| Module Name |
Software Name |
Description |
| [13]Anaconda |
Anaconda |
Anaconda is a distribution of the Python and R programming languages for scientific computing, that aims to simplify package management and deployment.[14]Product Page |
| [15]ANSYS |
ANSYS |
ANSYS is a general-purpose, finite-element modeling package for numerically solving a wide variety of mechanical problems.[16]Product Page |
| aocc |
AMD Optimizing C/C++ Compiler |
A set of LLVM compilers (clang, flang) and toolchain technologies for AMD x64 platform.[17]Product page |
| aocl/aocc |
AMD Optimizing CPU Libraries for AOCC |
A set of numerical libraries tuned specifically for ADM EPYC processor family. It includes BLIS/BLAS, libFLAME, LAPACK, ScaLAPACK, FFTW, AMD Math Library, AMD Random Number Generator Library, and other components.[18]Product Page |
| aocl/gcc9 |
AMD Optimizing CPU Libraries for GCC v9 |
A set of numerical libraries tuned specifically for ADM EPYC processor family. It includes BLIS/BLAS, libFLAME, LAPACK, ScaLAPACK, FFTW, AMD Math Library, AMD Random Number Generator Library, and other components.[19]Product Page |
| cmake |
CMake |
A cross-platform open-source tool for build automation, testing, packaging, and installation of software by using a compiler-independent method.[20]Product page |
| [21]CUDA |
CUDA computing platform and API |
A parallel computing platform and application programming interface to use with Nvidia graphical processing units.[22]Product page |
| dafoam |
DaFOAM |
Discrete Adjoint with OpenFOAM for High-fidelity Multidisciplinary Design Optimization.[23]Product Page |
| easybuild |
EasyBuild |
EasyBuild is a tool that allows performing automated and reproducible compilation and installation of software.[24]Product Page |
| gaussian |
Gaussian 16 computational chemistry package |
A popular electronic structure package that implements a wide range of theoretical methods to investigate molecular properties and chemical problems.[25]Product Page |
| gcc |
GNU Compiler Collection and Toolchain |
A set of standard compilers (gcc, g++, gfortran, and others).[26]Product Page |
| [27]GROMACS |
Gromacs molecular dynamics package |
A popular molecular dynamics package for simulations of large systems (e.g. proteins).[28]Product page |
| intel |
Intel Parallel Studio XE Cluster Edition 2020 |
A set of compilers (icc, icpc, ifort, and others), numerical libraries (Intel MKL), MPI libraries, profiling and debugging tools tools (VTune, Advisor, Inspector), Integrated Performance Primitives (IPP), Data Analytics Acceleration Library (DAAL), Intel Distribution of Python, and other components.[29]Product Page |
| lammps |
LAMMPS molecular dynamics package |
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular dynamics software package developed at Sandia National Laboratories.[30]Product page |
| matlab |
MATLAB |
MATLAB is a proprietary multi-paradigm programming language and numeric computing environment developed by MathWorks.[31]Product Page |
| nvhpc-byo-compiler |
NVIDIA HPC Software Development Kit (BYOC – Bring Your Own Compiler) |
Same as nvhpc but does not add PGI-compiler or MPI to the environment.[32]Product Page |
| nvhpc-nompi |
NVIDIA HPC Software Development Kit (no MPI) |
Same as nvhpc but without adding any MPI installation to the environment.[33]Product Page |
| nvhpc |
NVIDIA HPC Software Development |
A suite of PGI compilers (nvcc, nvc++, nvfortran), libraries, and tools for HPC.[34]Product Page |
| openfoam |
OpenFOAM |
OpenFOAM (for "Open-source Field Operation And Manipulation") is a C++ toolbox for the development of customized numerical solvers and pre-/post-processing utilities for the solution of continuum mechanics problems, including computational fluid dynamics (CFD).[35]Product Page |
| openmpi |
OpenMPI |
OpenMPI is an open-source Message Passing Interface (MPI) library.[36]Product Page |
| paraview |
ParaView |
ParaView is an open-source, multi-platform data analysis and visualization application. |
| petsc |
PETSc |
The Portable Extensible Toolkit for Scientific Computation (PETSc) is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations.[37]Product Page |
| python |
Python programming language |
Python is an interpreted, high-level, general-purpose programming language.[38]Product Page |
| scipy-stack |
SciPy stack |
SciPy is a free and open-source Python library used for scientific and technical computing, and the SciPy stack is a platform for scientific computing that includes tools for mathematics, science, and engineering.[39]Product Page |
| vmd |
VMD |
Visual Molecular Dynamics (VMD) is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.[40]Product Page |
| intel/impi |
Intel MPI Library |
The Intel MPI Library provides high-performance message passing over InfiniBand, Intel Omni-Path, Ethernet, and other interconnects.[41]Product Page |