Software that can be categorized as ‘Applications’, i.e., not compilers, tools etc. For a full list see the A-Z list.
Instructions shown only to logged-in-to-wordpress users
The tables of apps for each category are now auto-generated. You should add two
custom fields to each software app page:
RI_Summary giving the summary description of the app, and
RI_Cat which can be a comma-separated list of one or more of:
# Use the EasyBuild class - do 'module avail' to see each class in its own grouping
# (to see all supported classes: eb --show-default-moduleclasses)
bio, cae, chem, compiler, data, devel, geo, lang, lib, math, mpi, numlib, system, toolchain, tools, vis
To add these custom fields you will need to click on ‘Screen Options’ (top-right when in the page editor) and tick ‘Custom Fields’ and then the boxes you need to fill in appear at the bottom of the page editor.
For apps installed by us outside of EasyBuild (e.g. binapps such as Abaqus) then add it to the appropriate category above AND also ‘non-eb’.
Available application categories: bio chemistry CAE/CFD/FEA Compilers Data files utils Earth Sciences Scripting languages Mathematics Physics Machine-learning System Tools GPU-capable Programming Tools Visualization
Bio-informatics
Computational Chemistry and Molecular Dynamics
| PACKAGE | NOTES |
|---|
| Amber | A general purpose molecular mechanics/dynamics suite |
| CP2K | Atomistic and molecular simulations |
| Gaussian 09 | Molecular Dynamics simulation package. |
| Gaussian16 | Performs semi-empirical and ab-initio molecular orbital calculations |
| Gaussian16 Linda (multinode) | Multi-node version of Gaussian |
| GROMACS | Molecular Dynamics simulation package. |
| LAMMPS | Classical molecular dynamics code. |
| Molpro | Ab initio quantum chemistry |
| NAMD | Parallel molecular dynamics for biomolecular systems |
| NBO | Natural Bond Orbital program (Electron analysis) |
| ONETEP | Linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
| OpenMolcas | Quantum chemistry software package using a multiconfigurational approach to the electronic structure. |
| ORCA | Ab initio, DFT and semiempirical SCF-MO package for quantum chemistry |
| TURBOMOLE | Quantum chemistry – electronic structure calculations |
| VASP | The Vienna Ab initio Simulation Package |
| VMD | Molecular Graphics Visualisation Tool |
Computer Aided Engineering (FEA and CFD)
Compilers for software development
Data-file reader/writer libraries and tools
No apps documented in this category yet. Run module avail to check if anything has been installed in this category.
Misc software development libraries
No apps documented in this category yet. Run module avail to check if anything has been installed in this category.
Earth Sciences
| PACKAGE | NOTES |
|---|
| WPS | WRF Prepocessing System |
| WRF | Weather Research and Forecasting |
Scripting languages
| PACKAGE | NOTES |
|---|
| Julia | Power mathematical programming and scripting language with native parallel capability |
Low-level utility libraries
No apps documented in this category yet. Run module avail to check if anything has been installed in this category.
Mathematics, Data Structure and Meshing libraries
| PACKAGE | NOTES |
|---|
| MATLAB | Numerical computation, visualization and programming |
Message Passing Interface parallel software library and tools
Low-level maths routines
No apps documented in this category yet. Run module avail to check if anything has been installed in this category.
Physics
| PACKAGE | NOTES |
|---|
| Serpent | Monte-carlo Nuclear reactor physics |
Very low-level utility libraries and apps
Compiler + Maths libs + MPI bundles for convenience
Low-level utility libraries and apps
Visualization and graphics libraries and apps
| PACKAGE | NOTES |
|---|
| VMD | Molecular Graphics Visualisation Tool |
| XMGrace | 2D interactive plotting tool |
Custom Applications
These applications (which also appear in the categories above) have been installed manually by the RI Team. They may have restricted licenses that only users from specific groups, departments or faculties may access. Please check each application’s page for details.
| PACKAGE | NOTES |
|---|
| Abaqus | Finite Element Analysis package |
| FEAT-WMT | Finite Element Weld Modelling Tool. |
| Fluent | A computational fluid dynamics package |
| Gaussian 09 | Molecular Dynamics simulation package. |
| NAMD | Parallel molecular dynamics for biomolecular systems |
| NBO | Natural Bond Orbital program (Electron analysis) |
