This page lists the software that is centrally installed and supported at Pawsey.Pawsey supports a wide range of software packages from Physics to Bioinformatics, from Chemistry to Fluid Dynamics. Most packages are managed by and accessed through Modules. Different software may be installed on different machines depending on their intended purposes.  

Note that you can also install packages in your own /group directory using Spack (external site). How to Install Software describes how to install software that you require which is not already available.

For some specific domains and applications (for instance bioinformatics), Containers technology can represent an optimal alternative to Modules for installing and maintaining software.


Table of Contents

Select one of the following categories to see the list of packages.

All software listed here is installed on Setonix unless otherwise stated.

GPU-enabled applications

Applications supporting GPU offloading are installed a second time with that feature enabled. Module name of GPU-enabled software is postfixed with amd-gfx90a.

HPC applications, libraries and tools

Applications

Name

Domain

Description

GPU supportComments 

AMBER

Molecular Dynamics

Biomolecular systems

Yes

ANSYS Fluids

CFD

Fluid-dynamics CFD

No

ANSYS Structures

CFD

Structural analysis CFD

No

COMSOL

FEM Multiphys.

General purpose multiphysics

NoInstallation on-demand

CPMD

Ab-initio Molecular Dynamics

plane wave / pseudopotential implementation of Density Functional Theory (DFT)

No

CP2K

Ab-initio Molecular Dynamics

mixed Gaussian and plane waves approaches GPW and GAPW for DFT

Yes

Gromacs

Molecular Dynamics

Biomolecular systems

Yes

LAMMPS

Molecular Dynamics

Condensed matter modelling

Yes

NAMD

Molecular Dynamics

Biomolecular systems

Yes

Nektar

CFD/FEM

Framework for efficient high-performance scalable solvers for partial differential equations (PDEs) using the spectral/hp element method

Yes

NWchem

Quantum Chemistry

Electronic structure, molecular dynamics, hybrid methods. Capable of using both plane wave and Gaussian basis sets

No

OpenFoam-org

CFD

OpenFoam Foundation variant of OpenFoam (openfoam.org). Spack recipe is openfoam-org

NoContainerised installation provided

OpenFoam

CFD

OpenCFD variant of OpenFoam (openfoam.com). Spack recipe is openfoam

NoContainerised installation provided

Quantum Espresso

Quantum Chem./Materials Sci.

Suite of electronic-structure tools based on density-functional theory, plane waves, and pseudopotentials

No

ROMS

Weather Forecast

https://www.myroms.org

NoDependencies only, allowing users to build as desired

VASP

Quantum Chem./Materials Sci.

DFT/plane-wave based for solid state

No

WRF

Weather Forecast

https://github.com/wrf-model/WRF

NoDependencies only, allowing users to build as desired

Libraries

Name

Description

GPU supportComments

ADIOS

Fortran C/C++ I/O library

No

AMD AOCL

Numerical libraries tuned for AMD EPYC

No
Blaspp

C++ API for the Basic Linear Algebra Subroutines

No

Boost

C++ libraries

NoMultiple builds available

Eigen

C++ linear algebra, numerical solvers

No

FFTW

C/Fortran Fourier transform

See ROCmMultiple versions available

GSL

C/C++ numerical library

No

HDF5

Fortran/C/C++ I/O library

NoMultiple builds available
HPXC++ standard library for parallelism and concurrencyNo
KokkosC++ performance portability programming modelYesMultiple builds available

Lapack

Fortran linear algebra, spack lists netlib-lapack

NoProvided through openblas and netlib, and cray-libsci modules

Magma

C/C++ heterogeneous/hybrid linear algebra

YesOnly available in phase-2 of Setonix

NetCDF

I/O, C distribution is netcdf-c, C++ is netcdf-cxx4, Fortran is netcdf-fortran

No

OpenBLAS

Linear algebra

See ROCm

OpenCV

C/C++ computer vision

No

PETSc

Data structures, routines for applications modeled by partial differential equations

No
PlasmaC/C++ linear algebraNo

Plumed

Molecular dynamics plugin library

No

Scalapack

Linear algebra, spacl lists netlib-scalapack

NoProvided through openblas and netlib, and cray-libsci modules

Slate

Linear algebra



Trilinos

C++ object-oriented software framework for the solution of large-scale, complex multi-physics engineering/scientific problems



Programming languages

Name

Languages

Comments

AMD AOCC

Fortran, C/C++


AMD ROCm/HIP

C++


GCC

Fortran, C/C++


GO

GO


Java

Java


LLVM

C/C++


Python

Python


R

R


Perl

Perl


Ruby

Ruby


Rust

Rust


Developer Tools

NameDescriptionComments
CaliperInstrumentation and performance profiling library
HPC ToolkitSuite of tools for performance measurement and analysis
HPC ViewerVisualisation for HPC Toolkit outputs
HatchetPost-processing of profiling data from various tools
ROCmAMD GPU development framework.

Domain-specific software

Astronomy


Name

Description

Comments

Astropy

Python, astronomy focused package


Casacore

Library, radio astronomy focused


Emcee

Python, implementation of the affine-invariant ensemble sampler for Markov chain Monte Carlo (MCMC)


Healpy

Python, package to handle pixelated data on the sphere


Imfit

Program for fitting astronomical images (primarily of galaxies) in FITS format


PyBDSF

Python, tool to decompose radio interferometry images into sources


WCSTools

Programs & library, provides world coordinate systems (WCS) common astronomical image formats


WSClean

Programs & library, radio interferometry astronomy


Bioinformatics


Name

Description/Function

Available as Biocontainer

Comments

bamtools

BAM file manipulation

Y


BBtools (BBmap)

Suite of fast, multithreaded bioinformatics tools designed for analysis of DNA and RNA sequence data

Y


BCFtools

BCF/VCF manipulation

Y


Beast (with Beagle Lib)

Phylogenetics

*Beagle Lib can use GPUs

No


BEDtools2

BED file manipulation

Y


BLAST+

Multiple sequence alignment

Y


Bowtie2

Align sequencing to reference genome

Y


BWA

Align sequencing to reference genome

Y


BWA-MEM2Align sequencing to reference genome

Canu

De novo assembly

Y


Clustal Omega

Multiple sequence alignment

Y


CutAdapt

Fastq read trimming (QC) 

Y


Diamond

Multiple sequence alignment

Y


ExaBayes

Phylogenetics

No


ExaML

Phylogenetics

No


FastQC

Fastq file QC

Y


GATK4

Align sequencing to reference genome, perform recalibration

Y


Maker

De novo genome annotation

*large dep. tree, tricky to install

Y


MrBayes

Phylogenetics

Y


Mummer

Align sequencing to reference genome and de novo assembly

Y


Sambamba

Bam file manipulation

Y


SAMtools

BAM/SAM file manipulation

Y


Spades

Single/multicellular genome assembly 

Y


STAR

RNA-seq aligner

Y


Trimmomatic

Fastq read trimming (QC)

Y


Trinity

De novo RNA-seq assembly

Y


VCFtools

VCF file manipulation

Y


Velvet

De novo genome assembly

Y


Deep learning frameworks (GPU nodes only)


Name

Description

Container

Comments

Caffe

Another framework

Y


Keras

High-level framework, uses Tensorflow or Theano as back-end

NO


Horovod

Multi-node extensions for Tensorflow, Pytorch, MXNet, Keras

Y


MXNet

Popular framework

Y


DeepMD

Framework for Molecular Dynamics

Y


Pytorch

Popular framework

Y


Tensorflow

Popular framework

Y


Theano

Another framework

NO



Non-HPC applications and utilities

Utilities 

Name

Description

Comments

Autoconf/Automake

build tool


AWS CLIS3 client

Cmake

build tool


Emacs

editor


FFmpeg

video editing


gnuplot

visualisation


Matlab

data analysis

Installation on-demand
MinIO CLIS3 client

Nano

editor


Nextflow

workflow manager


Parallel

workflow (scripting)


PipPython package installer
RcloneS3 client
Reframeregression tests
SetuptoolsPython build system

Singularity

container runtime


SHPCcontainers as modules

Vim

editor


Visualisation

Name

Description

Comments

IGV

genomics visualisation

Remote visualisation on Topaz only

Paraview

visualisation

Setonix, Remote visualisation on Topaz or Nebula

Visit

visualisation, spack install experimental, many features disabled

Remote visualisation on Topaz only

VMD

molecular dynamics visualisation

Remote visualisation on Topaz only

Python

Name

Description

Comments

Cython

compiling Python code


Dask

task distribution and scheduling


H5netcdfI/O

H5py

I/O


IPython

enhanced console


Matplotlib

visualisation


MPI4py

MPI in Python


Netcdf4I/O

Numba

compiling Python code / GPU offloading


Numpy

optimised N-dimensional arrays


Pandas

data analysis


Plotly

visualisation


Scikit-learn

machine learning


Scipy

scientific computing


Legacy systems 

PackageShort descriptionAvailable on

casacore

A suite of C++ libraries for radio astronomy data processing.

https://casacore.github.io

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Galaxy

cfitsio

CFITSIO is a library of ANSI C routines for reading and writing FITS format data files.

https://heasarc.gsfc.nasa.gov/fitsio/fitsio.html

Magnus

Galaxy

PackageShort descriptionAvailable on
ANSYS

Ansys publishes engineering analysis software across a range of disciplines including finite element analysis, structural analysis, computational fluid dynamics, explicit and implicit methods, and heat transfer.

http://www.ansys.com

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Fluent

ANSYS Fluent is the most-powerful computational fluid dynamics (CFD) software tool available, empowering you to go further and faster as you optimize your products performance. Fluent includes well-validated physical modelling capabilities to deliver fast, accurate results across the widest range of CFD and multiphysics applications.

(Please read: Ansys Licensing )

http://www.ansys.com/Products/Fluids/ANSYS-Fluent

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CFX

ANSYS CFX is a high-performance computational fluid dynamics (CFD) software tool that delivers reliable and accurate solutions quickly and robustly across a wide range of CFD and multi-physics applications.

(Please read: Ansys Licensing )

http://www.ansys.com/Products/Fluids/ANSYS-CFX

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OpenFOAM

OpenFOAM is an open-source CFD package, providing solvers, visualisation tools, and pre- and post-processing utilities. This module provides the OpenFOAM foundation version of OpenFOAM.

http://openfoam.org

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OpenFOAM+

OpenFOAM is an open-source CFD package, providing solvers, visualisation tools, and pre- and post-processing utilities. This module provides the ESI version of OpenFOAM.

http://openfoam.com

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PackageShort descriptionAvailable on
allpathslg

ALLPATHS-LG is a whole genome shotgun assembler that can generate high quality genome assemblies using short reads (~100bp) such as those produced by the new generation of sequencers. The significant difference between ALLPATHS and
traditional assemblers such as Arachne is that ALLPATHS assemblies are not necessarily linear, but instead are presented in the form of a graph. This graph representation retains ambiguities, such as those arising from polymorphism, uncorrected read errors, and unresolved repeats, thereby providing information that has been absent from previous genome assemblies.

http://software.broadinstitute.org/allpaths-lg/blog/

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amos

The AMOS consortium is committed to the development of open-source whole genome assembly software. The project acronym (AMOS) represents our primary goal -- to produce A Modular, Open-Source whole genome assembler. Open-source so that everyone is welcome to contribute and help build outstanding assembly tools, and modular in nature so that new contributions can be easily inserted into an existing assembly pipeline. This modular design will foster the development of new assembly algorithms and allow the AMOS project to continually grow and improve in hopes of eventually becoming a widely accepted and deployed assembly infrastructure. In this sense, AMOS is both a design philosophy and a software system.

http://amos.sourceforge.net/wiki/index.php/AMOS

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augustus

AUGUSTUS is a program that predicts genes in eukaryotic genomic sequences. It can be run on a web server or be downloaded and run locally. It is open source.

http://bioinf.uni-greifswald.de/augustus/

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bamkit

Tools for common BAM file manipulations.

https://github.com/hall-lab/bamkit

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bamtools

BamTools provides both a programmer's API and an end-user's toolkit for handling BAM files.

https://github.com/pezmaster31/bamtools
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bcftools

BCFtools is a set of utilities that manipulate variant calls in the Variant Call Format (VCF) and its binary counterpart BCF. All commands work transparently with both VCFs and BCFs, both uncompressed and BGZF-compressed.

https://samtools.github.io/bcftools/bcftools.html

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beagle-lib

BEAGLE is a high-performance library that can perform the core calculations at the heart of most Bayesian and Maximum Likelihood phylogenetics packages. It can make use of highly-parallel processors such as those in graphics cards (GPUs) found in many PCs.

http://ant.apache.org://github.com/beagle-dev/beagle-lib

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beast

BEAST is a cross-platform program for Bayesian analysis of molecular sequences using MCMC. It is entirely orientated towards rooted, time-measured phylogenies inferred using strict or relaxed molecular clock models. It can be used as a method of reconstructing phylogenies but is also a framework for testing evolutionary hypotheses without conditioning on a single tree topology. BEAST uses MCMC to average over tree space, so that each tree is weighted proportional to its posterior probability. We include a simple to use user-interface program for setting up standard analyses and a suit of programs for analysing the results.

https://www.beast2.org/

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bedtools

Collectively, the bedtools utilities are a swiss-army knife of tools for a wide-range of genomics analysis tasks. The most widely-used tools enable genome arithmetic: that is, set theory on the genome. For example, bedtools lets you intersect, merge, count, complement, and shuffle genomic intervals from multiple files in widely-used genomic file formats such as BAM, BED, GFF/GTF, VCF. While each individual tool is designed to do a relatively simple task (e.g., intersect two interval files), quite sophisticated analyses can be conducted by combining multiple bedtools operations on the UNIX command line.

http://bedtools.readthedocs.io/en/latest/

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bioperl

Bioperl is an open source bioinformatics toolkit used by researchers all over the world. If youre looking for a script built to fit your exact needs you may or may not find it in Bioperl (check the scripts and examples directories). What you will find is an extensive set of Perl modules that will enable you to write your own script, and a community of people who are willing to help you.

http://bioperl.org/

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biopython

Biopython is a set of freely available tools for biological computation written in Python by an international team of developers. It is a distributed collaborative effort to develop Python libraries and applications which address the needs of current and future work in bioinformatics. The source code is made available under the Biopython License, which is extremely liberal and compatible with almost every license in the world.

http://biopython.org/

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bismark

Bismark is a program to map bisulfite treated sequencing reads to a genome of interest and perform methylation calls in a single step. The output can be easily imported into a genome viewer, such as SeqMonk, and enables a researcher to analyse the methylation levels of their samples straight away.

https://www.bioinformatics.babraham.ac.uk/projects/bismark/

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blast

BLAST finds regions of similarity between biological sequences. The program compares nucleotide or protein sequences to sequence databases and calculates the statistical significance.

https://blast.ncbi.nlm.nih.gov/

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Blast+

BLAST+ is a suite of command-line tools to run BLAST. For details, please see the BLAST+ user manual, the BLAST Help manual, the BLAST releases notes, and the article in BMC Bioinformatics. BLAST+ is the most current version of BLAST and is the only supported version.

https://blast.ncbi.nlm.nih.gov/

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blat

Blat is an alignment tool like BLAST, but it is structured differently. On DNA, Blat works by keeping an index of an entire genome in memory. Thus, the target database of BLAT is not a set of GenBank sequences, but instead an index derived from the assembly of the entire genome. By default, the index consists of all non-overlapping 11-mers except for those heavily involved in repeats, and it uses less than a gigabyte of RAM. This smaller size means that Blat is far more easily mirrored than BLAST. Blat of DNA is designed to quickly find sequences of 95% and greater similarity of length 40 bases or more. It may miss more divergent or shorter sequence alignments.

https://genome.ucsc.edu/cgi-bin/hgBlat

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bowtie

Bowtie is an ultrafast, memory-efficient short read aligner. It aligns short DNA sequences (reads) to the human genome at a rate of over 25 million 35-bp reads per hour. Bowtie indexes the genome with a Burrows-Wheeler index to keep its memory footprint small.

http://bowtie-bio.sourceforge.net/index.shtml

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bowtie2

Bowtie 2 is an ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences. It is particularly good at aligning reads of about 50 up to 100s or 1,000s of characters, and particularly good at aligning to relatively long (e.g. mammalian) genomes. Bowtie 2 indexes the genome with an FM Index to keep its memory footprint small: for the human genome, its memory footprint is typically around 3.2 GB.

http://bowtie-bio.sourceforge.net/bowtie2/index.shtml

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breakdancer

BreakDancer-1.1, released under GPLv3, is a Perl/Cpp package that provides genome-wide detection of structural variants from next generation paired-end sequencing reads. It includes two complementary programs. BreakDancerMax predicts five types of structural variants: insertions, deletions, inversions, inter- and intra-chromosomal translocations from next-generation short paired-end sequencing reads using read pairs that are mapped with unexpected separation distances or orientation.

http://breakdancer.sourceforge.net/

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bsmap

BSMAP is a short reads mapping software for bisulfite sequencing reads. Bisulfite treatment converts unmethylated Cytosines into Uracils (sequenced as Thymine) and leave methylated Cytosines unchanged, hence provides a way to study DNA cytosine methylation at single nucleotide resolution. BSMAP aligns the Ts in the reads to both Cs and Ts in the reference.

https://code.google.com/archive/p/bsmap/

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bsseeker2

BS Seeker 2 is a seamless and versatile pipeline for accurately and fast mapping the bisulfite-treated short reads.

http://pellegrini.mcdb.ucla.edu/BS_Seeker2/

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bwa

BWA is a software package for mapping low-divergent sequences against a large reference genome, such as the human genome. It consists of three algorithms: BWA-backtrack, BWA-SW and BWA-MEM. The first algorithm is designed for Illumina sequence reads up to 100bp, while the rest two for longer sequences ranged from 70bp to 1Mbp. BWA-MEM and BWA-SW share similar features such as long-read support and split alignment, but BWA-MEM, which is the latest, is generally recommended for high-quality queries as it is faster and more accurate. BWA-MEM also has better performance than BWA-backtrack for 70-100bp Illumina reads.

http://bio-bwa.sourceforge.net/

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canu

Canu is a fork of the Celera Assembler, designed for high-noise single-molecule sequencing (such as the PacBio RS II/Sequel or Oxford Nanopore MinION).

http://canu.readthedocs.io/

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cap3

Cap3 is an assembly program. It is used to assemble sequences into contigs. On Bio-Linux, it is required by the ESTFerret program.

http://seq.cs.iastate.edu/cap3.html

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cdhit

CD-HIT is a very widely used program for clustering and comparing protein or nucleotide sequences. CD-HIT is very fast and can handle extremely large databases. CD-HIT helps to significantly reduce the computational and manual efforts in many sequence analysis tasks and aids in understanding the data structure and correct the bias within a dataset.

http://weizhongli-lab.org/cd-hit/

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chunkchromosome

ChunkChromosome is a helper utility for minimac and MaCH. It can be used to facilitate analyses of very large datasets in overlapping slices.

https://genome.sph.umich.edu/wiki/ChunkChromosome

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clustalw

Clustal W is a general purpose multiple alignment program for DNA or proteins.

http://www.clustal.org/clustal2/

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cufflinks

Cufflinks assembles transcripts, estimates their abundances, and tests for differential expression and regulation in RNA-Seq samples. It accepts aligned RNA-Seq reads and assembles the alignments into a parsimonious set of transcripts. Cufflinks then estimates the relative abundances of these transcripts based on how many reads support each one, taking into account biases in library preparation protocols.

http://cole-trapnell-lab.github.io/cufflinks/

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emboss

EMBOSS is "The European Molecular Biology Open Software Suite". EMBOSS is a free Open Source software analysis package specially developed for the needs of the molecular biology (e.g. EMBnet) user community. The software automatically copes with data in a variety of formats and even allows transparent retrieval of sequence data from the web. Also, as extensive libraries are provided with the package, it is a platform to allow other scientists to develop and release software in true open source spirit. EMBOSS also integrates a range of currently available packages and tools for sequence analysis into a seamless whole. EMBOSS breaks the historical trend towards commercial software packages.

http://emboss.sourceforge.net/

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eval

Eval is a flexible tool for analyzing the performance of gene-structure prediction programs. It provides summaries and graphical distributions for many statistics describing any set of annotations, regardless of their source. It also compares sets of predictions to standard annotations and to one another.

http://mblab.wustl.edu/software.html

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exabayes

ExaBayes is a software package for Bayesian tree inference. It is particularly suitable for large-scale analyses on computer clusters.

https://sco.h-its.org/exelixis/web/software/exabayes/index.html

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exonerate

Exonerate is a generic tool for pairwise sequence comparison. It allows you to align sequences using a many alignment models, either exhaustive dynamic programming or a variety of heuristics.

http://www.ebi.ac.uk/about/vertebrate-genomics/software/exonerate

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fastml

The FastML server is a bioinformatics tool for the reconstruction of ancestral sequences based on the phylogenetic relations between homologous sequences.

http://fastml.tau.ac.il/

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fastqc

A quality control tool for high throughput sequence data.

https://www.bioinformatics.babraham.ac.uk/projects/fastqc/

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faststructure

fastStructure is an algorithm for inferring population structure from large SNP genotype data. It is based on a variational Bayesian framework for posterior inference and is written in Python2.x. Here, we summarize how to setup this software package, compile the C and Cython scripts and run the algorithm on a test simulated genotype dataset.

https://rajanil.github.io/fastStructure/

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fastx_toolkit

The FASTX-Toolkit is a collection of command line tools for Short-Reads FASTA/FASTQ files preprocessing.

http://hannonlab.cshl.edu/fastx_toolkit/

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freebayes

FreeBayes is 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.

https://github.com/ekg/freebayes

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gblock

Gblocks eliminates poorly aligned positions and divergent regions of a DNA or protein alignment so that it becomes more suitable for phylogenetic analysis.

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gcta

GCTA (Genome-wide Complex Trait Analysis) was originally designed to estimate the proportion of phenotypic variance explained by all genome-wide SNPs for complex traits (the GREML method), and has subsequently extended for many other analyses to better understand the genetic architecture of complex traits.

http://cnsgenomics.com/software/gcta/

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geneid

geneid is a program to predict genes in anonymous genomic sequences designed with a hierarchical structure. In the first step, splice sites, start and stop codons are predicted and scored along the sequence using Position Weight Arrays (PWAs). In the second step, exons are built from the sites. Exons are scored as the sum of the scores of the defining sites, plus the the log-likelihood ratio of a Markov Model for coding DNA. Finally, from the set of predicted exons, the gene structure is assembled, maximizing the sum of the scores of the assembled exons.

http://genome.crg.es/software/geneid/

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glimmer

Glimmer is a system for finding genes in microbial DNA, especially the genomes of bacteria, archaea, and viruses. Glimmer (Gene Locator and Interpolated Markov ModelER) uses interpolated Markov models (IMMs) to identify the coding regions and distinguish them from noncoding DNA. The IMM approach is described in our original Nucleic Acids Research paper on Glimmer 1.0 and in our subsequent paper on Glimmer 2.0. The IMM is a combination of Markov models from 1st through 8th-order, where the order used is determined by the amount of data available to train the model. In addition, the positions used as context for the model need not immediately precede the predicted postion but are determined by a decision procedure based on the predictive power of each position in the training data set (which we term an Interpolated Context Model or ICM). The models for coding sequence are 3-periodic nonhomogenous Markov models. Improvements made in version 3 of Glimmer are described in the third Glimmer paper.

http://ccb.jhu.edu/software/glimmer/

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glimmerhmm

GlimmerHMM is a new gene finder based on a Generalized Hidden Markov Model (GHMM). Although the gene finder conforms to the overall mathematical framework of a GHMM, additionally it incorporates splice site models adapted from the GeneSplicer program and a decision tree adapted from GlimmerM. It also utilises Interpolated Markov Models for the coding and noncoding models . Currently, GlimmerHMM's GHMM structure includes introns of each phase, intergenic regions, and four types of exons (initial, internal, final, and single).

http://ccb.jhu.edu/software/glimmerhmm/

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gmap

GMAP: A Genomic Mapping and Alignment Program for mRNA and EST Sequences, and GSNAP: Genomic Short-read Nucleotide Alignment Program.

http://research-pub.gene.com/gmap/

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hmmer

HMMER is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs).

http://hmmer.org/

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htslib

HTSlib is an implementation of a unified C library for accessing common file formats, such as SAM, CRAM and VCF, used for high-throughput sequencing data, and is the core library used by samtools and bcftools. HTSlib only depends on zlib. It is known to be compatible with gcc, g++ and clang.

https://github.com/samtools/htslib

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interproscan

InterProScan is the software package that allows sequences (protein and nucleic) to be scanned against InterPro's signatures. Signatures are predictive models, provided by several different databases, that make up the InterPro consortium.

http://www.ebi.ac.uk/interpro/interproscan.html

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jellyfish

Jellyfish is a tool for fast, memory-efficient counting of k-mers in DNA. A k-mer is a substring of length k, and counting the occurrences of all such substrings is a central step in many analyses of DNA sequence. JELLYFISH can count k-mers quickly by using an efficient encoding of a hash table and by exploiting the compare-and-swap CPU instruction to increase parallelism.

http://www.genome.umd.edu/jellyfish.html

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khmer

The khmer software is a set of command-line tools for working with DNA shotgun sequencing data from genomes, transcriptomes, metagenomes, and single cells. khmer can make de novo assemblies faster, and sometimes better. khmer can also identify (and fix) problems with shotgun data.

https://github.com/dib-lab/khmer

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lastz

LASTZ is a program for aligning DNA sequences, a pairwise aligner. Originally designed to handle sequences the size of human chromosomes and from different species, it is also useful for sequences produced by NGS sequencing technologies such as Roche 454.

http://www.bx.psu.edu/~rsharris/lastz/

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libgtextutils

Gordon's Text utils Library.

https://github.com/agordon/libgtextutils

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mach

ChunkChromosome is a helper utility for minimac and MaCH. It can be used to facilitate analyses of very large datasets in overlapping slices.

https://genome.sph.umich.edu/wiki/ChunkChromosome

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mafft

MAFFT is a multiple sequence alignment program for unix-like operating systems. It offers a range of multiple alignment methods, L-INS-i (accurate; for alignment of <~200 sequences), FFT-NS-2 (fast; for alignment of <~30,000 sequences), etc.

http://mafft.cbrc.jp/alignment/software/

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mcl

The MCL algorithm is short for the Markov Cluster Algorithm, a fast and scalable unsupervised cluster algorithm for graphs (also known as networks) based on simulation of (stochastic) flow in graphs.

https://micans.org/mcl/

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mrbayes

MrBayes is a program for Bayesian inference and model choice across a wide range of phylogenetic and evolutionary models. MrBayes uses Markov chain Monte Carlo (MCMC) methods to estimate the posterior distribution of model parameters.

http://mrbayes.sourceforge.net/

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mummer

MUMmer is a system for rapidly aligning entire genomes, whether in complete or draft form. For example, MUMmer 3.0 can find all 20-basepair or longer exact matches between a pair of 5-megabase genomes in 13.7 seconds, using 78 MB of memory, on a 2.4 GHz Linux desktop computer. MUMmer can also align incomplete genomes; it can easily handle the 100s or 1000s of contigs from a shotgun sequencing project, and will align them to another set of contigs or a genome using the NUCmer program included with the system. If the species are too divergent for a DNA sequence alignment to detect similarity, then the PROmer program can generate alignments based upon the six-frame translations of both input sequences.

http://mummer.sourceforge.net/

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muscle

MUSCLE is one of the best-performing multiple alignment programs according to published benchmark tests, with accuracy and speed that are consistently better than CLUSTALW. MUSCLE can align hundreds of sequences in seconds. Most users learn everything they need to know about MUSCLE in a few minutes - only a handful of command-line options are needed to perform common alignment tasks.

http://www.drive5.com/muscle/

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ngs

NGS is a new, domain-specific API for accessing reads, alignments and pileups produced from Next Generation Sequencing. The API itself is independent from any particular back-end implementation, and supports use of multiple back-ends simultaneously. It also provides a library for building new back-end engines. The engine for accessing SRA data is contained within the sister repository ncbi-vdb.

https://github.com/ncbi/ngs

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oases

De novo transcriptome assembler for very short reads.

https://www.ebi.ac.uk/~zerbino/oases/

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plink

PLINK is a whole genome association analysis toolset, designed to perform a range fo basic, large-scale analyses in a computationally efficient manner.

http://zzz.bwh.harvard.edu/plink/

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plinkseq

PLINK/SEQ is an open-source C/C++ library for working with human genetic variation data. The specific focus is to provide a platform for analytic tool development for variation data from large-scale resequencing and genotyping projects, particularly whole-exome and whole-genome studies. It is independent of (but designed to be complementary to) the existing PLINK package.

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probabel

Tool for genome-wide association analysis of imputed genetic data.

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pyrad

The benefit of pyRAD over most alternative methods for analyzing RADseq-like data comes in its use of an alignment-clustering method (vsearch) that allows for the inclusion of indel variation which improves identification of homology across highly divergent samples. For this reason pyRAD is commonly employed for RADseq studies at deeper phylogenetic scales, however, it works equally well at shallow scales.

http://dereneaton.com/software/pyrad/

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pysam

Pysam is a python module for reading, manipulating and writing genomic data sets. Pysam is a wrapper of the htslib C-API and provides facilities to read and write SAM/BAM/VCF/BCF/BED/GFF/GTF/FASTA/FASTQ files as well as access to the command line functionality of the samtools and bcftools packages. The module supports compression and random access through indexing.

https://pysam.readthedocs.io/en/latest/

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raxml

A tool for Phylogenetic Analysis and Post-Analysis of Large Phylogenies.

https://sco.h-its.org/exelixis/web/software/raxml/index.html

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rsem

RSEM is a software package for estimating gene and isoform expression levels from RNA-Seq data. The RSEM package provides an user-friendly interface, supports threads for parallel computation of the EM algorithm, single-end and paired-end read data, quality scores, variable-length reads and RSPD estimation. In addition, it provides posterior mean and 95% credibility interval estimates for expression levels. For visualisation, it can generate BAM and Wiggle files in both transcript-coordinate and genomic-coordinate.

https://deweylab.github.io/RSEM/

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samblaster

samblaster is a fast and flexible program for marking duplicates in read-id grouped1 paired-end SAM files. It can also optionally output discordant read pairs and/or split read mappings to separate SAM files, and/or unmapped/clipped reads to a separate FASTQ file.

https://github.com/GregoryFaust/samblaster

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samtools

SAM (Sequence Alignment/Map) format is a generic format for storing large nucleotide sequence alignments. SAM Tools provide various utilities for manipulating alignments in the SAM format, including sorting, merging, indexing and generating alignments in a per-position format.

http://samtools.sourceforge.net/

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scarpa

Scarpa is a stand-alone scaffolding tool for NGS data. It can be used together with virtually any genome assembler and any NGS read mapper that supports SAM format. Other features include support for multiple libraries and an option to estimate insert size distributions from data. Scarpa is available free of charge for academic and commercial use under the GNU General Public License (GPL).

http://compbio.cs.toronto.edu/hapsembler/scarpa.html

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screed

Screed is a biological sequence parsing and storage/retrieval library for DNA and protein sequences.

https://pypi.python.org/pypi/screed

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seqtk-trinity

Slightly hacked version of Heng Li's seqtk for fastq-to-fasta conversions for Trinity compatibility.

https://github.com/trinityrnaseq/seqtk-trinity

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shapeit

SHAPEIT is a fast and accurate method for estimation of haplotypes (aka phasing) from genotype or sequencing data.

https://mathgen.stats.ox.ac.uk/genetics_software/shapeit/shapeit.html

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sickle

Windowed Adaptive Trimming for fastq files using quality.

https://github.com/najoshi/sickle

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skewer

Implements the bit-masked k-difference matching algorithm dedicated to the task of adapter trimming and it is specially designed for processing next-generation sequencing (NGS) paired-end sequences.

https://github.com/relipmoc/skewer

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snap

SNAP is a new sequence aligner that is 3-20x faster and just as accurate as existing tools like BWA-mem, Bowtie2 and Novoalign. It runs on commodity x86 processors, and supports a rich error model that lets it cheaply match reads with more differences from the reference than other tools. This gives SNAP up to 2x lower error rates than existing tools (in some cases) and lets it match larger mutations that they may miss. SNAP also natively reads BAM, FASTQ, or gzipped FASTQ, and natively writes SAM or BAM, with built-in sorting, duplicate marking, and BAM indexing.

http://snap.cs.berkeley.edu/

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snpeff

Genetic variant annotation and effect prediction toolbox. It annotates and predicts the effects of variants on genes (such as amino acid changes).

http://snpeff.sourceforge.net/

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soap

A quality control tool for high throughput sequence data.

https://www.bioinformatics.babraham.ac.uk/projects/fastqc/

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soap3-gpu

SOAP3 is a GPU-based software for aligning short reads to a reference sequence. It can find all alignments with k mismatches, where k is chosen from 0 to 4. When compared with its previous version SOAP2, SOAP3 can be up to tens of times faster. For example, when aligning length-100 reads with the human genome, SOAP3 is the first software that can find all 4-mismatch alignments in tens of seconds per million reads.

http://i.cs.hku.hk/2bwt-tools/soap3/index.html

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soapdenovo2

SOAPdenovo is a novel short-read assembly method that can build a de novo draft assembly for the human-sized genomes. The program is specially designed to assemble Illumina GA short reads. It creates new opportunities for building reference sequences and carrying out accurate analyses of unexplored genomes in a cost effective way. Now the new version is available. SOAPdenovo2, which has the advantage of a new algorithm design that reduces memory consumption in graph construction, resolves more repeat regions in contig assembly, increases coverage and length in scaffold construction, improves gap closing, and optimizes for large genome.

http://soap.genomics.org.cn/soapdenovo.html

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spades

SPAdes - St. Petersburg genome assembler - is an assembly toolkit containing various assembly pipelines.

http://cab.spbu.ru/software/spades/

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sra-tools

Sequence Read Archive (SRA) makes biological sequence data available to the research community to enhance reproducibility and allow for new discoveries by comparing data sets. The SRA stores raw sequencing data and alignment information from high-throughput sequencing platforms.

https://www.ncbi.nlm.nih.gov/sra

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stacks

Stacks is a software pipeline for building loci from short-read sequences, such as those generated on the Illumina platform. Stacks was developed to work with restriction enzyme-based data, such as RAD-seq, for the purpose of building genetic maps and conducting population genomics and phylogeography.

http://catchenlab.life.illinois.edu/stacks/

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star

Spliced Transcripts Alignment to a Reference.

https://github.com/alexdobin/STAR

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structure

The program structure is a free software package for using multi-locus genotype data to investigate population structure. Its uses include inferring the presence of distinct populations, assigning individuals to populations, studying hybrid zones, identifying migrants and admixed individuals, and estimating population allele frequencies in situations where many individuals are migrants or admixed. It can be applied to most of the commonly-used genetic markers, including SNPS, microsatellites, RFLPs and AFLPs.

http://web.stanford.edu/group/pritchardlab/structure.html

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svtyper

Bayesian genotyper for structural variants.

https://github.com/hall-lab/svtyper

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tassel

TASSEL project is a Java platform designed for the optimized analysis of crop
genomic diversity.

https://bitbucket.org/tasseladmin/tassel-5-standalone

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tophat

TopHat is a fast splice junction mapper for RNA-Seq reads. It aligns RNA-Seq reads to mammalian-sized genomes using the ultra high-throughput short read aligner Bowtie, and then analyzes the mapping results to identify splice junctions between exons.

https://ccb.jhu.edu/software/tophat/index.shtml

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transdecoder

Tandem Repeats Finder is a program to locate and display tandem repeats in DNA sequences. In order to use the program, the user submits a sequence in FASTA format. There is no need to specify the pattern, the size of the pattern or any other parameter.

https://tandem.bu.edu/trf/trf.html

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trf

Tandem Repeats Finder is a program to locate and display tandem repeats in DNA sequences. In order to use the program, the user submits a sequence in FASTA format. There is no need to specify the pattern, the size of the pattern or any other parameter.

https://tandem.bu.edu/trf/trf.html

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trimmomatic

Trimmomatic performs a variety of useful trimming tasks for illumina paired-end and single ended data.The selection of trimming steps and their associated parameters are supplied on the command line.

http://www.usadellab.org/cms/?page=trimmomatic

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trinityrnaseq

Trinity, represents a novel method for the efficient and robust de novo reconstruction of transcriptomes from RNA-seq data. Trinity combines three independent software modules: Inchworm, Chrysalis, and Butterfly, applied sequentially to process large volumes of RNA-seq reads. Trinity partitions the sequence data into many individual de Bruijn graphs, each representing the transcriptional complexity at a given gene or locus, and then processes each graph independently to extract full-length splicing isoforms and to tease apart transcripts derived from paralogous genes.

https://github.com/trinityrnaseq/trinityrnaseq/wiki

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trnascan-se

tRNAscan-SE detects ~99% of eukaryotic nuclear or prokaryotic tRNA genes, with a false positive rate of less than one per 15 gigabases, and with a search speed of about 30 kb/second. It was implemented for large-scale human genome sequence analysis, but is applicable to other DNAs as well.

http://eddylab.org/software.html

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ucsc

UCSC Tools.

http://hgdownload.soe.ucsc.edu

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vawk

An awk-like VCF parser.

https://github.com/cc2qe/vawk

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vcftools

VCFtools is a program package designed for working with VCF files, such as those generated by the 1000 Genomes Project. The aim of VCFtools is to provide easily accessible methods for working with complex genetic variation data in the form of VCF files.

https://vcftools.github.io/index.html

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Velvet

Velvet is a de novo genomic assembler specially designed for short read sequencing technologies, such as Solexa or 454, developed by Daniel Zerbino and Ewan Birney at the European Bioinformatics Institute (EMBL-EBI), near Cambridge, in the United Kingdom.

https://www.ebi.ac.uk/~zerbino/velvet/
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vsearch

VSEARCH supports 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. It also supports FASTQ file analysis, filtering, conversion and merging of paired-end reads.

https://github.com/torognes/vsearch

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wgs

Celera Assembler : scientific software for biological research. Celera Assembler is a de novo whole-genome shotgun (WGS) DNA sequence assembler. It reconstructs long sequences of genomic DNA from fragmentary data produced by whole-genome shotgun sequencing.

http://wgs-assembler.sourceforge.net/

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wise

The Wise2 package is now a rather stately bioinformatics package that has be around for a while. Its key programs are genewise, a program for aligning proteins or protein HMMs to DNA, and dynamite a rather cranky macro language which automates the production of dynamic programming.

http://www.ebi.ac.uk/~birney/wise2/

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amber

Amber refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.

http://ambermd.org/

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cpmd

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

http://www.cpmd.org/

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GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

http://www.gromacs.org/

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LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems.

https://lammps.sandia.gov

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meep

Meep (or MEEP) is a free finite-difference time-domain (FDTD) simulation software package developed at MIT to model electromagnetic systems, along with our MPB eigenmode package.

http://ab-initio.mit.edu/wiki/index.php/Meep

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moose

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is a finite-element, multiphysics framework primarily developed by Idaho National Laboratory. It provides a high-level interface to some of the most sophisticated nonlinear solver technology on the planet. MOOSE presents a straightforward API that aligns well with the real-world problems scientists and engineers need to tackle.

http://mooseframework.org

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NAMD

NAMD, recipient of a 2002 Gordon Bell Award and a 2012 Sidney Fernbach Award, is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 500,000 cores for the largest simulations. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR. NAMD is distributed free of charge with source code.

http://www.ks.uiuc.edu/Research/namd/

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NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

http://www.nwchem-sw.org/index.php/Main_Page

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packmol

PACKMOL creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. The packing guarantees that short range repulsive interactions do not disrupt the simulations.

http://www.ime.unicamp.br/~martinez/packmol/home.shtml

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plumed2

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

http://www.plumed.org

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siesta

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTAs efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.

https://departments.icmab.es/leem/siesta/

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towhee

Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases.

http://towhee.sourceforge.net

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VASP

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

https://www.vasp.at/

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ParaView

ParaView is an open-source, multi-platform data analysis and visualization application. ParaView users can quickly build visualizations to analyze their data using qualitative and quantitative techniques.

https://www.paraview.org/

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VisIt

VisIt is an Open Source, interactive, scalable, visualization, animation and analysis tool. From Unix, Windows or Mac workstations, users can interactively visualize and analyze data ranging in scale from small (<101 core) desktop-sized projects to large (>105 core) leadership-class computing facility simulation campaigns.

https://wci.llnl.gov/simulation/computer-codes/visit

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VTK

The Visualization Toolkit (VTK) is an open-source, freely available software system for 3D computer graphics, image processing, and visualization. It
consists of a C++ class library and several interpreted interface layers including Tcl/Tk, Java, and Python. VTK supports a wide variety of visualization algorithms including scalar, vector, tensor, texture, and volumetric methods, as well as advanced modeling techniques such as implicit modeling, polygon reduction, mesh smoothing, cutting, contouring, and Delaunay triangulation.

http://www.vtk.org/

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VMD

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

http://www.ks.uiuc.edu/Research/vmd/

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OpenCV

OpenCV (Open Source Computer Vision Library) is released under a BSD license and hence it’s free for both academic and commercial use. It has C++, Python and Java interfaces and supports Windows, Linux, Mac OS, iOS and Android. OpenCV was designed for computational efficiency and with a strong focus on real-time applications. Written in optimized C/C++, the library can take advantage of multi-core processing. Enabled with OpenCL, it can take advantage of the hardware acceleration of the underlying heterogeneous compute platform.

https://opencv.org

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NCL

NCL is an interpreted language designed specifically for scientific data analysis and visualisation.

https://www.ncl.ucar.edu/

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R

R is a language and environment for statistical computing and graphics. It is a GNU project which is similar to the S language and environment which was developed at Bell Laboratories (formerly AT&T, now Lucent Technologies) by John Chambers and colleagues. R can be considered as a different implementation of S. There are some important differences, but much code written for S runs unaltered under R.

https://www.r-project.org/about.html

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Proj

proj.4 is a standard UNIX filter function which converts geographic longitude and latitude coordinates into cartesian coordinates (and vice versa), and it is a C API for software developers to include coordinate transformation in their own software.

http://proj4.org/

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Intel MKL

Intel Math Kernel Library (Intel MKL) optimizes code with minimal effort for future generations of Intel processors. It is compatible with your choice of compilers, languages, operating systems, and linking and threading models.

- Features highly optimized, threaded, and vectorized math functions that maximize performance on each processor family
- Utilizes industry-standard C and Fortran APIs for compatibility with popular BLAS, LAPACK, and FFTW functions-no code changes required
- Dispatches optimized code for each processor automatically without the need to branch code

https://software.intel.com/en-us/mkl

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Cray LibSci

The Cray Scientific and Math Libraries (CSML, also known as LibSci) are a collection of numerical routines optimized for best performance on Cray systems. All programming environment modules load cray-libsci by default, except where noted. When possible, you should use calls to the CSML routines in your code in place of calls to public-domain or user-written versions.

https://pubs.cray.com/content/S-2529/17.05/xctm-series-programming-environment-user-guide-1705-s-2529/cray-scientific-and-math-libraries-csml

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FFTW

FFTW - Fastest Fourier Transform in the West.

http://www.fftw.org

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PETSc

PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations. It supports MPI, and GPUs through CUDA or OpenCL, as well as hybrid MPI-GPU parallelism. PETSc (sometimes called PETSc/Tao) also contains the Tao optimization software library.

https://www.mcs.anl.gov/petsc/

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Trilinos

The Trilinos Project is an effort to develop algorithms and enabling technologies within an object-oriented software framework for the solution of large-scale, complex multi-physics engineering and scientific problems. A unique design feature of Trilinos is its focus on packages.

https://trilinos.org

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Boost

Boost provides free peer-reviewed portable C++ source libraries. We emphasize libraries that work well with the C++ Standard Library. Boost libraries are intended to be widely useful, and usable across a broad spectrum of applications. The Boost license encourages both commercial and non-commercial use.

https://www.boost.org

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Eigen

Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.

http://eigen.tuxfamily.org

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GSL

The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. It is free software under the GNU General Public License. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting. There are over 1000 functions in total with an extensive test suite.

https://www.gnu.org/software/gsl/

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CUDA Toolkit

The NVIDIA CUDA Toolkit provides a development environment for creating high performance GPU-accelerated applications. With the CUDA Toolkit, you can develop, optimize and deploy your applications on GPU-accelerated embedded systems, desktop workstations, enterprise data centers, cloud-based platforms and HPC supercomputers. The toolkit includes GPU-accelerated libraries, debugging and optimization tools, a C/C++ compiler and a runtime library to deploy your application.

https://developer.nvidia.com/cuda-toolkit

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CGAL

CGAL is a software project that provides easy access to efficient and reliable geometric algorithms in the form of a C++ library. CGAL is used in various areas needing geometric computation, such as geographic information systems, computer aided design, molecular biology, medical imaging, computer graphics, and robotics.

https://www.cgal.org

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HDF5

HDF5 is a data model, library, and file format for storing and managing data. It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data. HDF5 is portable and is extensible, allowing applications to evolve in their use of HDF5. The HDF5 Technology suite includes tools and applications for managing, manipulating, viewing, and analyzing data in the HDF5 format.

https://www.hdfgroup.org/hdf5/

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NetCDF

NetCDF is a set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.

https://www.unidata.ucar.edu/software/netcdf/

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MUMPS

MUltifrontal Massively Parallel sparse direct Solver.

http://mumps.enseeiht.fr

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ParMetis

ParMETIS is 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. 

http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview

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SuperLU

SuperLU is a general purpose library for the direct solution of large, sparse, nonsymmetric systems of linear equations. The library is written in C and is callable from either C or Fortran program. It uses MPI, OpenMP and CUDA to support various forms of parallelism. It supports both real and complex datatypes, both single and double precision, and 64-bit integer indexing.

http://crd-legacy.lbl.gov/~xiaoye/SuperLU/

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Hypre

Livermore’s HYPRE library of linear solvers makes possible larger, more detailed simulations by solving problems faster than traditional methods at large scales. It offers a comprehensive suite of scalable solvers for large-scale scientific simulation, featuring parallel multigrid methods for both structured and unstructured grid problems. The HYPRE library is highly portable and supports a number of languages.

https://computation.llnl.gov/projects/hypre-scalable-linear-solvers-multigrid-methods

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Scotch

Software package and libraries for sequential and parallel graph partitioning, static mapping and clustering, sequential mesh and hypergraph partitioning, and sequential and parallel sparse matrix block ordering.

https://www.labri.fr/perso/pelegrin/scotch/

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Sundials

SUite of Nonlinear and DIfferential/ALgebraic Equation Solvers.

https://computation.llnl.gov/projects/sundials

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Harminv

Harminv is a free program (and accompanying library) to 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.

http://ab-initio.mit.edu/wiki/index.php/Harminv

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agalma

Agalma is a set of analysis pipelines for transcriptome assembly and analysis, phylogenetic analysis, expression analysis (including phylogenetic analysis of gene expression data).

https://bitbucket.org/caseywdunn/agalma

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alabaster

A configurable sidebar-enabled Sphinx theme.

https://pypi.python.org/pypi/alabaster/

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argparse

The argparse module makes it easy to write user-friendly command-line interfaces. The program defines what arguments it requires, and argparse will figure out how to parse those out of sys.argv. The argparse module also automatically generates help and usage messages and issues errors when users give the program invalid arguments.

https://docs.python.org/3/library/argparse.html

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asn1crypto

Fast ASN.1 parser and serializer with definitions for private keys, public keys, certificates, CRL, OCSP, CMS, PKCS#3, PKCS#7, PKCS#8, PKCS#12, PKCS#5, X.509 and TS.

https://pypi.python.org/pypi/asn1crypto/

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astropy

The astropy package (alternatively known as the core package) contains various classes, utilities, and a packaging framework intended to provide commonly-used astronomy tools.

http://www.astropy.org/

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astroquery

Functions and classes to access online data resources.

http://astroquery.readthedocs.io/en/latest/

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attrs

attrs is the Python package that will bring back the joy of writing classes by relieving you from the drudgery of implementing object protocols (aka dunder methods).

http://www.attrs.org/en/stable/

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babel

A collection of tools for internationalizing Python applications.

https://pypi.python.org/pypi/babel/

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backports_abchttps://pypi.python.org/pypi/backports_abc

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backports.functools_lru_cachehttps://pypi.python.org/pypi/backports.functools_lru_cache

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bcrypt

Modern password hashing for your software and your servers.

https://pypi.python.org/pypi/bcrypt/

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beautifulsoup4

Beautiful Soup sits atop an HTML or XML parser, providing Pythonic idioms for
iterating, searching, and modifying the parse tree.

http://www.crummy.com/software/BeautifulSoup/bs4/

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biolite

BioLite is a bioinformatics framework written in Python/C++ that automates the collection and reporting of diagnostics, tracks provenance, and provides lightweight tools for building out customized analysis pipelines.

https://bitbucket.org/caseywdunn/biolite

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biom-format

The BIOM file format (canonically pronounced biome) is designed to be a general-use format for representing biological sample by observation contingency tables. BIOM is a recognized standard for the Earth Microbiome Project and is a Genomics Standards Consortium supported project.

http://biom-format.org/

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blist

A list-like type with better asymptotic performance and similar performance on small lists.

https://pypi.python.org/pypi/blist/

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bz2file

Bz2file is a Python library for reading and writing bzip2-compressed files.

https://pypi.python.org/pypi/bz2file

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bzr

Bazaar is a version control system that helps you track project history over time and to collaborate easily with others. Whether youre a single developer, a co-located team or a community of developers scattered across the world, Bazaar scales and adapts to meet your needs. Part of the GNU Project, Bazaar is free software sponsored by Canonical.

http://bazaar.canonical.com/en/

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certifi

Certifi is a carefully curated collection of Root Certificates for validating the trustworthiness of SSL certificates while verifying the identity of TLS hosts. It has been extracted from the Requests project.

https://pypi.python.org/pypi/

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cffi

Foreign Function Interface for Python calling C code.

https://pypi.python.org/pypi/cffi/

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chardet

Universal encoding detector for Python 2 and 3.

https://pypi.python.org/pypi/chardet/

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click

A simple wrapper around optparse for powerful command line utilities.

https://pypi.python.org/pypi/click/

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cryptography

cryptography is a package which provides cryptographic recipes and primitives to Python developers.

https://pypi.python.org/pypi/cryptography/

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cutadapt

Cutadapt finds and removes adapter sequences, primers, poly-A tails and other types of unwanted sequence from your high-throughput sequencing reads.

https://pypi.python.org/pypi/cutadapt

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cycler

Composable style cycles.

https://pypi.python.org/pypi/Cycler

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cython

Cython is an optimising static compiler for both the Python programming language and the extended Cython programming language (based on Pyrex). It makes writing C extensions for Python as easy as Python itself.

http://cython.org/

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d2to1

d2to1 (the d is for distutils) allows using distutils2-like setup.cfg files for a packages metadata with a distribute/setuptools setup.py script. It works by providing a distutils2-formatted setup.cfg file containing all of a packages metadata, and a very minimal setup.py which will slurp its arguments from the setup.cfg.

https://pypi.python.org/pypi/d2to1

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decorator

Better living through Python with decorators.

https://pypi.python.org/pypi/decorator

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dendropy

DendroPy is a Python library for phylogenetic computing. It provides classes and functions for the simulation, processing, and manipulation of phylogenetic trees and character matrices, and supports the reading and writing of phylogenetic data in a range of formats, such as NEXUS, NEWICK, NeXML, Phylip, FASTA, etc.

https://pypi.python.org/pypi/DendroPy

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distribute

Distribute is a now deprecated fork of the Setuptools project.

https://pypi.python.org/pypi/distribute

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docutils

Docutils is an open-source text processing system for processing plaintext documentation into useful formats, such as HTML, LaTeX, man-pages, open-document or XML. It includes reStructuredText, the easy to read, easy to use, what-you-see-is-what-you-get plaintext markup language.

http://docutils.sourceforge.net/

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emcee

emcee is a stable, well tested Python implementation of the affine-invariant ensemble sampler for Markov chain Monte Carlo (MCMC) proposed by Goodman & Weare (2010). The code is open source and has already been used in several published projects in the Astrophysics literature.

https://pypi.python.org/pypi/emcee/

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emperor

Emperor: a tool for visualizing high-throughput microbial community data.

https://pypi.python.org/pypi/emperor

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enum34

An enumeration is a set of symbolic names (members) bound to unique, constant values. Within an enumeration, the members can be compared by identity, and the enumeration itself can be iterated over.

https://pypi.python.org/pypi/enum34/

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ephem

PyEphem provides basic astronomical computations for the Python programming language. Given a date and location on the Earths surface, it can compute the positions of the Sun and Moon, of the planets and their moons, and of any asteroids, comets, or earth satellites whose orbital elements the user can provide. Additional functions are provided to compute the angular separation between two objects in the sky, to determine the constellation in which an object lies, and to find the times at which an object rises, transits, and sets on a particular day.

http://rhodesmill.org/pyephem/

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ete3

The Environment for Tree Exploration (ETE) is a Python programming toolkit that assists in the recontruction, manipulation, analysis and visualization of phylogenetic trees (although clustering trees or any other tree-like data structure are also supported).

https://pypi.python.org/pypi/ete3/

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funcsigs

funcsigs is a backport of the PEP 362 function signature features from Python 3.3’s inspect module.

http://funcsigs.readthedocs.io/

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functools32

This is a backport of the functools standard library module from Python 3.2.3 for use on Python 2.7 and PyPy. It includes new features lru_cache (Least-recently-used cache decorator).

https://github.com/MiCHiLU/python-functools32

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future

future is the missing compatibility layer between Python 2 and Python 3. It allows you to use a single, clean Python 3.x-compatible codebase to support both Python 2 and Python 3 with minimal overhead.

https://pypi.python.org/pypi/future/

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h5py

The h5py package is a Pythonic interface to the HDF5 binary data format.

https://www.h5py.org

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h5py-parallel

Starting with version 2.2.0, h5py includes support for Parallel HDF5. This is the “native” way to use HDF5 in a parallel computing environment.

http://docs.h5py.org/en/latest/mpi.html

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healpy

Healpy provides a python package to manipulate healpix maps. It is based on the standard numeric and visualisation tools for Python, Numpy and matplotlib.

http://github.com/healpy/healpy

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html5lib

HTML parser based on the WHATWG HTML specification.

https://pypi.python.org/pypi/html5lib/

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idna

Internationalized Domain Names in Applications (IDNA).

https://pypi.python.org/pypi/idna/

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imagesize

Getting image size from png/jpeg/jpeg2000/gif file.

https://pypi.python.org/pypi/imagesize/

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ipaddress

IPv4/IPv6 manipulation library.

https://pypi.python.org/pypi/ipaddress/

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ipython

IPython provides a rich toolkit to help you make the most of using Python interactively.

https://ipython.org/

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jinja2

Jinja2 is a full featured template engine for Python. It has full unicode support, an optional integrated sandboxed execution environment, widely used and BSD licensed.

http://jinja.pocoo.org/

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keyring

Store and access your passwords safely.

https://pypi.python.org/pypi/keyring/

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keras

Keras is a high-level neural networks API, written in Python and capable of running on top of TensorFlow, CNTK, or Theano. It was developed with a focus on enabling fast experimentation.

https://keras.io

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linecache2

A backport of linecache to older supported Pythons.

https://pypi.python.org/pypi/linecache2

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lmfit

Lmfit provides a high-level interface to non-linear optimization and curve fitting problems for Python. It builds on and extends many of the optimization methods of scipy.optimize.

https://lmfit.github.io/lmfit-py/

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lxml

The lxml XML toolkit is a Pythonic binding for the C libraries libxml2 and libxslt. It is unique in that it combines the speed and XML feature completeness of these libraries with the simplicity of a native Python API, mostly compatible but superior to the well-known ElementTree API.

http://lxml.de/

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mako

Mako is a template library written in Python. It provides a familiar, non-XML syntax which compiles into Python modules for maximum performance. Mako's syntax and API borrows from the best ideas of many others, including Django and Jinja2 templates, Cheetah, Myghty, and Genshi. Conceptually, Mako is an embedded Python (i.e. Python Server Page) language, which refines the familiar ideas of componentized layout and inheritance to produce one of the most straightforward and flexible models available, while also maintaining close ties to Python calling and scoping semantics.

http://www.makotemplates.org/

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markupsafe

MarkupSafe is a library for Python that implements a unicode string that is aware of HTML escaping rules and can be used to implement automatic string escaping. It is used by Jinja 2, the Mako templating engine, the Pylons web framework and many more.

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Matplotlib

Matplotlib is a Python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms. Matplotlib can be used in Python scripts, the Python and IPython shell, the jupyter notebook, web application servers, and four graphical user interface toolkits.

https://matplotlib.org

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memory_profiler

This is a python module for monitoring memory consumption of a process as well as line-by-line analysis of memory consumption for python programs. It is a pure python module and has the psutil module as optional (but highly recommended) dependencies.

https://pypi.python.org/pypi/memory_profiler

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mercurial

Mercurial is a free, distributed source control management tool. It efficiently handles projects of any size and offers an easy and intuitive interface.

https://www.mercurial-scm.org

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mock

mock is a library for testing in Python. It allows you to replace parts of your system under test with mock objects and make assertions about how they have been used.

https://pypi.python.org/pypi/mock

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mpi4py

MPI for Python provides bindings of the Message Passing Interface (MPI) standard for the Python programming language, allowing any Python program to exploit multiple processors.

https://github.com/mpi4py/mpi4py

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netcdf4-python

netCDF version 4 has many features not found in earlier versions of the library and is implemented on top of HDF5. This module can read and write files in both the new netCDF 4 and the old netCDF 3 format, and can create files that are readable by HDF5 clients. The API modelled after Scientific.IO.NetCDF, and should be familiar to users of that module.

http://unidata.github.io/netcdf4-python/

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networkx

NetworkX is a Python language software package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks.

https://networkx.github.io

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ngs-sdk

NGS is a new, domain-specific API for accessing reads, alignments and pileups produced from Next Generation Sequencing.

https://github.com/ncbi/ngs

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nose

nose extends unittest to make testing easier. Nose has been in maintenance mode for the past several years and will likely cease without a new person/team to take over maintainership. New projects should consider using Nose2, py.test, or just plain unittest/unittest2.

http://nose.readthedocs.io/en/latest/

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numpy

NumPy is the fundamental package for scientific computing with Python. It contains among other things:
- a powerful N-dimensional array object
- sophisticated (broadcasting) functions
- tools for integrating C/C++ and Fortran code
- useful linear algebra, Fourier transform, and random number capabilities

http://www.numpy.org

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pandas

pandas is a Python package providing fast, flexible, and expressive data structures designed to make working with structured (tabular, multidimensional, potentially heterogeneous) and time series data both easy and intuitive. It aims to be the fundamental high-level building block for doing practical, real world data analysis in Python.

http://pandas.pydata.org

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paramiko

Paramiko is a Python (2.6+, 3.3+) implementation of the SSHv2 protocol, providing both client and server functionality. While it leverages a Python C extension for low level cryptography (Cryptography), Paramiko itself is a pure Python interface around SSH networking concepts.

http://www.paramiko.org/

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pbr

Python Build Reasonableness.

https://pypi.python.org/pypi/pbr/

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phonopy

Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.

https://atztogo.github.io/phonopy

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pillow

Pillow, the friendly PIL fork. PIL is the Python Imaging Library.

http://python-pillow.org/

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pint

Pint is a Python package to define, operate and manipulate physical quantities: the product of a numerical value and a unit of measurement. It allows arithmetic operations between them and conversions from and to different units.

https://pypi.python.org/pypi/Pint

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pip

The PyPA recommended tool for installing Python packages.

https://pypi.org/project/pip

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pkgconfig

pkgconfig is a Python module to interface with the pkg-config command line tool and supports Python 2.6+.

https://github.com/matze/pkgconfig

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pluggy

A minimalist production ready plugin system.

https://github.com/pytest-dev/pluggy

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progress

Easy to use progress bars.

https://pypi.python.org/pypi/progress

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psutil

psutil (process and system utilities) is a cross-platform library for retrieving information on running processes and system utilization (CPU, memory, disks, network, sensors) in Python.

https://pypi.python.org/pypi/psutil

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psycopg2

Psycopg is the most popular PostgreSQL database adapter for the Python programming language. Its main features are the complete implementation of the Python DB API 2.0 specification and the thread safety (several threads can share the same connection). It was designed for heavily multi-threaded applications that create and destroy lots of cursors and make a large number of concurrent INSERTs or UPDATEs.

https://pypi.python.org/pypi/psycopg2

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py

The py lib is a Python development support library featuring the following tools and modules:

  • py.path: uniform local and svn path objects
  • py.apipkg: explicit API control and lazy-importing
  • py.iniconfig: easy parsing of .ini files
  • py.code: dynamic code generation and introspection (deprecated, moved to pytest).

http://py.readthedocs.io/en/latest/

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pyasn1

Pure-Python implementation of ASN.1 types and DER/BER/CER codecs (X.208).

https://pypi.python.org/pypi/pyasn1/

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pycairo

Pycairo is a Python module providing bindings for the cairo graphics library.

https://pypi.org/project/pycairo/

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pycogent

PyCogent is a software library for genomic biology. It is a fully integrated and thoroughly tested framework for: controlling third-party applications; devising workflows; querying databases; conducting novel probabilistic analyses of biological sequence evolution; and generating publication quality graphics. It is distinguished by many unique built-in capabilities (such as true codon alignment) and the frequent addition of entirely new methods for the analysis of genomic data.

http://pycogent.org

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pycparser

C parser in Python.

https://pypi.python.org/pypi/pycparser

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pycrypto

This is a collection of both secure hash functions (such as SHA256 and RIPEMD160), and various encryption algorithms (AES, DES, RSA, ElGamal, etc.). The package is structured to make adding new modules easy.

https://pypi.python.org/pypi/pycrypto

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pyephem

PyEphem provides basic astronomical computations for the Python programming language. Given a date and location on the Earths surface, it can compute the positions of the Sun and Moon, of the planets and their moons, and of any asteroids, comets, or earth satellites whose orbital elements the user can provide. Additional functions are provided to compute the angular separation between two objects in the sky, to determine the constellation in which an object lies, and to find the times at which an object rises, transits, and sets on a particular day.

http://rhodesmill.org/pyephem

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pyfits

PyFITS provides an interface to FITS formatted files in the Python scripting language and PyRAF, the Python-based interface to IRAF. It is useful both for interactive data analysis and for writing analysis scripts in Python using FITS files as either input or output.

http://www.stsci.edu/institute/software_hardware/pyfits

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pygments

Pygments is a syntax highlighting package written in Python.

https://pypi.python.org/pypi/Pygments

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pygobject

PyGObject is a Python extension module that gives clean and consistent access to the entire GNOME software platform through the use of GObject Introspection.

https://wiki.gnome.org/PyGObject

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pylibxml2

Libxml2 is the XML C parser and toolkit developed for the Gnome project (but usable outside of the Gnome platform), it is free software available under the MIT License. XML itself is a metalanguage to design markup languages, i.e. text language where semantic and structure are added to the content using extra markup information enclosed between angle brackets. HTML is the most well-known markup language. Though the library is written in C a variety of language bindings make it available in other environments.

http://xmlsoft.org/python.html

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pymorph

This image morphology toolbox implements the basic binary and greyscale morphology operations, working with numpy arrays representing images.

https://pypi.org/project/pymorph/

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pynacl

PyNaCl is a Python binding to libsodium, which is a fork of the Networking and Cryptography library. These libraries have a stated goal of improving usability, security and speed.

https://pypi.python.org/pypi/pynacl/

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pynast

The Python Nearest Alignment Space Termination tool.

https://pypi.python.org/pypi/pynast

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pyparsing

The pyparsing module is an alternative approach to creating and executing simple grammars, vs. the traditional lex/yacc approach, or the use of regular expressions. The pyparsing module provides a library of classes that client code uses to construct the grammar directly in Python code.

http://pyparsing.wikispaces.com

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pyqi

pyqi (canonically pronounced pie chee) is a Python framework designed to support wrapping general commands in multiple types of interfaces, including at the command line, HTML, and API levels.

https://pypi.python.org/pypi/pyqi

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pytest

The pytest framework makes it easy to write small tests, yet scales to support complex functional testing for applications and libraries.

https://docs.pytest.org/en/latest/

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python-dateutil

The dateutil module provides powerful extensions to the standard datetime module, available in Python.

https://dateutil.readthedocs.io/en/stable/

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pytz

World timezone definitions, modern and historical.

https://pypi.python.org/pypi/pytz

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pywcs

pywcs is a set of routines for handling the FITS World Coordinate System (WCS) standard. It is a thin wrapper around the high- and mid-level interfaces of Dr. Mark Calabrettas WCSLIB.

https://pypi.python.org/pypi/pywcs

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pyyaml

YAML parser and emitter for Python. YAML is a data serialization format designed for human readability and interaction with scripting languages. PyYAML is a YAML parser and emitter for Python.

http://pyyaml.org/

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qcli

Python interface to QIIME.

https://pypi.python.org/pypi/qcli

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requests

Python HTTP for Humans.

https://pypi.python.org/pypi/requests

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scikit-learn

Simple and efficient tools for data mining and data analysis. Accessible to everybody, and reusable in various contexts. Built on NumPy, SciPy, and matplotlib. Open source, commercially usable - BSD license.

http://scikit-learn.org

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scipy

SciPy is a Python-based ecosystem of open-source software for mathematics, science, and engineering.

https://www.scipy.org

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scons

SCons is a software construction tool that is a superior alternative to the classic Make build tool that we all know and love. SCons is implemented as a Python script and set of modules, and SCons configuration files are actually executed as Python scripts. This gives SCons many powerful capabilities not found in other software build tools.

https://sourceforge.net/projects/scons

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secretstorage

Python bindings to FreeDesktop.org Secret Service API.

https://pypi.python.org/pypi/SecretStorage/

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setuptools

Setuptools is a fully-featured, actively-maintained, and stable library designed to facilitate packaging Python projects.

https://github.com/pypa/setuptools

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setuptools_scm

setuptools_scm handles managing your python package versions in scm metadata instead of declaring them as the version argument or in a scm managed file.

https://github.com/pypa/setuptools_scm

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simplejson

simplejson is a simple, fast, complete, correct and extensible JSON encoder and decoder for Python 2.5+ and Python 3.3+. It is pure Python code with no dependencies, but includes an optional C extension for a serious speed boost.

https://pypi.python.org/pypi/simplejson/

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singledispatch

This library brings functools.singledispatch from Python 3.4 to Python 2.6-3.3.

https://pypi.python.org/pypi/singledispatch

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sip

SIP is a tool that makes it very easy to create Python bindings for C and C++ libraries. It was originally developed to create PyQt, the Python bindings for the Qt toolkit, but can be used to create bindings for any C or C++ library.

https://www.riverbankcomputing.com/software/sip/intro

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six

Six is a Python 2 and 3 compatibility library. It provides utility functions for smoothing over the differences between the Python versions with the goal of writing Python code that is compatible on both Python versions.

https://pypi.python.org/pypi/six

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snowballstemmer

This package provides 16 stemmer algorithms (15 + Poerter English stemmer) generated from Snowball algorithms.

https://pypi.python.org/pypi/snowballstemmer/

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sphinx

Sphinx is a tool that makes it easy to create intelligent and beautiful documentation, written by Georg Brandl and licensed under the BSD license. It was originally created for the Python documentation, and it has excellent facilities for the documentation of software projects in a range of languages.

http://www.sphinx-doc.org/en/stable/

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sphinxcontrib-websupport

sphinxcontrib-webuspport provides a Python API to easily integrate Sphinx documentation into your Web application.

https://pypi.python.org/pypi/sphinxcontrib_websupport/

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subprocess32

This is a backport of the subprocess standard library module from Python 3.2 & 3.3 for use on Python 2. It includes bugfixes and some new features. On POSIX systems it is guaranteed to be reliable when used in threaded applications. It includes timeout support from Python 3.3 but otherwise matches 3.2s API.

https://github.com/google/python-subprocess32

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theano-gpu

Theano is a Python library that lets you to define, optimize, and evaluate mathematical expressions, especially ones with multi-dimensional arrays (numpy.ndarray). Using Theano it is possible to attain speeds rivaling hand-crafted C implementations for problems involving large amounts of data.

http://deeplearning.net/software/theano/index.html

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tornado

Tornado is a Python web framework and asynchronous networking library, originally developed at FriendFeed. By using non-blocking network I/O, Tornado can scale to tens of thousands of open connections, making it ideal for long polling, WebSockets, and other applications that require a long-lived connection to each user.

http://www.tornadoweb.org

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traceback2

Backports of the traceback module.

https://pypi.python.org/pypi/traceback2

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typing

Typing – Type Hints for Python.

https://pypi.python.org/pypi/typing/

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unittest2

unittest2 is a backport of the new features added to the unittest testing framework in Python 2.7 and onwards.

https://pypi.python.org/pypi/unittest2

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urllib3

HTTP library with thread-safe connection pooling, file post, and more.

https://pypi.python.org/pypi/urllib3/

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virtualenv

virtualenv is a tool to create isolated Python environments.

https://virtualenv.pypa.io/en/stable/

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webencodings

Character encoding aliases for legacy web content.

https://pypi.python.org/pypi/webencodings/

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wheel

A built-package format for Python.  A wheel is a ZIP-format archive with a specially formatted filename and the .whl extension.

https://pypi.org/project/wheel/

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xopen

This small Python module provides a xopen function that works like the built-in open function, but can also deal with compressed files. Supported compression formats are gzip, bzip2 and xz. They are automatically recognized by their file extensions .gz, .bz2 or .xz.

https://github.com/marcelm/xopen/

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PackageShort descriptionAvailable on
GNU compilers

The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Ada, and Go, as well as libraries for these languages (libstdc++,...). GCC was originally written as the compiler for the GNU operating system. The GNU system was developed to be 100% free software, free in the sense that it respects the user's freedom. Support for MPI and OpenMP.

https://gcc.gnu.org/

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Intel compilers

Intel C/C++/Fortran Compilers is a group of compilers from Intel available for Windows, Mac, Linux, FreeBSD[3] and Intel-based Android devices. Support for MPI and OpenMP.

https://software.intel.com/en-us/intel-compilers

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Cray compilers

The Cray Fortran, C, and C++ compilers are available on Cray systems. Support for MPI and OpenMP and OpenACC.

https://pubs.cray.com/content/S-2179/8.6/cray-c-and-c++-reference-manual-s-2179-86/the-cray-compiling-environment

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PGI compilers

PGI optimizing Fortran, C and C++ compilers & tools are for scientists and engineers who develop applications for high-performance computing (HPC) systems. Support for MPI, OpenMP and OpenACC.

https://www.pgroup.com

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MPI

Message Passing Interface (MPI) is a standardized and portable message-passing standard designed by a group of researchers from academia and industry to function on a wide variety of parallel computing architectures. The standard defines the syntax and semantics of a core of library routines useful to a wide range of users writing portable message-passing programs in C, C++, and Fortran.

https://www.mpi-forum.org

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OpenMP

OpenMP (Open Multi-Processing) is an application programming interface (API) that supports multi-platform shared memory multiprocessing programming in C, C++, and Fortran,[3] on most platforms, instruction set architectures and operating systems, including Solaris, AIX, HP-UX, Linux, macOS, and Windows. It consists of a set of compiler directives, library routines, and environment variables that influence run-time behavior.

https://www.openmp.org

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Intel TBB

Intel Threading Building Blocks (Intel TBB). Get advanced threading for fast, scalable parallel applications

- Parallelize computationally intensive work, delivering higher-level and simpler solutions using standard C++.
- Most feature-rich and comprehensive solution for parallel application development.
- Highly portable, composable, affordable, and approachable and also provides future-proof scalability.

https://software.intel.com/en-us/intel-tbb

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Arm DDT

Arm DDT is a debugger for software engineers and scientists developing C++, C, Fortran parallel and threaded applications on CPUs, GPUs, Intel and Arm. Arm DDT is trusted as a powerful tool for automatic detection of memory bugs and divergent behavior to achieve lightning-fast performance at all scales.

https://www.arm.com/products/development-tools/hpc-tools/cross-platform/forge/ddt

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Arm MAP

MAP is Arm Forge's unique scalable low-overhead profiler. It helps developers to accelerate their code by revealing the causes of slow performance. It is used from multicore Linux workstations through to the largest supercomputers. You can profile realistic test cases that you care most about with typically under 5% runtime overhead. The interactive user interface is clear and intuitive, designed for developers and computational scientists. It is architected for the biggest clusters and supercomputers - and the biggest and most complex codes! It profiles C++, C, Fortran with no relinking, instrumentation or code changes required.

https://www.arm.com/products/development-tools/hpc-tools/cross-platform/forge/map

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Arm Performance Reports

Arm Performance Reports is a non-intrusive tool for High Performance Computing (HPC) and scientific software. It analyzes the applications running on your system to reveal inefficiencies and pinpoint exactly where to focus optimization work.

https://www.arm.com/products/development-tools/hpc-tools/cross-platform/performance-reports

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Cray PAT

The Cray Performance Analysis Tool (CrayPAT) is a powerful framework for analysing a parallel application's performance on Cray supercomputers.

https://pubs.cray.com/content/S-2376/7.0.0/cray-performance-measurement-and-analysis-tools-user-guide

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CUDA

CUDA is a parallel computing platform and programming model developed by NVIDIA for general computing on graphical processing units (GPUs). With CUDA, developers are able to dramatically speed up computing applications by harnessing the power of GPUs.

https://developer.nvidia.com/cuda-zone

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cmake

CMake is an open-source, cross-platform family of tools designed to build, test and package software. CMake is used to control the software compilation process using simple platform and compiler independent configuration files, and generate native makefiles and workspaces that can be used in the compiler environment of your choice. The suite of CMake tools were created by Kitware in response to the need for a powerful, cross-platform build environment for open-source projects such as ITK and VTK.

https://cmake.org/

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automake

Automake is a tool for automatically generating Makefile.ins from files called Makefile.am. Each Makefile.am is basically a series of make variable definitions1, with rules being thrown in occasionally. The generated Makefile.ins are compliant with the GNU Makefile standards.

https://www.gnu.org/software/automake/

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autoconf

Autoconf is an extensible package of M4 macros that produce shell scripts to automatically configure software source code packages. These scripts can adapt the packages to many kinds of UNIX-like systems without manual user intervention. Autoconf creates a configuration script for a package from a template file that lists the operating system features that the package can use, in the form of M4 macro calls.

https://www.gnu.org/software/autoconf/autoconf.html

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guile

Guile is designed to help programmers create flexible applications that can be extended by users or other programmers with plug-ins, modules, or scripts.

https://www.gnu.org/software/guile/

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bison

Bison is a general-purpose parser generator that converts an annotated context-free grammar into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables. As an experimental feature, Bison can also generate IELR(1) or canonical LR(1) parser tables. Once you are proficient with Bison, you can use it to develop a wide range of language parsers, from those used in simple desk calculators to complex programming languages.

https://www.gnu.org/software/bison/

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Python

Python is a clear and powerful object-oriented programming language, comparable to Perl, Ruby, Scheme, or Java.

https://www.python.org/

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Java

Java is a general-purpose computer programming language that is concurrent, class-based, object-oriented, and specifically designed to have as few implementation dependencies as possible. It is intended to let application developers write once, run anywhere (WORA), meaning that compiled Java code can run on all platforms that support Java without the need for recompilation.

https://www.java.com/en/

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PackageShort descriptionAvailable on
singularity

Singularity enables container images for HPC, allowing end-users to safely and efficiently run a Docker image on a HPC system.

https://sylabs.io/singularity/

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gnuplot

Gnuplot is a portable command-line driven graphing utility for Linux, OS/2, MS Windows, OSX, VMS, and many other platforms. The source code is copyrighted but freely distributed (i.e., you don't have to pay for it). It was originally created to allow scientists and students to visualize mathematical functions and data interactively, but has grown to support many non-interactive uses such as web scripting. It is also used as a plotting engine by third-party applications like Octave.

http://www.gnuplot.info

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ffmpeg

FFmpeg is the leading multimedia framework, able to decode, encode, transcode, mux, demux, stream, filter and play pretty much anything that humans and machines have created. It supports the most obscure ancient formats up to the cutting edge. No matter if they were designed by some standards committee, the community or a corporation. It is also highly portable: FFmpeg compiles, runs, and passes our testing infrastructure FATE across Linux, Mac OS X, Microsoft Windows, the BSDs, Solaris, etc. under a wide variety of build environments, machine architectures, and configurations.

https://ffmpeg.org/

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libctl

libctl is a free Guile-based library implementing flexible control files for scientific simulations. It was written to support our MIT Photonic Bands and Meep software, but has proven useful in other programs too.

http://ab-initio.mit.edu/wiki/index.php/Libctl

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libffi

The libffi library provides a portable, high level programming interface to various calling conventions. This allows a programmer to call any function specified by a call interface description at run-time.

https://sourceware.org/libffi/

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fltk

Fast Light Toolkit. FLTK (pronounced fulltick) is a cross-platform C++ GUI toolkit for UNIX/Linux (X11), Microsoft Windows, and macOS X. FLTK provides modern GUI functionality without the bloat and supports 3D graphics via OpenGL and its built-in GLUT emulation.

http://www.fltk.org/

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