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Software Overview
National Systems
For information on software available on Compute Canada's national systems please refer to the Available Software page on the Compute Canada User Documentation wiki.
WestGrid Systems
On the WestGrid systems there is a core of common software, but due to user requirements or limitations of licensing or architecture, there are some differences in the programs offered at the various WestGrid sites. The tables below and the associated database summarize the majority of the software that has been added to the basic Linux environment. Not every package has an entry in this database. For example, software that is licensed only to a specialized group of researchers may not be listed. Also, add-on modules for R, Perl and Python are less likely to be listed.
New software requests on WestGrid systems are no longer being accepted. You are responsible for installing new software in your own directory.
Once you have located software of interest, either by scrolling through the full listing or by using the Search button and associated pull-down menus to filter the software by category or system, click on the software title. That will lead to a page showing the software versions available on WestGrid systems as well as usage instructions for some packages.
The executables for commonly used software can usually be found on the PATH supplied by the default login environment at each WestGrid site. Some of the software is configured with the module command. Additional software, libraries, including files, documentation and other supporting files sometimes do not fit readily into a rigid installation scheme, but are usually installed under one or two standard directories for each site, such as /global/software.
All WestGrid Software
| Software | Brief Description | |
|---|---|---|
| GROMACS | A molecular dynamics program (along with attendant utilities) designed for simulations of large molecules, such as proteins. | |
| CP2K | Software for ab initio molecular dynamics based on mixed plane waves and Gaussian basis sets. | |
| CPMD | Software for ab initio molecular dynamics. Users should be aware of the license requirements. | |
| LAMMPS | LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator | |
| MOPAC | MOPAC (Molecular Orbital PACkage) is a general-purpose semiempirical quantum chemistry package for the study of solid state and molecular structures and reactions. | |
| NAMD | A molecular dynamics simulator for large biomolecular systems. | |
| Quantum ESPRESSO | A suite of programs for electronic structure and materials modelling. | |
| SIESTA | An electronic structure (periodic, linear scaling DFT) code and molecular dynamics package. | |
| VASP | An ab-initio quantum-mechanical molecular dynamics package based on pseudopotentials and a plane wave basis set. |
| Software | Brief Description | |
|---|---|---|
| MrBayes | Bayesian inference for phylogenetic and evolutionary models. |
| Software | Brief Description | |
|---|---|---|
| CMake | Cross platform software build system | |
| Compilers - C, C++ and Fortran | Compilers - C (gcc, icc, pgcc), C++ (g++, icpc, pgCC), Fortran (gfortran, ifort, pgf77, pgf90, pgf95) | |
| Git | Version control system. | |
| Java | Java is a programming language and computing platform. | |
| Mercurial | Distributed version control system | |
| Mono (C# environment) | Mono .NET environment to provide a platform for running C# programs. | |
| Python | Python is an interactive, object-oriented, extensible programming language. | |
| Ruby | A dynamic, interpreted, open source programming language with a focus on simplicity and productivity. |
| Software | Brief Description | |
|---|---|---|
| Emacs | GNU version of this common text editor. | |
| HDF 5 | Hierarchical Data Format - file format for storing a variety of data types. | |
| nano | A simple non-graphical text editor with on-screen reminders for commonly-used commands (similar to pico). | |
| NCO | A set of programs for manipulating data in NetCDF files. | |
| NEdit | A graphical editor recommended for PC users, but requires X Windows. | |
| NetCDF | A set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data. | |
| Vim | An enhanced version of the vi text editor. |
| Software | Brief Description | |
|---|---|---|
| Eye of GNOME | Image viewer (eog). | |
| Grace/Xmgrace | GUI-based x-y plotting for thesis and publication-quality graphs. | |
| ImageMagick | Software suite for image format conversion and editing. | |
| mencoder | (MPEG encoding) mplayer (video player). | |
| Qt | Application and user interface development framework. |
| Software | Brief Description | |
|---|---|---|
| BLAS | Basic Linear Algebra Subprograms. | |
| FFTW | A widely-used FFT implementation. | |
| GSL | A numerical library for C and C++ programmers including numerical integration, linear algebra, minimization, special functions and other mathematical routines. | |
| LAPACK | Linear algebra subroutine package. | |
| MATLAB Compiler Runtime (MCR) | The MATLAB Compiler Runtime (MCR) is a standalone set of shared libraries that enables the execution of compiled MATLAB applications or components on computers that do not have MATLAB installed. | |
| MKL | MKL is a vendor optimized numerical library with C and Fortran bindings for BLAS, LAPACK, ScaLAPACK, FFT, a sparse system solver, random number generators and vector versions of common mathematical functions. | |
| PETSc | Toolkit for parallel solution of differential equations. | |
| ScaLAPACK | ScaLAPACK is a parallelized subset of the LAPACK linear algebra package. |
| Software | Brief Description | |
|---|---|---|
| 64-bit Red Hat Enterprise Linux | A Linux-based operating system developed by Red Hat and targeted towards the commercial market. | |
| bash (default) | Bash is a Unix shell. | |
| csh | The improved version of tcsh. | |
| ksh | It is an interactive command language that provides access to the UNIX system and to many other systems, on the many different computers and workstations on which it is implemented. | |
| sh | ||
| tcsh | It is a command language interpreter usable both as an interactive login shell and a shell script command processor. |
| Software | Brief Description | |
|---|---|---|
| Lumerical FDTD Solutions | Lumerical FDTD Solutions empowers designers to confront the most challenging photonic design problems. | |
| MATLAB | A general purpose numerical package with a high-level programming language for linear algebra, signal processing, image processing, 2-D and 3-D graphics, etc. | |
| Octave | A general purpose numerical package that is largely compatible with MATLAB. | |
| OpenFOAM, OpenFOAM+ and OpenFOAM Extend | Toolkit for building CFD applications. |