Add new Chemistry Software

• CP2K — A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods with the mixed Gaussian and plane waves approaches.
• exciting — a full-potential all-electron code, employing linearized augmented planewaves (LAPW) plus local orbitals (lo) as basis set.
• Gaussian — a computational chemistry application provided by Gaussian Inc https://gaussian.com/.
• GPAW —  a density functional theory Python code based on the projector-augmented wave method.
• GROMACS — a versatile package to perform molecular dynamics for systems with hundreds to millions of particles.
• NAMD —  a parallel, object-oriented molecular dynamics code designed for high-performance simulations of large biomolecular systems using force fields.
• Octopus — a software package for density-functional theory (DFT), and time-dependent density functional theory (TDDFT)
• Quantum ESPRESSO —  an integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale, based on DFT, plane waves, and pseudopotentials.
• RELION — REgularised LIkelihood OptimisatioN is a stand-alone computer program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class averages in electron cryo-microscopy(cryo-EM)
• SIESTA — both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
• TURBOMOLE — A program package for ab initio and DFT electronic structure calculations.
• VASP —  a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering.
• Wannier90 — A program that calculates maximally-localised Wannier functions.

• Abinit
• ASE – The Atomic Simulation Environment – a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations.
• LAMMPS – A parallel, classical potential molecular dynamics code for solid-state materials, soft matter and coarse-grained or mesoscopic systems. 
• NWChem – A general computational chemistry code with capabilities from classical molecular dynamics to highly correlated electronic structure methods, designed to run on massively parallel machines. 
  
• PLUMED – A tool for trajectory analysis and plugin for molecular dynamics codes for free energy calculations in molecular systems 
• CPMD – A plane wave / pseudopotential implementation of DFT, designed for massively parallel ab-initio molecular dynamics. 
• BandUP – Band unfolding for plane wave based electronic structure calculations. 

Add new Data Manipulation Software

• AEC library — Adaptive Entropy Coding library
• CDO — The Climate Data Operators
• ECCODES — ECMWF application programming interface
• HDF5 libraries / binaries — HDF5 - hierarchical data format
• libtiff — A software package containing a library for reading and writing _Tag Image File Format_(TIFF), and a small collection of tools for simple manipulations of TIFF images
• libz — A Massively Spiffy Yet Delicately Unobtrusive Compression Library
• NCO — The NetCdf Operators
• netCDF — Network Common Data Form
• pigz — A parallel implementation of gzip for modern multi-processor, multi-core machine
• PROJ — Cartographic Projections Library 
• R — R - statistical computing and graphics
• Szip — Szip, fast and lossless compression of scientific data
• UDUNITS2 — Unidata UDUNITS2 Package, Conversion and manipulation of units

• Boost – Boost C++ libraries
• CGAL – The Computational Geometry Algorithms Library

Add Engineering Software

• Abaqus - only with own license — a Finite Element Analysis Package for Engineering Application
• Ansys Suite — All Ansys components are installed e.g. Fluent, CFX, LS-Dyna, Mechanical, Lumerical, Electronic, SCADE.
• MATLAB - only with own license — a proprietary multi-paradigm programming language and numeric computing environment developed by MathWorks
• OpenFOAM — an object-oriented open source CFD toolkit
• STAR-CCM+ — a Package for Computational Fluid Dynamics Simulations

• Bring your own license — of any software from you own license server
• HDF5 libraries / binaries
• ParaView — An interactive data analysis and visualisation tool with 3D rendering capability

Add new Miscellaneous Software

• libcurl — curl - a tool for transferring data from or to a server
• nocache — nocache - minimize caching effects in lustre filesystems

• texlive – LaTeX distribution, typesetting system
• git – A fast, scalable, distributed revision control system