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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 Category: Chemistry and Biochemistry Applications
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 Category: Bioinformatics / Genomics Applications
Software Brief Description
MrBayes Bayesian inference for phylogenetic and evolutionary models.
Software Category: Programming
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 Category: Files and Data
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 Category: Graphics
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 Category: Mathematical Libraries and Applications
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 Category: UNIX Environment
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.
tcsh It is a command language interpreter usable both as an interactive login shell and a shell script command processor.
Software Category: Other Applications
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.