Logiciels scientifiques Occigen

Applications

Outils

Graphisme

Bibliothèques

Compilateurs

 

 

 

Applications

Nom Module(s) Description
ABAQUS abaqus software suite for finite element analysis and computer-aided engineering (website)
ABINIT abinit package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (website)
ADF adf accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (website)
Amber amber package of molecular simulation programs (website)
ANSYS Fluent ansys flow modeling simulation software (website)
AVBP avbp parallel CFD code for reactive unsteady flow simulations on hybrid grids (website)
CP2K cp2k atomistic and molecular simulations of solid state, liquid, molecular and biological systems (website)
CPMD cpmd parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. (website)
crystal crystal first ab initio general LCAO (Linear Combination of Atomic Orbitals) computer program for periodic systems computationally efficient and numerically accurate (website)
Desmond desmond high-performance molecular dynamics simulations for biomolecular systems (website)
DFTB+ dftb+ fast and efficient versatile quantum mechanical simulation package based on the Density Functional Tight Binding (DFTB) method (website)
DL_Poly dl_poly general purpose molecular dynamics simulation package (website)
Elk FP-LAPW elk all-electron full-potential linearised augmented-plane wave code (website)
Gamess gamess general ab initio quantum chemistry package (website)
Gaussian  gaussian Note technique, computational chemistry software package (website)
Gerris gerris-snapshot program for the solution of the partial differential equations describing fluid flow (website)
Gromacs gromacs molecular dynamics simulation package (website)
LAMMPS lammps molecular dynamics code (website)
Material studio materialstudio complete modeling and simulation environment designed to solve key materials and chemical research problems (website)
NAMD namd parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems (website)
NewChem high performance computational chemistry software (website)
openFOAM openfoam open source suite for field operations and manipulations. (website)
Phonopy phonopy package for phonon calculations at harmonic and quasi-harmonic levels (website)
Quantum Espresso espresso integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). (website)
siesta siesta Spanish Initiative for Electronic Simulations with Thousands of Atoms (website)
Trio_U trio_u simulation software of computational fluid dynamics code (website)
VASP Vienna Ab-initio Simulation Package (website)

 

Outils

Nom Module(s) Description
ANTLR antlr powerful parser generator for reading, processing, executing, or translating structured text or binary files (website)
ATK atk simulation software for nanoscience (website)
autoconf autoconf extensible package of M4 macros that produce shell scripts to automatically configure software source code packages (website)
automake automake tool for automatically generating Makefile.in files compliant with the GNU coding standards (website)
Bioconductor tools for the analysis and comprehension of high-throughput genomic data (website)
bridge uniform way to access external Batch scheduling systems (website)
bullxDE bullxde component of bullx supercomputer suite which includes a collection of Open Source tools that help users to develop, execute, debug, analyze and profile HPC parallel applications.
CDO cdo climate data operators toolkit (website)
CMake cmake family of tools designed to build, test and package software (website)
cube cube generic tool for displaying a multi-dimensional performance space consisting of the dimensions performance metric, call path, and system resource (website)
cUrl curl command line tool and library for transferring data with URL syntax (website)
DDT ddt C, C++ and Fortran 90 multi-process, multi-threaded debugging (website)
eXpat expat XML parser library (website)
extrae extrae package devoted to generate Paraver trace-files for a post-mortem analysis (website)
ferret ferret interactive computer visualization and analysis environment designed to meet the needs of oceanographers and meteorologists analyzing large and complex gridded data sets (website)
fontconfig fontconfig library for configuring and customizing font access (website)
Freetype freetype software font engine that is designed to be small, efficient, highly customizable, and portable while capable of producing high-quality output (website)
GDK pixbuf gdk-pixbuf toolkit for image loading and pixel buffer manipulation (website)
gfsview-snapshot displays the results of 2D and 3D Gerris simulations
Git git free and open source distributed version control system designed to handle everything from small to very large projects with speed and efficiency (website)
Glib glib core application building blocks for libraries and applications written in C (website)
GTK+ gtk+ multi-platform toolkit for creating graphical user interfaces (website)
GTS Snapshot gts-snapshot set of useful functions to deal with 3D surfaces meshed with interconnected triangles
harfbuzz harfbuzz software development library for text shaping (website)
idb idb Intel symbolic source-code application debugger
ipm ipm portable profiling infrastructure for parallel codes (website)
itac itac Intel tracing tools include Trace Collector, Trace Analyzer, and Message Checker, support the development and tuning of programs parallelized using the Message Passing Interface (MPI)
libffi libffi portable, high level programming interface to various calling conventions (website)
libXi libXi window system client interface to the XINPUT extension to the X protocol
libXrender libxrender render extension library
Midnight Commander full-screen text mode application that allows you to copy, move and delete files and whole directory trees, search for files and run commands in the subshell (website)
MPIprof mpiprof MPI profiling tool
NetCDF Operator nco toolkit to manipulate and analyze data stored in netCDF-accessible formats (website)
Numpy numpy fundamental package for scientific computing with Python (website)
Numexpr fast numerical array expression evaluator (website)
Opari2 opari2 source-to-source instrumentation tool for OpenMP and hybrid codes (website)
OTF2 otf2 highly scalable, memory efficient event trace data format plus support library
pango pango library for laying out and rendering of text, with an emphasis on internationalization (website)
pixman low-level software library for pixel manipulation, providing features such as image compositing and trapezoid rasterization
Python python Programming language (website)
PyQT4 set of Python bindings for QT
R R software environment for statistical computing and graphics (website)
SIP sip tool to create Python bindings for C and C++ libraries
SQLite sqlite oftware library that implements a self-contained, serverless, zero-configuration, transactional SQL database engine (website)
rpy2 rpy2 interface to R running embedded in a Python process (website)
Ruby ruby dynamic, open source programming language with a focus on simplicity and productivity (website)
SciPy scipy Python-based ecosystem of open-source software for mathematics, science, and engineering (website)
SCons scons software construction tool (website)
SCORE-P scorep scalable and easy-to-use tool suite for profiling, event tracing, and online analysis of HPC applications (website)
UDUnits udunits arithmetic manipulation of units and conversion of numeric values between compatible units (website)
UV-CDAT uvcdat powerful and complete front-end to a rich set of visual-data exploration and analysis capabilities well suited for climate-data analysis problems (website)
V-Tune vtune Intel set of performance insight into CPU & GPU performance
zlib zlib Compression library (website)

Graphisme

Nom Module(s) Description
cairo cairo 2D graphics library with support for multiple output devices. Currently supported output targets include the X Window System, win32, image buffers, PostScript, PDF and SVG (website)
CGNS cgns CFD general notation system (website)
libpng png reference library for use in applications that read, create, and manipulate PNG (Portable Network Graphics) raster image files (website)
libtiff tiff support for the Tag Image File Format (TIFF)
matplotlib python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms (website)
NCAR Graphics ncl_ncarg Fortran and C based software package for scientific visualization (website)
Ncview ncview visual browser for netCDF format files (website)
Paraview paraview open source scientific visualization (website)
pgplot Fortran- or C-callable, device-independent graphics package for making simple scientific graphs (website)
plotutils library for exporting 2-D vector graphics in many file formats, both vector and bitmap (website)
QT qt Framework for application development (website)
QTW qtw QT GUI Components and utility classes which are primarily useful for programs with a technical background (website)

 

Bibliothèques

Nom Module(s) Description
boost boost libraries for C++ Standard Library (website)
bullxMPI bullxmpi Bull MPI library
C-blosc c-blosc blocking, shuffling and loss-less compression library (website)
Cython cython optimising static compiler for both the Python programming language and the extended Cython programming language (website)
elpa elpa Emacs – extensible, customizable text editor – Lisp package archive (website)
FFTW3 fftw3 C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (website)
GMSH gmsh 3D finite element grid generator with a build-in CAD engine and post-processor (website)
HDF5 hdf5 data model, library, and file format for storing and managing data (website)
hypre hypre library for solving large, sparse linear systems of equations on massively parallel computers (website)
intelMPI intelmpi Intel MPI library
LZO lzo portable lossless data compression library written in ANSI C (website)
metis metis set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices (website)
MKL mkl Intel Math Kernel Library
MUMPS mumps Parallel sparse direct solver (website)
netCDF netcdf set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data (website)
ParMETIS parmetis MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices (website)
PaStiX pastix scientific library that provides a high performance parallel solver for very large sparse linear systems based on direct methods (website)
PETSc petsc suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations (website)
PnetCDF pnetcdf library providing high-performance parallel I/O while still maintaining file-format compatibility with Unidata’s NetCDF, specifically the formats of CDF-1 and CDF-2 (website)
P3DFFT P3dfft library for large-scale computer simulations on parallel platforms (website)
PT-scotch ptscotch software package and libraries for parallel graph partitioning, static mapping and clustering, sequential mesh and hypergraph partitioning, and parallel sparse matrix block ordering (website)
pyYAML next generation YAML parser and emitter for Python (website)
scotch scotch sequential version of PT-scotch (website)
SLEPc slepc software library for the solution of large scale sparse eigenvalue problems on parallel computers (website)
Szip szip compression software, providing lossless compression of scientific data (website)
YAML human friendly data serialization standard for all programming languages (website)

 

Compilateurs

Nom Module(s) Description
Intel intel Intel C compiler
gcc gcc GNU C compiler

 

Dernière modification le : 11 février 2016