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 |
