Materials Modeling and Electronic Structure Calculations

Amsterdam Density Functional

A program suite for small-angle scattering data analysis from biological macromolecules

A Computational Chemistry program for Molecular Modeling and Simulation

Molecular modeling system

Software computing electronic wave function and properties of periodic systems

Simulation Software for Molecular Dynamics

A Solver for the Kohn-Sham Equations on Regular Lattices

An application that provides state-of-the-art capabilities for electronic structure modeling

GROMACS is a versatile package to perform molecular dynamics

Program for performing a variety of types of simulations on materials

Large-scale Atomic/Molecular Massively Parallel Simulator

A DFT Exchange and Correlation Functionals Library

A general text-based molecule builder for LAMMPS.

A parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions.

Application for high performance computational chemistry

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties

An Open-Source Visualization Tool for VASP

A molecular visualization system on an open-source Python foundation

ASE is an Atomistic Simulation Environment written in Python

Nanoscale electronic-structure calculations and materials modeling

The Vienna Ab initio Simulation Package is a computer program for atomic scale materials modelling.

Assembly By Short Sequences - a de novo, parallel, paired-end sequence assembler

ANTs (Advanced Normalization Tools) is a program designed to do feature extraction on complex datasets with particular focus on images like MRI

A Program to Convert BCL Data to FASTQ Format

Beagle is a High-Performance Bayesian and Maximum Likelihood Bioinformatics Library

BEAST is a Bayesian Analysis program for Building and Analyzing Phylogenetic Trees

BEST is a Phylogenetics Program design to estimate Phylogenetic Trees

Python library for computational molecular biology.

A Low-Memory Footprint Genetic Sequence Alignment Tool

Bowtie is an ultrafast, memory-efficient short read aligner

Bowtie2 is an ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences

Software package for mapping low-divergent sequences

A Program for Alignment of Multiple Genetic or Protein Sequences

A Program for Alignment of Multiple Genetic or Protein Sequences (GUI Version of Clustal W)

Transcript assembly, differential expression, and differential regulation for RNA Sequencing

Motif Finding by Gibbs Sampling in DNA and Protein Sequences

Searching Biological Sequence Data for Regions of Similarity

A quality control tool for high throughput sequence data.

FreeSurfer is a software package for the analysis and visualization of structural and functional neuroimaging data from cross-sectional or longitudinal studies.

gemBS-rs is a rewrite of the gemBS pipeline using Rust. gemBS itself is a powerful high-throughput pipeline for DNA Methylation sequencing analysis.

An Interpolated Markov Model Algorithm for Gene Finding in Microbial Genomes

A Python Package for Analysis of High-Throughput Genetic Sequence Data

A Program for Aligning Multiple Sets of Genetic Sequence Data

Aligning Multiple Genome Sequences with Large-Scale Evolutionary Events

Estimates effective population sizes and past migration rates

A Bayesian MCMC Program for Inferring Phylogenetic Models

An Ultra-Fast Alignment Program for Genomic and Protein Sequence Data

An MRI Image Registration Tool

Ultrafast universal RNA sequencing aligner

Flexible generic format for storing nucleotide sequence alignment

A Program for Ultrafast RNA-seq Sequence Alignments

A spliced read mapper for RNA Sequencing

RNA-Seq Transcript Assembly using the ABySS Algorithm

A flexible read trimming tool for Illumina NGS data

VMD (Visual Molecular Dynamics) - Interactive Molecular Visualization and Analysis Software

Algorithms and Libraries for Physics Simulations

A high quality linear algebra library (matrix maths) for the C++ language, aiming towards a good balance between speed and ease of use

A collection of Fortran77 subroutines designed to solve large scale eigenvalue problems

Linear Algebra Library

Boost - A Powerful, Multipurpose library of C++ Tools

The Data Acquisition Library for the Snort IDS

C library to compute the discrete Fourier transforms

An Automatic Basis Function Tabulator for the Finite Element Package FEniCS

A Python library to Work With Text Font Files

FMRIB Software Library

The GNU Scientific Library (GSL) is a powerful library of common numerical and scientific functions intended for use in C and C++ software. It serves as an important backend in many software packages.

An API for the HDF5 Data Format for Python

Tools and File Structures for Storing and Analyzing Scientific Data

unique technology suite that makes possible the management of large and complex data

Library for solving large, sparse linear systems of equations on massively parallel computers

Standard software library for linear algebra

An Implementation of MPI Bindings for Python

A Highly Scalable MPI Implementation for High-End Computer Systems

libraries for representing scientific data

A Highly Optimized Linear Algebra Library based on GotoBLAS

A Powerful Library for Computer Vision Applications

An MPI Implementation for Parallel Computing

A powerful machine learning library for Python

A High-Performance Linear Algebra Library

Library for the direct solution of large, sparse, nonsymmetric systems of linear equations.

A Powerful Deep Learning Library with GPU Support

A tool for obtaining maximally-localised Wannier functions

Python 2.7, 3.7 and 3.8 with 195 popular packages

A Modern Parallel Programming Language

A Front-End for LLVM-Based C Compilers

CUDA is a parallel computing platform and programming model for GPUs invented by NVIDIA.

A Static Compiler for the Python and Cython Languages

GNU C, C++, and Fortran Compilers

A high-level language, primarily intended for numerical computations

Intel C, C++, and Fortran Compilers

A High-Performance Numerical Computing Environment and Language

A Toolkit for Building Compilers

A high-level language and interactive environment for numerical computation, visualization, and programming

An Assembler for x86 Assembly Code

NVIDIA's HPC Toolkit including CUDA Fortran, NVCC, NVC++ and other tools packaged with CUDA 11.6

PGI Compilers for C, C++, and Fortran

Interactive, object-oriented, extensible programming language

A Modular Assembler code for x86 and AMD64 Assembly Code

Apache Spark is a cluster computing framework for large-scale data processing

GNU Autoconf is a package to automate the production of software configuration shell scripts

bbftp-client is the client program for bbftp which is designed for transfer of very large files

Blender is a free and open source 3D animation suite

CDO - Command Line Tools for Climate Model Data Analysis

A Set of Tools to Simplify Building, Testing and Packaging Software

A Linux Program for Decoding Raw Digital Image Files

Audio and Video Generation and Conversion Software

The FPLO® package is a full-potential local-orbital code to solve the Kohn-Sham equations on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full  4-component formalism. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA+U. Orbital polarization correction can be applied.

To use FPLO on the HPC, you need to load the intel environment module:

module load intel

The FPLO library provides the following commands:

Partial differential equation solver based on the finite element method

Solver of partial differential equations used in fluid flow.

Git - A Version Control System for Software Development

A WYSIWYG 2D plotting tool for scientific graphing

GrADS - A Data Analysis and Display System for the Earth Sciences

Apache Hadoop is an open-source software framework for distributed storage and distributed processing of very large data sets on computer clusters built from commodity hardware.

A GUI Tool for Editing Files for the HDF4 and HDF5 Programs

An Interactive Shell for Python with Jupyter Graphical Support

A Gibbs Sampler for Bayesian Hierarchical Models with MCMC

Detailed instructions on how to set up and use Jupyter on Open OnDemand

A Package to Dynamically Manipulate User Environments with Modules

Set of open-source software tools for creating coupled models

A Visualization Browser for netCDF Data

A graphical UNIX Text Editor

A Parallel Implementation of the K-Means Clustering Algorithm

ParaView is an open-source, multi-platform data analysis and visualization application

A Graph and Mesh Partitioning and Sparse Matrix Ordering Program

A powerful and simple tool to find and compiler options for libraries.

A popular, full featured, statistical computing package

A Scientific Computing Library for Graph Partitioning and Mapping

A powerful HPC Container Solution similar to and compatible with Docker

A Powerful Open-Source Network Security Tool

SPSS is a powerful GUI statistics program built by IBM

Stata is fully featured data analysis and statistical software

TAU (Tuning and Analysis Utilities) is a software performance analysis tool

TotalView is a GUI-based parallel and serial debugging tool

Program Package For Electronic Structure Calculations

A software package for visualizing scientific results

A Program for Decoding and Working with GRIB Data Files