Software Stack

gompi2021aGNU Compiler Collection (GCC) based compiler toolchain, including OpenMPI for MPI support.
foss2021aGNU Compiler Collection (GCC) based compiler toolchain, including OpenMPI for MPI support, OpenBLAS (BLAS and LAPACK support), FFTW and ScaLAPACK.
iimpi2021aIntel C/C++ and Fortran compilers, alongside Intel MPI.
intel2021aCompiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL).
iompi2021aIntel C/C++ and Fortran compilers, alongside Open MPI.
ABINIT9.4.2ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green’s functions (GW and DMFT) .
ASE3.22.0The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
CGAL4.14.3CGAL is a software project that provides easy access to efficient and reliable geometric algorithms in the form of a C++ library. CGAL is used in various areas needing geometric computation, such as geographic information systems, computer aided design, molecular biology, medical imaging, computer graphics, and robotics.
CP2K8.2CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems
ELPA2021.05.001The publicly available ELPA library provides highly efficient and highly scalable direct eigensolvers for symmetric (hermitian) matrices.
GDAL3.3.0GDAL is a translator library for raster and vector geospatial data formats.
GPAW21.6.0GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)
GROMACS2021.3 2021.5A free and open-source software suite for high-performance molecular dynamics and output analysis.
HDF4.2.15HDF (also known as HDF4) is a library and multi-object file format for storing and managing data between machines.
HDF51.10.7 1.12.1HDF5 is a data model, library, and file format for storing and managing data. It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data.
H5py3.2.1HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library, version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous amounts of data.
IMKL2021.2.0IMKL (Intel MATH KERNEL LIBRARY) is a library of optimized math routines for science, engineering, and financial applications. Core math functions include BLAS, LAPACK, ScaLAPACK, sparse solvers, fast Fourier transforms, and vector math.
Matplotlib3.4.2Matplotlib is a comprehensive library for creating static, animated, and interactive visualizations in Python. Matplotlib makes easy things easy and hard things possible.
Ncview2.1.8ncview is a visual browser for netCDF format files.
NetCDF4.8.0NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.
NetCDF-C++4.3.1C++ application interface for accessing netCDF data. It depends on the netCDF C library. It replaces a previous partial netCDF-4 C++ interface developed by Shanna Forbes.
NetCDF-Fortran4.5.3Fortran application interfaces for accessing netCDF data. It depends on the netCDF C library.
ORCA5.0.2ORCA is an quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods.
OpenFOAMv2106OpenFOAM (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, most prominently including computational fluid dynamics (CFD).
ParaView5.9.1ParaView is an open-source multiple-platform application for interactive, scientific visualization.
PLUMED2.7.2PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations.
PnetCDF1.12.2PnetCDF is a high-performance parallel I/O library for accessing Unidata’s NetCDF, files in classic formats, specifically the formats of CDF-1, 2, and 5. CDF-1 is the default NetCDF classic format. CDF-2 is an extended format created through using flag NC_64BIT_OFFSET to support 64-bit file offsets.
PSolver1.8.3PSolver aframeworkfordistributedcomputationoftheSAT problem.
PyTorch1.10.0PyTorch is an open source machine learning framework based on the Torch library, used for applications such as computer vision and natural language processing.
QuantumESPRESSO6.8QuantumESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.
R4.1.2R is a free software environment for statistical computing and graphics.
ScaLAPACK2.1.0ScaLAPACK is a library of high-performance linear algebra routines for parallel distributed memory machines. ScaLAPACK solves dense and banded linear systems, least squares problems, eigenvalue problems, and singular value problems.
Scikit-learn0.24.2scikit-learn is an open source machine learning library for the Python programming language.
SciPy-bundle2021.05SciPy-bundle provides algorithms for optimization, integration, interpolation, eigenvalue problems, algebraic equations, differential equations, statistics and many other classes of problems.
SCOTCH6.1.0SCOTCH is a package for graph and mesh/hypergraph partitioning, graph clustering, and sparse matrix ordering.
Tensorboard2.8.0TensorBoard provides the visualization and tooling needed for machine learning experimentation.
TensorFlow2.6.0TensorFlow is an end-to-end open source platform for machine learning.
Torchvision0.11.1The Torchvision package consists of popular datasets, model architectures, and common image transformations for computer vision.
VTK9.0.1The Visualization Toolkit (VTK) is open source software for manipulating and displaying scientific data.
Wannier903.1.0Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy.
CompilerClang11.0.0C, C++, Objective-C compiler, based on LLVM. Does not include C++ standard library — use libstdc++ from GCC.
CompilerGCC10.3.0The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada, as well as libraries for these languages (libstdc++, libgcj,…).
CompilerLLVM11.1.0The LLVM Core libraries provide a modern source- and target-independent optimizer, along with code generation support for many popular CPUs. These libraries are built around a well specified code representation known as the LLVM intermediate representation (“LLVM IR”).
CompilerICCIFORT2021.2.0Intel One API C, C++ & Fortran compilers.
LangBison3.8.2 3.7.6Bison is a general-purpose parser generator that converts an annotated context-free grammar into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables.
LangFriBidi1.0.9The Free Implementation of the Unicode Bidirectional Algorithm.
LangJava11.0.2 1.8_191-b26-OpenJDKJava Platform, Standard Edition (Java SE) lets you develop and deploy Java applications on desktops and servers.
LangJulia1.7.2Julia is a high-level, high-performance dynamic programming language for numerical computing.
LangLua5.3.5Lua is a powerful, fast, lightweight, embeddable scripting language. Lua combines simple procedural syntax with powerful data description constructs based on associative arrays and extensible semantics. Lua is dynamically typed, runs by interpreting bytecode for a register-based virtual machine, and has automatic memory management with incremental garbage collection, making it ideal for configuration, scripting, and rapid prototyping.
LangNASM2.15.05General-purpose x86 assembler.
LangPerl5.32.1Larry Wall’s Practical Extraction and Report Language.
LangPython2.7.18 3.9.5Python is a programming language that lets you work more quickly and integrate your systems more effectively.
LangR4.1.2R is a free software environment for statistical computing and graphics.
LangSciPy-bundle2020.03Bundle of Python packages for scientific software.
LangTcl8.6.11Tcl (Tool Command Language) is a very powerful but easy to learn dynamic programming language, suitable for a very wide range of uses, including web and desktop applications, networking, administration, testing and many more.
LangYasm1.3.0Yasm: Complete rewrite of the NASM assembler with BSD license.
Langflex2.6.4Flex (Fast Lexical Analyzer) is a tool for generating scanners. A scanner, sometimes called a tokenizer, is a program which recognizes lexical patterns in text.
MPIOpenMPI4.1.1Message Passing Interface API. The Open MPI Project is an open source MPI-3 implementation compiled against GCC-9.3.0.
MPIOpenMPI4.1.1Message Passing Interface API. Intel C, C++, and Fortran compilers ver. 2021.2.0.
MPIIntel MPI2021.2.0Message Passing Interface API. Intel MPI Library, compatible with MPICH ABI implementation compiled against Intel C, C++, and Fortran compilers ver. 2021.2.0.
EncoderLAME3.100LAME is a high quality MPEG Audio Layer III (MP3) encoder licensed under the LGPL.
MathEigen3.3.9Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.
MathGEOS3.9.1GEOS (Geometry Engine – Open Source) is a C++ port of the Java Topology Suite (JTS).
MathGMP6.2.1GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers.
MathMETIS5.1.0METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes.
MathMPFR4.1.0The MPFR library is a C library for multiple-precision floating-point computations with correct rounding.
MathNetLogo6.0.4NetLogo is a multi-agent programmable modeling environment. It is used by tens of thousands of students, teachers and researchers worldwide. It also powers HubNet participatory simulations. It is authored by Uri Wilensky and developed at the CCL.
MathSCOTCH6.1.0Software package and libraries for sequential and parallel graph partitioning, static mapping, and sparse matrix block ordering, and sequential mesh and hypergraph partitioning.
MathTheano1.0.4Theano is a Python library that allows you to define, optimize, and evaluate mathematical expressions involving multi-dimensional arrays efficiently.
Mathlibcerf1.17libcerf is a self-contained numeric library that provides an efficient and accurate implementation of complex error functions, along with Dawson, Faddeeva, and Voigt functions.
NumlibCGAL4.14.3The goal of the CGAL Open Source Project is to provide easy access to efficient and reliable geometric algorithms in the form of a C++ library.
NumlibFFTW3.3.9FFTW is a 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.
NumlibGSL2.7The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting.
NumlibNLopt2.7.0NLopt is a free/open-source library for nonlinear optimization, providing a common interface for a number of different free optimization routines available online as well as original implementations of various other algorithms.
NumlibOpenBLAS0.3.15OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
NumlibScaLAPACK2.1.0The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines redesigned for distributed memory MIMD parallel computers.
Numlibimkl2021.2.0Intel Math Kernel Library is a library of highly optimized, extensively threaded math routines for science, engineering, and financial applications.
PerfCubeGUI4.6Cube, which is used as performance report explorer for Scalasca and Score-P, is a generic tool for displaying a multi-dimensional performance space consisting of the dimensions (i) performance metric, (ii) call path, and (iii) system resource. Each dimension can be represented as a tree, where non-leaf nodes of the tree can be collapsed or expanded to achieve the desired level of granularity. This module provides the Cube graphical report explorer and the general purpose C++ library component and command-line tools.
PerfCubeWriter4.6This module provides the Cube high-performance C writer library component.
PerfIPM2.0.6IPM is a portable profiling infrastructure for parallel codes. It provides a low-overhead profile of application performance and resource utilization in a parallel program. Communication, computation, and IO are the primary focus.
PerfOPARI22.0.6OPARI2, the successor of Forschungszentrum Juelich’s OPARI, is a source-to-source instrumentation tool for OpenMP and hybrid codes. It surrounds OpenMP directives and runtime library calls with calls to the POMP2 measurement interface.
PerfOTF22.3The Open Trace Format 2 is a highly scalable, memory efficient event trace data format plus support library. It is the new standard trace format for Scalasca, Vampir, and TAU and is open for other tools.
PerfPAPI6.0.0.1PAPI provides the tool designer and application engineer with a consistent interface and methodology for use of the performance counter hardware found in most major microprocessors. PAPI enables software engineers to see, in near real time, the relation between software performance and processor events. In addition Component PAPI provides access to a collection of components that expose performance measurement opportunites across the hardware and software stack.
PerfPDT3.25.1Program Database Toolkit (PDT) is a framework for analyzing source code written in several programming languages and for making rich program knowledge accessible to developers of static and dynamic analysis tools. PDT implements a standard program representation, the program database (PDB), that can be accessed in a uniform way through a class library supporting common PDB operations.
PerfScalasca2.6Scalasca is a software tool that supports the performance optimization of parallel programs by measuring and analyzing their runtime behavior. The analysis identifies potential performance bottlenecks — in particular those concerning communication and synchronization — and offers guidance in exploring their causes.
PerfScore-P7.0The Score-P measurement infrastructure is a highly scalable and easy-to-use tool suite for profiling, event tracing, and online analysis of HPC applications.
ToolsDB18.1.40Berkeley DB enables the development of custom data management solutions, without the overhead traditionally associated with such custom projects.
ToolsGLPK5.0The GLPK (GNU Linear Programming Kit) package is intended for solving large-scale linear programming (LP), mixed integer programming (MIP), and other related problems. It is a set of routines written in ANSI C and organized in the form of a callable library.
ToolsGhostscript9.54.0Ghostscript is a versatile processor for PostScript data with the ability to render PostScript to different targets. It used to be part of the cups printing stack, but is no longer used for that.
ToolsHPL2.3HPL is a software package that solves a (random) dense linear system in double precision (64 bits) arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available implementation of the High Performance Computing Linpack Benchmark.
ToolsNinja1.10.2Ninja is a small build system with a focus on speed.
ToolsSzip2.1.1Szip compression software, providing lossless compression of scientific data.
ToolsUnZip6.0UnZip is an extraction utility for archives compressed in .zip format (also called “zipfiles”). Although highly compatible both with PKWARE’s PKZIP and PKUNZIP utilities for MS-DOS and with Info-ZIP’s own Zip program, our primary objectives have been portability and non-MSDOS functionality.
ToolsXZ5.2.5xz: XZ utilities.
ToolsZip3.0Zip is a compression and file packaging/archive utility. Although highly compatible both with PKWARE’s PKZIP and PKUNZIP utilities for MS-DOS and with Info-ZIP’s own UnZip, our primary objectives have been portability and other-than-MSDOS functionality.
Toolsbinutils2.36.1GNU binary utilities.
Toolsbzip21.0.8bzip2 is a freely available, patent free, high-quality data compressor. It typically compresses files to within 10% to 15% of the best available techniques (the PPM family of statistical compressors), whilst being around twice as fast at compression and six times faster at decompression.
ToolscURL7.76.0libcurl is a free and easy-to-use client-side URL transfer library, supporting DICT, FILE, FTP, FTPS, Gopher, HTTP, HTTPS, IMAP, IMAPS, LDAP, LDAPS, POP3, POP3S, RTMP, RTSP, SCP, SFTP, SMTP, SMTPS, Telnet and TFTP. libcurl supports SSL certificates, HTTP POST, HTTP PUT, FTP uploading, HTTP form based upload, proxies, cookies, user+password authentication (Basic, Digest, NTLM, Negotiate, Kerberos), file transfer resume, http proxy tunneling and more.
Toolsexpat2.2.9Expat is an XML parser library written in C. It is a stream-oriented parser in which an application registers handlers for things the parser might find in the XML document (like start tags).
Toolsgettext0.21GNU ‘gettext’ is an important step for the GNU Translation Project, as it is an asset on which we may build many other steps. This package offers to programmers, translators, and even users, a well integrated set of tools and documentation.
Toolsgit2.32.0Git is a free and open source distributed version control system designed to handle everything from small to very large projects with speed and efficiency.
Toolsgroff1.22.4Groff (GNU troff) is a typesetting system that reads plain text mixed with formatting commands and produces formatted output.
Toolsgzip1.10gzip (GNU zip) is a popular data compression program as a replacement for compress.
Toolshelp2man1.48.3help2man produces simple manual pages from the ‘–help’ and ‘–version’ output of other commands.
**ToolsNetworkX2.4NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks.
Toolsnumactl2.0.14The numactl program allows you to run your application program on specific cpu’s and memory nodes. It does this by supplying a NUMA memory policy to the operating system before running your program. The libnuma library provides convenient ways for you to add NUMA memory policies into your own program.
**Toolsqtop53-1qtop is a nifty command-line tool for monitoring queueing systems, esp. PBS/torque. It tries to fit as much information as possible in your screen’s real estate, by stitching together the output of commands like pbsnodes -a, qstat & qstat -q. It is possible to write wrappers for other platforms-people have done so for SGE, OAR etc- or, even examine traces offline and present the sampled information.
Toolsre2c2.1.1re2c is a free and open-source lexer generator for C and C++. Its main goal is generating fast lexers: at least as fast as their reasonably optimized hand-coded counterparts. Instead of using traditional table-driven approach, re2c encodes the generated finite state automata directly in the form of conditional jumps and comparisons.
Toolsutil-linux2.36Set of Linux utilities.

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