Software

Horovod

  • "Horovod is a distributed training framework for TensorFlow, Keras, PyTorch, and MXNet. The goal of Horovod is to make distributed Deep Learning fast and easy to use. The primary motivation for this project is to make it easy to take a single-GPU TensorFlow program and successfully train it on many GPUs faster."

Quote from Horovod Github documentation

metilene

metilene is a software tool to annotate differentally methylated regions (DMRs) and differentially methylated CpG sites (DMCs) from Methyl-seq data. metilene accounts for intra-group variances and offers different modes de-novo DMR detection, DMR detection within a known set of genomic features, and DMC detection. Various biological data can be used, metilene works with Whole-genome Bisulfite Sequencing (WGBS), Reduced representation bisulfite sequencing (RRBS), and any other input data, as long as absolute (methylation) levels and genomic coordinates are provided.

CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods and classical force fields.

ORCA

ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese. Visit ORCA Forum for additional information.

 

Transmission3d

Transmission3d is a 3-dimensional, multi-body gear contact analysis software capable of modeling complex gear systems developed by Ansol (Advanced Numeric Solutions). Multiple gear types, including: Helical, Straight Bevel, Spiral Bevel, Hypoids, Beveloids and Worms can be modeled. Multiple bearing types, as well as complex shafts, carriers and housings can also be modeled with the software. A variety of output data options including tooth bending stress, contact patterns, and displacement are also available.

NBO

The Natural Bond Orbital (NBO) program is a discovery tool for chemical insights from complex wavefunctions. NBO 6.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.

Desmond

Desmond is a software package that perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters, general-purpose supercomputers, and GPUs. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer.

ffmpeg

FFmpeg is a free software project, the product of which is a vast software suite of libraries and programs for handling video, audio, and other multimedia files and streams.

Availability and Restrictions

Versions

The following versions of FFmpeg are available on OSC clusters:

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