Software Old

List of software packages currently available on Shabyt

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