Software
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In the following a list of available software is shown. Not all software is available on all systems. The availability of an application can be restricted by the terms of its license.
Software List[Bearbeiten]
- Scientific and Technical Applications
- ABAQUS - software suite for finite element analysis and computer-aided engineering
- CAFFE - Deep Learning Framework
- FEniCS Project - Automated Solution of Differential Equations by Finite Element Methods
- Gurobi Solver for linear programming
- LS-DYNA - A Strongly Coupled Multi-Physics Solver
- MATLAB - Technical Computing
- OpenFoam - Finite element Analysis
- R-Project - Free software environment for statistical computing and graphics
- Scilab - Open source software for numerical computation
- SCIP - Solving Constraint Integer Programs
- SIMULIA Abaqus - Unified Finite Element Analysis
- Chemical and Physical Applications
- ABINIT - find total energy, charge density and electronic structure of systems made of electrons and nuclei within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
- AMS - Amsterdam Modeling Suite
- BigDFT - Ab initio code based on Daubechies wavelet
- CP2K - Open Source Molecular Dynamics
- Dalton Suite - Dalton code, a powerful tool for a wide range of molecular properties at different levels of theory and LSDALTON, a linear-scaling HF and DFT code suitable for large molecular Systems
- ESPRESSO - Suite of Open-Source computer codes for electronic-structure calculations and materials modeling at nanoscale
- GAMESS - General Atomic and Molecular Electronic Structure System. Ab initio quantum chemistry calculations.
- Gaussian - Electronic Structure
- Gromacs - Molecular Dynamics
- HOOMD - General-purpose Particle Simulation Toolkit
- LAMMPS - Open Source Molecular Dynamics Code, an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
- MEEP - Finite-Difference Time-Domain (FDTD) Simulation
- MPB - Electromagnetic Eigenmode Solver
- NAMD - Scalable Molecular Dynamics
- NWChem - Ab-initio and Semiempirical Computational Chemistry Package
- ORCA - Electronic Structure Program Package
- Turbomole - Ab-initio Electronic Structure Calculations
- VASP - Ab-initio quantum-mechanical molecular dynamics
- xTB - Semiempirical Extended Tight-Binding Program Package
- Libraries
- Boost C++ Libraries
- FFTW3 - Library for Computing the Discrete Fourier Transform (DFT) in one or more Dimensions
- GHMM - General Hidden Markov Model library
- GSL - Gnu Scientific Library
- Intel MKL - Math Kernel Libraries (part of Intel Cluster Studio)
- Intel MPI - Message Passing Interface (part of Intel Cluster Studio)
- MAGMA - Matrix Algebra on GPU and Multicore Architectures is a linear algebra library
- Mono - Open source implementation of Microsoft's .NET Framework
- MVAPICH2 - supporting MPI 3.0 standard, delivers best performance, scalability and fault
- OpenBLAS - Optimized BLAS Library based on GotoBLAS2
- OpenFst - library for constructing, combining, optimizing, and searching weighted finite-state transducers (FSTs)
- OpenMPI - is an open source MPI implementation that is developed and maintained by a consortium of academic, research, and industry partners. Open MPI is therefore able to combine the expertise, technologies, and resources from all across the High Performance Computing community.
- PETSc - Portable, Extensible Toolkit for Scientific Computation
- PLASMA - Parallel Linear Algebra Software for Multicore Architectures
- Visualization
- Blender - Open source 3D Animation Suite
- Grace - a free WYSIWYG 2D graph plotting tool, for Unix-like operating systems.
- ParaView - an Open-Source Data Analysis and Visualization Application
- Tools
- Anaconda - Python distribution including Intel Python
- CAPSCompilers - directive-based compiler (conform to OpenACC and OpenHMPP Standards)
- Chapel - Imperative block-structured parallel programming language
- CilkPlusSDK - Intel Cilk screen race detector and Intel Cilk view scalability analyzer
- EasyBuild - a software build and installation framework
- evince - GNOME document Viewer (pdf,ps)
- HDF5 - a data model, library, and file format for storing and managing data
- Intel Parallel Studio - High Performance MPI Hybrid Fortran, C/C++ Development Suite
- Intel vTune - Performance Analysis Tool
- likwid - Toolsuite with Command Line Applications for Performance Oriented Programmers tolerance for high-end computing systems and servers using InfiniBand, 10GigE/iWARP and RoCE networking technologies.
- modules - dynamic modification of a user's environment via modulefiles
- Ncview - a netCDF visual browser
- NetCDF - self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data
- OpenSpeedShop - Open Source Performance Tool for Performance Analysis of Applications
- PGI Accelerator Fortran,C and C++ Compilers (conform to OpenACC)
- Scalasca - Software Tool for Performance Optimization of Parallel Programs
- SINGULARITY - Linux Containers for HPC Systems
- Valgrind - An Instrumentation Framework for Building Dynamic Analysis Tools
Links To Software Homepages[Bearbeiten]
See also
- ABAQUS, http://www.3ds.com/products-services/simulia/portfolio/abaqus/overview/
- ABINIT, http://www.abinit.org
- AMS, https://www.scm.com/
- ANACONDA, https://docs.continuum.io/anaconda/
- ATLAS, http://math-atlas.sourceforge.net
- BigDFT, https://launchpad.net/bigdft
- Blender, http://www.blender.org
- Boost C++ Libs, http://www.boost.org
- CAFFE, http://caffe.berkeleyvision.org
- CAPSCompilers, http://www.caps-entreprise.com
- Chapel, http://chapel.cray.com
- CilkPlusSDK, http://www.cilkplus.org
- CP2K, http://www.cp2k.org
- Dalton , http://daltonprogram.org
- EasyBuild, https://easybuild.readthedocs.io/en/latest/
- ESPRESSO, http://www.quantum-espresso.org
- FEniCS Project, http://fenicsproject.org
- FFTW3, http://www.fftw.org
- GAMESS, https://www.msg.chem.iastate.edu/index.html
- Gaussian, http://www.gaussian.com
- GMHH, http://ghmm.org
- Grace, http://plasma-gate.weizmann.ac.il/Grace/
- Gromacs, http://www.gromacs.org
- GSL, http://www.gnu.org/software/gsl
- Gurobi, http://www.gurobi.com
- HDF5, http://www.hdfgroup.org/HDF5/
- HOOMD-blue, http://codeblue.umich.edu/hoomd-blue
- Intel Cluster Studio, http://software.intel.com/en-us/intel-cluster-studio-xe/
- JAGS http://mcmc-jags.sourceforge.net/
- LAMMPS, http://lammps.sandia.gov/
- likwid, http://code.google.com/p/likwid/
- LS-DYNA, http://www.ls-dyna.com
- MAGMA, http://icl.cs.utk.edu/magma/
- MATLAB, http://www.mathworks.de
- MathGL, http://mathgl.sourceforge.net/doc_en/Main.html
- MEEP, http://ab-initio.mit.edu/wiki/index.php/Meep
- modules, http://modules.sourceforge.net/ https://www.nersc.gov/users/software/nersc-user-environment/modules/
- Mono, http://www.mono-project.com/
- MPB, http://ab-initio.mit.edu/wiki/index.php/MIT_Photonic_Bands
- MVAPICH2, http://mvapich.cse.ohio-state.edu
- NAMD, http://www.ks.uiuc.edu/Research/namd/
- Ncview, http://meteora.ucsd.edu/~pierce/ncview_home_page.html
- NetCDF, http://www.unidata.ucar.edu/software/netcdf/
- Newton-X, http://www.univie.ac.at/newtonx/index.html
- NWChem, http://www.nwchem-sw.org
- OpenBLAS, http://xianyi.github.com/OpenBLAS/
- OpenFOAM, http://www.openfoam.com
- OpenFst, http://www.openfst.org
- OpenMPI, http://www.open-mpi.org
- OpenSpeedShop, http://www.openspeedshop.org
- ORCA, http://www.cec.mpg.de
- ParaView, http://www.paraview.org
- PETSc, http://www.mcs.anl.gov/petsc/index.html
- PGI, http://www.pgroup.com
- PLASMA, http://icl.cs.utk.edu/plasma/index.html
- Python, https://www.python.org
- R-project, http://www.r-project.org
- Ruby, https://www.ruby-lang.org
- Scalasca, http://www.scalasca.org
- Scilab, http://www.scilab.org
- SCIP, http://scip.zib.de
- SciPY, http://www.scipy.org
- SIMULIA ABAQUS, http://www.3ds.com/de/products/simulia/
- SINGULARITY http://singularity.lbl.gov/index.html
- Turbomole, http://www.turbomole.com
- Valgrind, http://valgrind.org
- VASP, https://www.vasp.at