The front-end server, all nodes and the storage server are running the latest version of the openSUSE 15 Linux distribution (64 bit). There is a lot of local installed software from several repositories but SCC is also using Software Modules to make a lot of additional software with several versions available. See the Modules tutorial.
Please only install software yourself if you really have to. Instead just let us know, so we can install everything you need (locally or as a software module). We also support Anaconda environments, so if you need one, let us know.
Here is a list of available software packages (excluding some standard packages present on any Linux system). For a complete list of modules with all available versions use "module avail". Please also read the integrated documentation of the modules for further information ("module help").
All simulation jobs are managed using the Grid Engine software (see Usage).
Cluster Tools | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
CMIX | cmix | 18 | A lossless data compression program aimed at optimizing compression ratio at the cost of high CPU/memory usage | |
DMTCP | 2.5.2 | Distributed MultiThreaded Checkpointing: a tool to transparently checkpoint the state of multiple simultaneous applications, including multi-threaded and distributed applications | ||
Elasticsearch | conda [source activate elasticsearch] | 8.10.0 | A distributed, RESTful search engine optimized for speed and relevance on production-scale workloads. | |
Global Arrays Toolkit | ga | 5.4b | Provides an efficient and portable "shared-memory" programming interface for distributed-memory computers | |
hwloc | 2.4.1 | Provides a portable abstraction (across OS, versions, architectures, ...) of the hierarchical topology of modern architectures, including NUMA memory nodes, sockets, shared caches, cores and simultaneous multithreading | ||
Intel MPI | impi | 2021.11 | High performance MPI message library | |
likwid | likwid | 4.2.0 | Lightweight performance tools | |
MPI4Py | mpi4py | 3.0.0 | 3.0.3 | Python bindings for the Message Passing Interface (MPI) standard |
MPICH | mpich(-gnu, -intel) | 3.2 | 3.3.2 | High performance implementation of the MPI standard |
MUMPS | 5.3.5 | A parallel sparse direct solver | ||
MVAPICH2 | mvapich2 | 2.2 | 2.3.4 | MPI-3 over OpenFabrics-IB, OpenFabrics-iWARP, PSM, uDAPL and TCP/IP |
netloc | netloc | 0.5 | The Portable Network Locality (netloc) software package provides network topology discovery tools, and an abstract representation of those networks topologies for a range of network types and configurations | |
OpenMPI | openmpi(/-gnu,-intel) | 2.0.4, 3.0.6, 3.1.6, 4.0.1, 4.0.6, 4.1.3 | 1.10.7 | Open-Source MPI-2 Implementation |
PETSc | 3.14.5 | A suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations | ||
ScaLAPACK | scalapack | 2.0.2 | High-performance linear algebra routines for parallel distributed memory | |
SCOTCH | 6.1.0 | Sequential and parallel graph partitioning, static mapping and clustering, sequential mesh and hypergraph partitioning, and sequential and parallel sparse matrix block ordering | ||
Son of Grid Engine | 8.1.8 | Compute cluster software system (batch-queuing system) | ||
XZ Utils | 5.2.3 | General-purpose data compression software with a high compression ratio (xz) |
Compiler & Development | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
CMake | cmake | 3.27.4 | 3.20.0 | Cross-platform, open-source build system |
Code::Blocks | 13.12 | C, C++ and Fortran IDE | ||
CUDA | cuda | 11.4, 10.1, 9.1, 8.5, 7.5 | A parallel computing platform and programming model created by NVIDIA and implemented by the graphics processing units (GPUs) that they produce | |
Cython | cython (-python36, -python38) | 0.29.23 | 0.29.14 | An optimising static compiler for both the Python programming language and the extended Cython programming language (based on Pyrex) |
Eclipse including many plugins | 4.9.0 | An integrated development environment (IDE). It contains a base workspace and an extensible plug-in system for customizing the environment. | ||
GDB | 10.1 | GNU Project debugger | ||
GHC | 8.10.4 | A state-of-the-art, open source compiler and interactive environment for the functional language Haskell | ||
GNU | gnu | 5.5.0, 6.5.0, 7.5.0, 8.5.0, 9.4.0, 10.3.0, 11.3.0,12.2.0, 13.1.0 | 7.5.0 | GNU C/C++/Fortran compiler (gcc, g++, gfortan) |
Go | 1.15 | An open source programming language that makes it easy to build simple, reliable, and efficient software | ||
Intel | intel | 2024.0 | Intel(R) C/C++/Fortran Compiler und Debugger (icx, icpx, ifort, idb) | |
Julia | julia | 1.10.2 | 1.6.2 | A high-level, high-performance dynamic programming language for technical computing (including many packages) |
LLVM | llvm,clang,flang, openmp | 16.0.6 | 11.0 | Collection of modular and reusable compiler and toolchain technologies including C/C++ compiler (clang) and Fortran compiler (flang) |
Lua | 5.1.5 | A powerful, fast, lightweight, embeddable scripting language | ||
Neovim | neovim | 0.9.2 | 0.4.4 | Hyperextensible Vim-based text editor |
Numba | conda [source activate numba] | 0.54.1 | A JIT compiler that translates a subset of Python and NumPy code into fast machine code | |
NVIDIA HPC SDK | nvhpc | 21.9 | NVIDIA HPC Software Development Kit (Includes CUDA 11.4 and PGI compiler) | |
Ocaml | 4.05.0 | A general purpose industrial-strength programming language with an emphasis on expressiveness and safety | ||
Intel SDK for OpenCL | 2014 (4.6.0.92) | Software development environment for OpenCL* applications | ||
PathScale | pathscale | 4.0.12.1 | PathScale EKOPath Compiler Suite (pathcc, pathCC, pathf95) | |
Perl | perl | 5.30.0 | 5.26.1 | A highly capable, feature-rich programming language |
PGI | pgi | 21.9 (2021) | Fortran, C and C++ compilers for HPC systems (pgcc, pgc++, pgfortran, pgprof) supporting OpenACC (Community Edition) | |
Python | python | 3.6.8, 3.8.9, 3.10.4 | 2.7.18/3.6.13 | Python Programming Language |
Ray/RLlib | conda [source activate ray] | 1.13.0 | General-purpose and universal distributed compute framework, run any compute-intensive Python workload — from distributed training or hyperparameter tuning to deep reinforcement learning and production model serving | |
SLOCCount | sloccount | 2.26 | A set of tools for counting physical Source Lines of Code (SLOC) in a large number of languages | |
Solaris Studio | oracle | 12.3 | Advanced C, C++ and Fortran development tool suite (cc, CC, f77, f95) | |
Spyder | conda [source activate spyder] | 5.3.1 | A powerful scientific environment written in Python, for Python, and designed by and for scientists, engineers and data analysts | |
Valgrind | 3.16.1 | A system for debugging and profiling Linux programs | ||
Visual Studio Code | 1.66.1 | A source-code editor that can be used with a variety of programming languages |
Scientific Libraries | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
ACML | acml(/gnu,intel) | 5.1.0 | AMD Core Math Library (LAPACK, BLAS, FFT, ...) | |
ALGLIB | alglib | 3.10.0 | A cross-platform numerical analysis and data processing library | |
Armadillo | armadillo(/mkl,openblas,atlas) | 8.600.0 | 10.6.0 | C++ linear algebra library |
arpack-ng | 3.8.0 | A collection of Fortran77 subroutines designed to solve large scale eigenvalue problems | ||
ATLAS | atlas | 3.10.1 | Automatically Tuned Linear Algebra Software | |
Boost | boost | 1.71.0 | 1.75.0 | Free peer-reviewed portable C++ source library |
Ceres Solver | ceres-solver | 1.14.0 | 2.0.0 | Portable C++ library that allows for modeling and solving large complicated nonlinear least squares problems |
CLN | 1.3.6 | A library for efficient computations with all kinds of numbers in arbitrary precision | ||
Eigen | eigen | 3.3.8 | 3.3.9 | A C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms |
fastrand | fastrand | 1.2.1 | Fast random number generation in Python using PCG | |
FETK | fetk | 1.5 | Finite Element ToolKit (FETK) is a collaboratively developed, evolving collection of adaptive finite element method (AFEM) software libraries and tools for solving coupled systems of nonlinear geometric partial differential equations (PDE) | |
FFTW | fftw(/double,single - gnu,intel) | 3.3.10 | 3.3.9 | "Fastest Fourier Transform in the West" library for computing the discrete Fourier transform (DFT) in one or more dimensions |
FGSL | fgsl(/gnu482,gnu490,intel) | 1.2.0 | A Fortran interface to the GNU Scientific Library | |
GiNaC | 1.8.0 | A C++ library designed to allow the creation of integrated systems that embed symbolic manipulations together with more established areas of computer science (like computation- intense numeric applications, graphical interfaces, etc. | ||
GLPK | 5.0 | GLPK (GNU Linear Programming Kit) package for solving large-scale linear programming (LP), mixed integer programming (MIP), and other related problems | ||
GMP | 6.1.2 | GNU Multiple precision arithmetic library | ||
GSL | gsl(gnu,intel) | 1.16, 2.7 | 2.6 | GNU Scientific Library (GSL) is a numerical library for C and C++ programmers |
h5py | h5py | 3.1.0 | Pythonic interface to the HDF5 binary data format | |
HDF5 | hdf5(gnu,intel) | 1.8.21 | 1.10.7 | A data model, library, and file format for storing and managing data |
HYPRE | 2.20.0 | A library for solving large, sparse linear systems of equations on massively parallel computers | ||
Imbalanced Learn | imblearn | 0.5.0 | A Python Toolbox to Tackle the Curse of Imbalanced Datasets in Machine Learning | |
IPP | ipp | 2021.7.0 | Intel(R) Integrated Performance Primitives | |
IT++ | 4.3.1 | A C++ library of mathematical, signal processing and communication classes and functions | ||
Keras | 2.3.1 | A high-level neural networks API, written in Python | ||
LAPACK | 3.9.0 | Provides routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems | ||
Lapack++ | lapack++ | 2.5.4 | A library for high performance linear algebra computations | |
Libcerf | 1.5 | A self-contained numeric library that provides an efficient and accurate implementation of complex error functions, along with Dawson, Faddeeva, and Voigt functions | ||
Libctl | 4.5.0 | A free Guile-based library implementing flexible control files for scientific simulations | ||
Lmfit | Provides a high-level interface to non-linear optimization and curve fitting problems for Python | |||
MKL | mkl | 2024.0 | Intel(R) Math Kernel Library (MKL) including all interfaces (fftw, blas, lapack) | |
MPFR | 4.0.2 | A library for multiple-precision floating-point computations with correct rounding | ||
MPIR | 3.0.0 | A multiprecision integer (bignum) library forked from the GMP | ||
nestedsums | nestedsums | 1.4.12 | For the symbolic expansion of a certain class of transcendental functions | |
NetCDF | netcdf(-gnu,intel) | 4.6.3 | 4.8.0 | A set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data |
nfft | nfft | 3.2.3 | A C subroutine library for computing the nonequispaced discrete Fourier transform (NDFT) in one or more dimensions | |
NLopt | 2.7.0 | A free/open-source library for nonlinear optimization | ||
NumPy | numpy (-python27/34/36) | 1.16.2 | 1.17.3 | The fundamental package for scientific computing with Python |
OpenBLAS | openblas | 0.2.19 | 0.3.16 | An optimized BLAS library based on GotoBLAS2 |
OpenCV | 4.5.2 | Open Source Computer Vision Library) is an open source computer vision and machine learning software library | ||
PFFT | pfft | 1.0.7 | A parallel FFT software library based on MPI | |
pyFFTW | 0.12.0 | A pythonic wrapper around FFTW, the speedy FFT library. | ||
PyTorch | conda [source activate pytorch-0.4.0-py36] | 0.4.0 |
| |
Scikit-learn | 0.23.2 (Python 3) | A machine learning library for the Python programming language | ||
SciPy | scipy (-python27/34/36) | 1.2.1 | 1.3.3 | A Python-based ecosystem of open-source software for mathematics, science, and engineering |
Seaborn | seaborn (-python2/3) | 0.8.1 | A Python visualization library based on matplotlib | |
SimPy | simpy (-python34/36) | 3.0.11 | A process-based discrete-event simulation framework based on standard Python | |
Spglib | spglib | 1.9.2 | 1.16.1 | A library for finding and handling crystal symmetries |
SuiteSparse | 5.10.1 | A Suite of Sparse matrix packages | ||
SymPy | 1.5.1 | A Python library for symbolic mathematics | ||
TensorFlow | conda (source activate tensorflow2/tensorflow2-gpu) | 2.6.0/2.4.1 | 1.14.0 | A library for numerical computation using data flow graphs |
TBB | tbb | 2021.8.0 | Intel(R) Thread Building Blocks | |
Thrust | thrust | 1.7.0 | A parallel algorithms library which resembles the C++ Standard Template Library (STL) | |
tinyarray | tinyarray | 1.0.5 | Tinyarrays are similar to NumPy arrays, but optimized for small sizes | |
tricubic | tricubic | 1.0 | Tricubic interpolation in three dimensions | |
TRNG | trng | 4.24 | Tina's Random Number Generator Library (TRNG) is a state of the art C++ pseudo-random number generator library for sequential and parallel Monte Carlo simulations | |
Voro++ | 0.4.6 | A software library for carrying out three-dimensional computations of the Voronoi tessellation |
Mathematics | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
CGAL | 5.2.1 | Provides easy access to efficient and reliable geometric algorithms | ||
Cubature | cubature | 1.0.2 | Adaptive multidimensional integration (cubature) of vector-valued integrands over hypercubes | |
GDAL | 3.3.1 | A translator library for raster and vector geospatial data formats | ||
GEOS | 3.9.1 | Geometry Engine - a C++ port of the Java Topology Suite (JTS) | ||
GNU data language (GDL) | 3.34.0 | A free/open source incremental compiler compatible with IDL and to some extent with PV-WAVE | ||
harminv | harminv | 1.4 | 1.4.1 | Solve the problem of harmonic inversion ? given a discrete-time, finite-length signal that consists of a sum of finitely-many sinusoids (possibly exponentially decaying) in a given bandwidth, it determines the frequencies, decay constants, amplitudes, and phases of those sinusoids |
IDL | idl | 7.0 | Interactive Data Language, a programming language used for data analysis | |
Maple | maple | 11.0 | A commercial computer algebra system | |
Mathematica | mathematica | 8.0.4, 9.0.1, 10.4.1, 11.1.1, 11.2.0, 11.3.0, 12.3.1, 13.3.1, 14.0.0 | A computational software program used in scientific, engineering, and mathematical fields and other areas of technical computing | |
Matlab | matlab | 9.15.0 (2023b) | A numerical computing environment and fourth-generation programming language | |
Maxima | 5.45.1 | A system for the manipulation of symbolic and numerical expressions, including differentiation, integration, Taylor series, Laplace transforms, ordinary differential equations, systems of linear equations, polynomials, and sets, lists, vectors, matrices, and tensors | ||
MeshLab | meshlab | 1.3.3 | Extensible system for the processing and editing of unstructured 3D triangular meshes | |
METIS | 5.1.0 | A set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices | ||
mlrose | conda [source activate mlrose] | 1.3.0 | A Python package for applying some of the most common randomized optimization and search algorithms to a range of different optimization problems, over both discrete- and continuous-valued parameter spaces | |
NETGEN | 6.2.2101 | A multi-platform automatic mesh generation tool capable of generating meshes in two and three dimensions | ||
Octave | 6.2.0 | GNU Octave is a high-level interpreted language, primarily intended for numerical computations. The Octave language is quite similar to Matlab so that most programs are easily portable | ||
OpenCSG | 1.3.2 | A library that does image-based CSG rendering using OpenGL | ||
OpenSCAD | 2021.01 | A software for creating solid 3D CAD objects | ||
PARI | 2.13.1 | A widely used computer algebra system designed for fast computations in number theory | ||
PARMETIS | parmetis | 4.0.3 | An MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices | |
Proj.4 | 7.0.0 | Cartographic Projections Library | ||
pypol | pypol | 0.6 | Manage monomials, polynomials and algebraic fraction | |
R | R | 3.6.3, 4.3.1 | 3.5.0 | A free software environment for statistical computing and graphics (including many additional packages) |
ReadStat | readstat | 1.1.4 | 1.1.5 | A command-line tool and library for reading files from popular stats packages |
SAGE | sage | 8.9 | A free open-source mathematics software system that combines the power of many existing packages into a common Python-based interface | |
TetGen | 1.5.1 | A Quality Tetrahedral Mesh Generator and a 3D Delaunay Triangulator | ||
wxMaxima | 21.05.2 | A document based interface for the computer algebra system Maxima |
Physics | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
ABINIT | abinit(/gnu,intel) | 8.10.3 | A package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis | |
ASE | ase | 3.17.0 | An Atomistic Simulation Environment written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations | |
Atompaw | atompaw | 4.1.0.6 | A Projector Augmented Wave (PAW) code for electronic structure calculations | |
BerkeleyGW | berkelygw | 2.0.0 | A set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules | |
BigDFT | bigdft | TODO | A DFT massively parallel electronic structure code using a wavelet basis set | |
CP2K | cp2k/(intel14/intel15-mkl-impi/openmpi) | 3.0 | A program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems | |
COMSOL | comsol [Please contact us before use] | 6.0 | A system to model and simulate any physics-based system | |
CPMD | cpmd | 4.1(gnu/intel-omp/openmpi) | The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics | |
Dacapo | dacapo | TODO | A total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials | |
DDSCAT | ddscat (-gnu/intel,-openmpi/impi) | 7.3.3 | Discrete Dipole Scattering - calculating scattering and absorption of light by irregular particles and periodic arrangement of irregular particles | |
ELK | elk (-gnu/gnu-mkl/intel-mkl) | 6.3.2 | An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features | |
EPW | epw | 3.0.0 | Calculates properties related to the electron-phonon interaction using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions | |
ESPResSo | espresso | TODO | A highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of coarse-grained atomistic or bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology | |
Gascoigne3D | gascoigne3d | 20210105 | A flexible finite element toolkit [LINK_LIBRARIES($ENV{GASCOIGNE_LIBS})] | |
Geant | geant | 4.10.03.p03 | A toolkit for the simulation of the passage of particles through matter | |
GPAW | gpaw(/gnu,intel - mkl/openblas - impi,openmpi) | 1.5.1 | A density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE) | |
kwant | conda [source activate kwant] | 1.4.3 | A Python package for numerical calculations on tight-binding models with a strong focus on quantum transport | |
LAMMPS | lammps [-l h_vmem=4G & -q scc,long,pc] | 29Sep21u2 | A classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator | |
latgen | latgen | 1.50 | Code to generate crystalline structures with selected lattices and orientations | |
Libint | libint | 1.1.5 | A high-performance library for computing Gaussian integrals in quantum mechanics | |
Libxc | libxc | 3.0.1, 4.3.4 | 4.2.3 | A library of exchange-correlation functionals for density-functional theory |
Lumerical | 2022R1 | Multiphysics-style simulation workflows to model optical, electrical and thermal effects at the physical level | ||
magpar | magpar | TODO | A finite element micromagnetics package which combines several unique features | |
MEEP | meep | 1.3 | 1.9.0 | A free finite-difference time-domain (FDTD) simulation software package developed at MIT to model electromagnetic systems |
MOOSE | moose | TODO | Multiphysics Object-Oriented Simulation Environment (MOOSE) is a finite-element, multiphysics framework | |
MPB | mpb | 1.5 | MIT Photonic-Bands (MPB) package is a free program for computing the band structures (dispersion relations) and electromagnetic modes of periodic dielectric structures | |
mumax³ | mumax | 20220831, 20220831-ME | A GPU-accelerated micromagnetic simulation program (with magnetoelastic extension) | |
Nmag | nmag | TODO | A micromagnetic simulation package | |
Octopus | octopus | 9.0 | A scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types | |
OpenEMS | 0.0.35 | A free and open electromagnetic field solver using the FDTD method | ||
OpenFOAM | 2106 | A free, open source CFD software package | ||
OpenMD | openmd | TODO | An open source molecular dynamics engine which is capable of efficiently simulating liquids, proteins, nanoparticles, interfaces, and other complex systems | |
OpenMX | openmx I_MPI_OFI_PROVIDER=Verbs | 3.9.5 | Open source package for Material eXplorer is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions | |
Phonopy | phonopy | 2.1.1 | Phonon calculations at harmonic and quasi-harmonic levels | |
Qiskit | conda source activate qiskit | 0.30.1 | An SDK for working with quantum computers at the level of pulses, circuits, and application modules. | |
Quantum Espresso | quantumespresso(-gnu/intel,openmpi/impi) | 6.5 | 6.4.1 | An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale |
Questaal | questaal | 20190501 | A suite of electronic structure programs | |
QuTiP | qutip | 4.2.0 | A software for simulating the dynamics of open quantum systems | |
ROOT | root | 6.08.00 | 5.34.38 | The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data in a very efficient way |
SCUFF-EM | scuff-em | 20190612 | Boundary-element analysis of problems in computational physics and engineering | |
SIESTA | siesta [OMPI_MCA_btl_openib_flags=305] | 4.0.2, 4.1-b4 | Perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids (siesta, transiesta, tbtrans, ...) | |
Spinach | matlab/2020b [set NumWorkers to max. 20 in parallel pool and start parallel pool] | 2.5.5459 | A fast spin dynamics simulation library that supports NMR, EPR, MRI, DNP, MAS, Optimal Control, PHIP, singlet state NMR, and other forms of Magnetic Resonance spectroscopy | |
Spirit | spirit | 2.1.1 | SPIN SIMULATION FRAMEWORK | |
SPR-KKR | sprkkr | 6.3.2 | Band structure program package | |
structure-factor | conda [source activate structure-factor] | 2.2.1 | Approximate the structure factor of a stationary point process, test its hyperuniformity, and identify its class of hyperuniformity | |
TINKER | tinker | 6.3.3 | The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers | |
Units | 2.21 | GNU Units converts quantities expressed in various systems of measurement to their equivalents in other systems of measurement | ||
Wannier 90 | wannier90 | 2.0.1 | Maximally-localised Wannier functions (MLWFs) | |
XBAND | xband | 6.3 | A graphical user interface for band structure calculations |
Chemistry | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
Alphafold | conda [source activate alphafold-2.3.2] | 2.3.2 | Implementation of the inference pipeline of AlphaFold v2.0 (use the script alphafold.sh in $PATH) | |
ANMR | anmr | 2.0.2 | Calculation of NMR spectra with CENSO (including nmrplot.py) | |
CCPN | ccpn [just register on first usage] | 3.0.3 | Collaborative Computing Project for NMR (assign) | |
CENSO | censo | 1.2.0 | Commandline Energetic SOrting (CENSO). A sorting algorithm for efficient evaluation of Structure Ensembles (SE). | |
CREST | crest | 2.12 | A utility and driver program for the semiempirical quantum chemistry package xtb | |
g_fca | g_fca | 2.0 | Full Correlation Analysis of Conformational Protein Dynamics | |
GAUSSIAN | gaussian [Please contact us before use] | 16-B01 | State-of-the-art capabilities for electronic structure modeling | |
Gromacs | gromacs | 4.6.7, 2022.4 | A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles | |
Mercury | mercury [Please contact us before use] | 2020.3.0 | Crystal Structure Visualisation, Exploration and Analysis Made Easy | |
NWChem | nwchem | TODO | Provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently | |
OpenBabel | 2.4.1 | A chemical toolbox designed to speak the many languages of chemical data | ||
ORCA | orca | 5.0.4 | An ab initio, DFT, and semi-empirical SCF-MO package | |
Smoldyn | 2.61 | A computer program for cell-scale biochemical simulations | ||
XPlor-NIH | xplor-nih | 3.4 | A structure determination program which builds on the X-PLOR program, including additional tools developed at the NIH |
Biology | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
ABYSS | abyss | 2.2.4 | A de novo sequence assembler intended for short paired-end reads and large genomes | |
AEM 3D | aem3d [Demo] | 533 | 3-Dimensional coupled Hydrodynamic-Aquatic Ecosystem Model | |
ANTs | ants | 2.3.5, 20210608 | Computes high-dimensional mappings to capture the statistics of brain structure and function | |
aTRAM | atram | 2.3.1 | An iterative assembler that performs reference-guided local de novo assemblies using a variety of available methods | |
Augustus | augustus | 3.3.3 | Predicts genes in eukaryotic genomic sequences | |
BamTools | bamtools | 2.5.1 | Provides both a programmer's API and an end-user's toolkit for handling BAM files | |
BBMap | bbmap | 38.73 | A short read aligner, as well as various other bioinformatic tools | |
Beagle | beagle | 3.1.2 | General purpose library for evaluating the likelihood of sequence evolution on trees | |
BEAST | beast | 2.6.7 | A cross-platform program for Bayesian phylogenetic analysis of molecular sequences (uses Beagle for GPU detection) | |
bedtools | bedtools | 2.26.0 | A swiss-army knife of tools for a wide-range of genomics analysis tasks | |
biohazard | 2.2 (scc/scc2 only) | A library for Bioinformatics, mostly centered on the BAM file format for Next Generation Sequencing data | ||
Biopython | biopython | 1.70 | A set of freely available tools for biological computation | |
BLAST | blast | 2.13.0 | Basic Local Alignment Search Tool - An algorithm for comparing primary biological sequence information | |
Bowtie | bowtie | 1.1.2 | An ultrafast, memory-efficient short read aligner | |
Bowtie2 | bowtie2 | 2.3.5.1 | An ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences | |
bpp | bpp | 4.3.0 | A versatile high-performance version of the BPP software | |
BUSCO | busco | 3.0.2 | Quantitative measures for the assessment of genome assembly, gene set, and transcriptome completeness, based on evolutionarily-informed expectations of gene content from near-universal single-copy orthologs | |
BWA | bwa | 0.7.17 | Mapping low-divergent sequences against a large reference genome, such as the human genome | |
Cactus | conda[source activate cactus] | 2.0.4 | A reference-free whole-genome multiple alignment program | |
CAFE 5 | cafe5 | 5.0 | Computational Analysis of gene Family Evolution | |
Canu | canu | 1.5 | A fork of the Celera Assembler, designed for high-noise single-molecule sequencing | |
cblaster | conda [source activate cblaster] | 1.3.12 | A tool for finding clusters of co-located homologous sequences in BLAST searches | |
CCP4 | ccp4 | 7.0.072 | Integrated suite of programs that allows researchers to determine macromolecular structures by X-ray crystallography, and other biophysical techniques | |
CcpNmr | ccpnmr | 3.0.4 | NMR Analysis | |
CCS | conda [source activate ccs] | 5.0.0 | Combines multiple subreads of the same SMRTbell molecule using a statistical model to produce one highly accurate consensus sequence, also called a HiFi read, along with base quality values | |
CD-Hit | cdhit | 4.6.6 | A very widely used program for clustering and comparing protein or nucleotide sequences | |
CheckM | checkm | 1.1.2 | A set of tools for assessing the quality of genomes recovered from isolates, single cells, or metagenomes | |
clinker | conda [source activate clinker] | 0.0.27 | Gene cluster comparison figure generator | |
Colin Dewey's Software | cnd | 2017.11.30 | Colin Dewey's computational biology programs and small utility programs | |
CS-Rosetta | csrosetta | 1.1, 3.6 | A set of tools that allow efficient use of NMR chemical shifts to perform de novo protein structure determination | |
cutadapt | cutadapt | 2.4 | Finds and removes adapter sequences, primers, poly-A tails and other types of unwanted sequence from your high-throughput sequencing reads. | |
DIAMOND | diamond | 2.1.0 | A sequence aligner for protein and translated DNA searches, designed for high performance analysis of big sequence data | |
digit | digit | 20200617 | Detect interchromosomal translocations utilizing mate pair or paired end sequencing data | |
DRAM | conda [source activate DRAM] | 1.2.3 | Distilled and Refined Annotation of Metabolism is a tool for annotating metagenomic assembled genomes and VirSorter identified viral contigs | |
Dsuite | dsuite | 20200909 | Fast D-statistics and related admixture evidence from VCF files | |
ecoPCR | ecopcr | 1.0.0 | An electronic PCR software | |
ecoPrimers | ecoprimers | 0.4 | Finds primers from a set of sequences | |
Elastix | elastix | 4.9.0 | A collection of algorithms that are commonly used to solve (medical) image registration problems | |
Exonerate | exonerate | 2.4.0 | A generic tool for pairwise sequence comparison | |
FALCON | falcon | 1.8.7 | Experimental PacBio diploid assembler | |
FastQC | fastqc | 0.11.8 | A quality control tool for high throughput sequence data | |
fastq-pair | fastqpair | 1.0 | Rewrite paired end fastq files to make sure that all reads have a mate and to separate out singletons | |
fastsimcoal2 | fastsimcoal | 2.6.0.3 | Fast sequential Markov coalescent simulation of genomic data under complex evolutionary model | |
FastTree | fasttree | 2.1.11 | Infers approximately-maximum-likelihood phylogenetic trees from alignments of nucleotide or protein sequences | |
fineSTRUCTURE | finestructure | 4.1.1 | A fast and powerful algorithm for identifying population structure using dense sequencing data | |
FreeBayes | freebayes | 1.2.0 | A Bayesian genetic variant detector designed to find small polymorphisms, specifically SNPs (single-nucleotide polymorphisms), indels (insertions and deletions), MNPs (multi-nucleotide polymorphisms), and complex events (composite insertion and substitution events) smaller than the length of a short-read sequencing alignment | |
GEM | gem | 3.4 | High resolution peak calling and motif discovery for ChIP-seq and ChIP-exo data | |
glactools | glactools | 20210304 | A set of command-line tools for the management of Genotype Likelihood (GL) and Allele Counts (AC) | |
GTDB-Tk | conda [source activate gtdbtk-1.7.0] | 1.7.0 | A toolkit for assigning objective taxonomic classifications to bacterial and archaeal genomes based on the Genome Database Taxonomy | |
HiCExplorer | conda/2020.11 [source activate hicexplorer] | 3.6 | Hi-C data analysis from processing to visualization | |
HMMER | hmmer | 3.3 | For searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models | |
HTSeq | htseq | 0.11.1 | A Python package that provides infrastructure to process data from high-throughput sequencing assays | |
HyDe | hyde | 0.4.3 | A software package that detects hybridization in phylogenomic data sets using phylogenetic invariants | |
inStrain | conda [source activate instrain] | 1.5.3 | Analysis of co-occurring genome populations from metagenomes | |
ipyrad | conda [source activate ipyrad] | 0.9.81 | An interactive assembly and analysis toolkit for restriction-site associated DNA (RAD-seq) and related data types | |
IQ-TREE | iqtree | 1.6.2, 2.0.6 | A fast and effective stochastic algorithm for estimating maximum-likelihood phylogenies | |
iRep | irep | 1.10 | Scripts for estimating bacteria replication rates based on population genome copy number variation | |
Kaiju | kaiju | 1.9.0 | A program for the taxonomic classification of high-throughput sequencing reads | |
kallisto | kallisto | 0.46.0 | A program for quantifying abundances of transcripts from bulk and single-cell RNA-Seq data | |
KAT | kat | 2.4.2 | Suite of tools that, through the use of k-mer counts, help the user address or identify issues | |
Kraken | kraken | 2.0.9-beta | A taxonomic classification system using exact k-mer matches to achieve high accuracy and fast classification speeds | |
Krona | krona | 2.7.1 | Allows hierarchical data to be explored with zooming, multi-layered pie charts | |
libbam | libbam | 20200908 | Various programs with bamtools | |
Long Ranger | longranger | 2.2.2 | A set of analysis pipelines that processes Chromium sequencing output to align reads and call and phase SNPs, indels, and structural variants [/work/DATA/longranger/refdata-hg19-2.1.0/] | |
LoReAn | [contact us] | 2.0 | An automated annotation pipeline designed for eukaryotic genome annotation | |
MACS | conda [source activate macs2] | 2.2.7.1 | Model-based Analysis of ChIP-Seq | |
MAFFT | mafft | 7.453 | Multiple alignment program for amino acid or nucleotide sequences | |
MafFilter | maffilter | 1.3.1 | Analysis of genome alignments | |
mapDamage | mapdamage | 2.2.1 | Tracking and quantifying damage patterns in ancient DNA sequences | |
McCortex | mccortex | 20210108 | Population De Novo Assembly and Variant Calling | |
MEGA | 11.0.11 (@scc, scc2) | Molecular Evolutionary Genetics Analysis | ||
MEGAN | /software/bin/MEGAN | A comprehensive toolbox for interactively analyzing microbiome data | ||
MEME | meme | 5.4.1 | Discover novel motifs in collections of unaligned nucleotide or protein sequences, and perform a wide variety of other motif-based analyses | |
Metadamage | conda [source activate metadamage-0.4.5] | 0.4.5 | Ancient Damage Estimation for Metagenomics | |
MetAnnotate | metannotate | 20210204 | Search, classify, and compare metagenomes [metannotate] | |
metaSNV | metasnv | 1.0.3 | A pipeline for calling metagenomic single nucleotide variants (SNVs). Database freeze9 in $METASNV_HOME/db/ | |
MIDAS | midas | 1.3.2 | Metagenomic Intra-Species Diversity Analysis System | |
Minimap2 | minimap2 | 2.22 | A versatile sequence alignment program that aligns DNA or mRNA sequences against a large reference database | |
miRDeep2 | mirdeep2 | 0.1.3 | Discovers active known or novel miRNAs from deep sequencing data | |
Morpheus | morpheus | 2.2.5 | A modeling and simulation environment for the study of multi-scale and multicellular systems | |
Mothur | mothur (-smp, -mpi) | 1.43.0 | A single piece of open-source, expandable software to fill the bioinformatics needs of the microbial ecology community | |
MultiQC | multiqc | 1.6 | A tool to create a single report with interactive plots for multiple bioinformatics analyses across many samples | |
MUSTANG | mustang | 3.2.4 | MUltiple (protein) STructural AligNment alGorithm | |
network-aware-bwa | network-aware-bwa | 0.5.10-evan.10 | Burrows Wheeler Aligner with networking capabilities | |
NetworkX | networkx | 1.11, 2.1 | A Python package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks | |
NGSeXplore | ngsexplore | 0.1.5 | Exploratory Data Analysis of NGS Sequence Data | |
ngsLCA | ngslca | 1.0.0 | Next generation sequence Least Common Ancestor algorithmext generation sequence Least Common Ancestor algorithm | |
NMRPipe | nmrpipe [needs . in PATH] | 10.9 (20210121) | A collection of programs and scripts for manipulating multidimensional Nuclear Magnetic Resonance (NMR) data | |
OBITools | obitools | 1.2.12, 3.0.1-beta24, 4.0.3 | A set of python programs developed to simplify the manipulation of sequence files | |
Octopus | octopus_bio | 0.7.2 | A mapping-based variant caller that implements several calling models within a unified haplotype-aware framework | |
Oligotyping | oligotyping | 2.1 | A computational method that helps microbial ecologists to investigate concealed diversity within their operational taxonomic units at an extremely precise level by utilizing very subtle variations among 16S Ribosomal RNA gene sequences | |
Opera-LG | opera_lg | 2.0.6 | Optimal Paired-End Read Assembler is a sequence assembly program | |
Oyster River Protocol | orp | 2.2.8 | Evidenced based method for optimizing transcriptome assembly | |
PartitionFinder | partitionfinder | 2.1.1 | Select best-fit partitioning schemes and models of molecular evolution for phylogenetic analyses (PartitionFinder) | |
PAUP | paup | 4.0a166 | Phylogenetic Analysis Using PAUP | |
PhyloBayes | phylobayes | 3.3f, mpi1.8b | Bayesian Monte Carlo Markov Chain (MCMC) sampler for phylogenetic reconstruction | |
Picard | picard | 2.7.1 | A set of command line tools for manipulating high-throughput sequencing (HTS) data and formats such as SAM/BAM/CRAM and VCF | |
Pilon | pilon | 1.24 | Automatically improve draft assemblies. Find variation among strains, including large event detection (pilon) | |
Platanus | platanus | 2.2.2 | PLATform for Assembling NUcleotide Sequences (platanus_allee) | |
PLINK | plink | 2.00a2.3 | Whole genome association analysis toolset, designed to perform a range of basic, large-scale analyses in a computationally efficient manner | |
Popoolation | popoolation | 1.2.2 | A pipeline for analysing pooled next generation sequencing data | |
Popoolation2 | popoolation2 | 1201 | Allows to compare allele frequencies for SNPs between two or more populations and to identify significant differences | |
pplacer | pplacer | 1.1.alpha19 | Places query sequences on a fixed reference phylogenetic tree to maximize phylogenetic likelihood or posterior probability according to a reference alignment | |
Prodigal | prodigal | 2.6.3 | (Prokaryotic Dynamic Programming Genefinding Algorithm) is a microbial (bacterial and archaeal) gene finding program | |
Prokka | conda [source activate prokka] | 1.14.6 | A software tool to annotate bacterial, archaeal and viral genomes quickly and produce standards-compliant output files | |
Pysam | pysam | 0.19.0 | A python module for reading and manipulating files in the SAM/BAM format | |
QIIME | conda/5.2.0 [source activate qiime1] | 1.9.1 | An open-source bioinformatics pipeline for performing microbiome analysis from raw DNA sequencing data | |
QIIME 2 | conda [source activate qiime2-2021.11] | 2021.11 | A next-generation microbiome bioinformatics platform (including q2-picrust2) | |
Relate | relate | 1.1.2 | Estimate genome-wide genealogies for thousands of samples | |
RepeatModeler | repeatmodeler | 1.0.11, 2.0 | A de-novo repeat family identification and modeling package | |
Rosetta | rosetta | 3.8 | Algorithms for computational modeling and analysis of protein structures | |
RSEM | rsem | 1.3.3 | Accurate quantification of gene and isoform expression from RNA-Seq data | |
Salmon | salmon | 0.14.1 | A tool for quantifying the expression of transcripts using RNA-seq data | |
SAMtools | samtools/bcftools | 1.10 | A suite of programs for interacting with high-throughput sequencing data | |
samtools-patched | samtools-patched | 0.1.18-evan8 | A copy of samtools (from samtools.sf.net) with lots of patches | |
SAP | conda [source activate sap] | 2021-04-20 | Statistical assingment of an unknown DNA sequence to taxa represented by sequences in GenBank | |
Seqtk | seqtk | 20210622 | A fast and lightweight tool for processing sequences in the FASTA or FASTQ format | |
SHAPEIT | shapeit | 2.r904 | A fast and accurate method for estimation of haplotypes (aka phasing) from genotype or sequencing data | |
SMRT Link | [Please ask] | 9.0 | SMRT Analysis software suite is designed for use with Single Molecule, Real-Time (SMRT) Sequencing data. You can analyze, visualize, and manage your data through an intuitive GUI | |
SnpEff | snpeff | 5.0e | A variant annotation and effect prediction tool [snpEff] | |
SPAdes | spades | 3.14.1 | An assembly toolkit containing various assembly pipelines | |
SRA Tools | sra-tools/fastq | 3.0.10 | THE NCBI SRA (Sequence Read Archive) Tools | |
Stacks | stacks | 2.53 | A software pipeline for building loci from short-read sequences, such as those generated on the Illumina platform | |
STAR | star | 2.6.1d | RNA-seq aligner | |
Sumaclust | sumaclust | 1.0.36 | Cluster sequences in a way that is fast and exact at the same time | |
SVIM | conda [source activate svim] | 1.4.2 | A structural variant caller for third-generation sequencing reads | |
SVIM-asm | conda [source activate svim-asm] | 1.0.2 | A structural variant caller for haploid or diploid genome-genome alignments | |
SWAN | swan | 41.31 | A third-generation wave model that computes random, short-crested wind-generated waves in coastal regions and inland waters | |
Standard RAxML | raxml | 8.2.12 | Randomized Axelerated Maximum Likelihood | |
STRUCTURE | structure | 2.3.4 | A software package for using multi-locus genotype data to investigate population structure | |
Supernova | supernova | 2.1.1 | A software package for de novo assembly from Chromium Linked-Reads that are made from a single whole-genome library from an individual DNA source | |
tetrad | conda [source activate tetrad] | 0.9.13 | Phylogenetic species tree inference using phylogenetic invariants and quartet joining | |
TransDecoder | transdecoder | 5.7.0 | Identifies candidate coding regions within transcript sequences | |
Trimmomatic | trimmomatic | 0.39 | A flexible read trimming tool for Illumina NGS data | |
Trinity | trinity | 2.8.4 | A novel method for the efficient and robust de novo reconstruction of transcriptomes from RNA-seq data | |
UMI-tools | conda [source activate umi_tools] | 1.1.1 | Tools for dealing with Unique Molecular Identifiers (UMIs)/Random Molecular Tags (RMTs) and single cell RNA-Seq cell barcodes | |
vcflib | vcflib | 20190606 | A C++ library for parsing and manipulating VCF files | |
vcftools | vcftools | 0.1.15 | A set of tools for working with VCF files, such as those generated by the 1000 Genomes Project | |
VSEARCH | vsearch | 2.3.1 | De novo and reference based chimera detection, clustering, full-length and prefix dereplication, rereplication, reverse complementation, masking, all-vs-all pairwise global alignment, exact and global alignment searching, shuffling, subsampling and sorting | |
wLogDate | wlogdate | 1.0.2 | A method for dating phylogenetic trees |
Visualization | ||||
---|---|---|---|---|
Name | Module (options) [requirements] | Latest Versions | Local Version | Notes |
Avogadro | 1.93.0 | An advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas | ||
Blender | blender | 3.4.1 | 2.82a | 3D computer graphics software toolset used for creating animated films, visual effects, art, 3D-printed models, motion graphics, interactive 3D applications, virtual reality, and, formerly, video games |
Chimera | chimera | 1.11.2 | A highly extensible program for interactive visualization and analysis of molecular structures and related data | |
Elastix | elastix | 4.9.0 | A collection of algorithms that are commonly used to solve (medical) image registration problems | |
fityk | 1.3.1 | A program for data processing and nonlinear curve fitting | ||
gnuplot | 5.2.2 | A portable command-line driven graphing utility | ||
Grace | 5.1.25 | A WYSIWYG 2D plotting tool (xmgrace) | ||
Ipe | ipe | TODO | A drawing editor for creating figures in PDF or (encapsulated) Postscript format | |
ITK | itk | 4.13.2 | 4.1.0 | Insight Segmentation and Registration Toolkit: an open-source, cross-platform system that provides developers with an extensive suite of software tools for image analysis |
Jmol | 14.31.20 | A molecular viewer for three-dimensional chemical structures | ||
Kst | 2.0.8 | Real-time large-dataset viewing and plotting tool | ||
LabPlot | 2.8.2 | KDE-application for interactive graphing and analysis of scientific data | ||
matplotlib | 3.3.4 | A python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms | ||
Mayavi | 4.7.2 | 3D Scientific Data Visualization and Plotting | ||
MOLDEN | molden | 5.7 | A package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac | |
MoviePy | 0.2.3.5 | A Python module for video editing | ||
Originlab Origin | 2021 (Windows only) | A proprietary computer program for interactive scientific graphing and data analysis | ||
Ovito | 3.5.4 (basic, not working via x2go) | A scientific visualization and analysis software for atomistic and particle simulation data (ovito) | ||
Paraview | paraview | 5.8.0 (via x2go only on scc) | 5.9.1 (not working via x2go) | An open-source, multi-platform data analysis and visualization application |
PLplot | 5.15.0 | A cross-platform software package for creating scientific plots | ||
POV-Ray | 3.7.0.0 | Persistence of Vision Raytracer is a high-quality, totally free tool for creating stunning three-dimensional graphics | ||
PyMOL | 2.3.0 | A Python-enhanced molecular graphics tool | ||
RASMOL | 2.7.4.2 | A molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules | ||
SciDavis | 2.3.0 | Application for Scientific Data Analysis and Visualization | ||
SPLASH | splash | 2.6.0 | A free and open source visualisation tool for Smoothed Particle Hydrodynamics (SPH) simulations | |
V_Sim | v_sim | 3.6.1.1 | V_Sim visualizes atomic structures such as crystals, grain boundaries and so on | |
Veusz | 3.1 | Scientific plotting and graphing package | ||
Viewmol | viewmol | 2.4.1 | An open source graphical front end for computational chemistry programs | |
visit | visit | 3.0.2 | A free interactive parallel visualization and graphical analysis tool for viewing scientific data | |
VMD | vmd | 1.9.3 (via x2go only on scc2) | A molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting | |
VTK | vtk | 7.1.1 | 9.0.1 | Visualization Toolkit (VTK) is an open-source, freely available software system for 3D computer graphics, image processing and visualization |
VVenC | vvenc | 1.1.0 | Fraunhofer Versatile Video Encoder (VVenC) |