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  
  • Tensor computation (like numpy) with strong GPU acceleration
  • Deep Neural Networks built on a tape-based autodiff system
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)