and simulate physical phenomena, to animate static graphics, and to create videos, GUI front-ends and games.

  • PSF Lab
    A powerful yet easy-to-use numerical laboratory for calculating and visualizing the vectorial point spread function of optical microscopes. PSFLab is a software program that calculates the illumination point spread function of a confocal microscope under various imaging conditions. It is based on rigorous vectorial theory and correctly accounts for various experimental parameters, such as light polarization, high numerical aperture objectives, and the effect of immersion medium, coverslip, and sample medium.

  • PYTHIA
    PYTHIA is a program for the generation of high-energy physics events, i.e. for the description of collisions at high energies between elementary particles such as e+, e-, p and pbar in various combinations. It contains theory and models for a number of physics aspects, including hard and soft interactions, parton distributions, initial- and final-state parton showers, multiparton interactions, fragmentation and decay. It is largely based on original research, but also borrows many formulae and other knowledge from the literature.

  • Scientific WorkPlace
    Scientific WorkPlace Version 6 makes writing, sharing and typesetting mathematical and scientific text easier than you ever imagined. This is an easy-to-use word processor that integrates mathematics and text in the same environment.

  • SolarSoft
    SolarSoft is a set of integrated software libraries, data bases, and system utilities which provide a common programming and data analysis environment for Solar Physics. The SolarSoftWare (SSW) system is built from Yohkoh, SOHO, SDAC and Astronomy libraries and draws upon contributions from many members of those projects. It is primarily an IDL based system, although some instrument teams integrate executables written in other languages.

  • WIEN2k
    The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features.


*Disclaimer: The software listed above are for information purpose only and csfreelist has nothing to do with these software and their respective organizations. We DO NOT guarantee about the correctness, perfectness, flawlessness, etc. of the information provided on this webpage and on other information-purpose webpages of this website. For the contents of Third party websites / resources, we take absolutely no responsibility. The software which are free are conditionally free and available with terms & conditions established by their developers and other concerned persons / organizations. For exact terms & conditions, please visit their websites and /or contact them.

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