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Resources software - Physics
| Name | Version | Description | Topic | Availability | Target user |
|---|---|---|---|---|---|
| ABINIT | 8.10.2 |
A Density Functional Theory (DFT) package, using pseudopotentials and a planewave basis. |
Chemistry, Physics | MARCONI | all |
| Adf | 2018.105 (MARCONI) 2019.104 (G100) |
Amsterdam Density Functional: DFT calculations |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| ADMesh | 0.98.2 |
CLI and C library for processing triangulated solid meshes |
Physics | MARCONI | all |
| Amber | 16 (MARCONI), 22 (M100), 2020 (G100) |
Molecular Dynamics on Biomolecules |
Chemistry, Life Science, Physics | GALILEO100, MARCONI, MARCONI100 | academic |
| BLAS | 3.8.0 |
Basic Linear Algebra Subprograms |
Maths Libraries, Physics | MARCONI, MARCONI100 | academic |
| Chimera | 1.12 (MARCONI) 1.15 (G100) |
UCSF Chimera is a highly extensible program for interactive visualization and analysis of molecular structures |
Bioinformatics, Chemistry, Physics, Visualisation | GALILEO100, MARCONI | all |
| CP2K | 6.1 (MARCONI) 9.1(M100) 9.1 (G100) |
Atomistic and molecular simulations of solid state, liquid, molecular and biological systems |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | all |
| CPMD | 4.3 (G100, M100, MARCONI) |
Plane wave and pseudopotential implementation of Density Functional Theory |
Chemistry, Life Science, Physics | GALILEO100, MARCONI, MARCONI100 | all |
| Crystal14 | 1.0.4 |
Crystal14 is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted |
Physics | MARCONI | restricted |
| CRYSTAL17 | 1.0.1 (MARCONI) 1.0.2 (G100) |
Solid state chemistry and physics |
Chemistry, Physics | GALILEO100, MARCONI | restricted |
| DeePMD | 2.0 (M100) 2018 (MARCONI) |
DeePMD-kit, a package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform molecular dynamics. |
Chemistry, Deep Learning, Life Science, Physics | MARCONI100 | all |
| Dirac | 21.1 |
The DIRAC program computes molecular properties using relativistic quantum chemical methods. |
Chemistry, Physics | GALILEO100 | all |
| DL_POLY | 4.08 |
General purpose classical molecular dynamics (MD) simulation software |
Chemistry, Life Science, Physics | MARCONI | academic |
| ELPA | 2017.11.001 (MARCONI), 2020.11.001(M100), 2021.05 (G100) |
Eigenvalue SoLvers for Petaflop-Applications (ELPA) |
Chemistry, Physics, Production Environment | GALILEO100, MARCONI, MARCONI100 | all |
| GROMACS | 2020.6 (MARCONI), 2022 (M100), 2021.3 (G100) |
GROningen Machine for Chemical Simulations - Molecular Dynamics on Parallel Computers |
Chemistry, Life Science, Physics | GALILEO100, MARCONI, MARCONI100 | all |
| IDL | 8.5 (G100, MARCONI) |
Interactive Data language |
Astronomy, Physics | GALILEO100, MARCONI | restricted |
| LAMMPS | 23jun2022 (G100) 29sep2021 (M100) 12dec2018 (MARCONI) |
Molecular Dynamics Simulator (classical dynamics) |
Chemistry, Life Science, Physics | GALILEO100, MARCONI, MARCONI100 | academic |
| Libgridxc | 0.9.6 |
A library based on SiestaXC |
Chemistry, Physics | MARCONI100 | all |
| Libpsml | 1.1.8 |
A library to handle PSML, the pseudopotential markup language |
Chemistry, Physics | MARCONI100 | all |
| METIS | 5.1.0 |
METIS is a software package for graph partitioning that implements various multilevel algorithms |
Physics | GALILEO100 | all |
| MOLCAS | 8.2 (MARCONI), 8.4 (G100) |
Quantum Chemistry Program |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| Molpro | 2010.1(MARCONI), 2021.2.1 (G100) |
Quantum Chemistry Package. Ab-initio molecular electronic stucture with full electron-correlation |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| Ncview | 2.1.7 (M100) 2.1.8 (G100) |
Ncview is a X Windows visual browser for netCDF data format files. |
Physics, Visualisation | GALILEO100, MARCONI100 | all |
| OpenFOAM | 9.0 (G100) 8.0 (MARCONI) |
Open Field Operation and Manipulation: CFD Toolbox |
Engineering, Physics | GALILEO100, MARCONI | all |
| ORCA | 5.0.3 (G100) 4.2.1(Marconi) |
Ab initio quantum chemistry program package |
Chemistry, Engineering, Physics | GALILEO100 | all |
| Parafoam | 5.8.1--spectrum_mpi--10.3.1--binary |
Paraview readers for OpenFOAM (ESI) |
Physics, Visualisation | MARCONI100 | all |
| PLUMED | 2.5.0 (MARCONI), 2.8.0 (M100), 2.7.2 (G100) |
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. |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | all |
| QE | 6.8 (MARCONI), 7.1 (M100), 7.1 (G100) |
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials. |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | all |
| Qiskit | 0.23.2 |
Qiskit is an open-source SDK for working with quantum computers at the level of circuits, algorithms, and application modules. |
Physics, Quantum Computing | MARCONI100 | all |
| Qsimcirq | 0.7.1 |
Quantum circuit simulators qsim and qsimh. These simulators were used for cross entropy benchmarking in 1. |
Physics, Quantum Computing | MARCONI100 | all |
| Qutip | 4.5.0 |
QuTiP is open-source software for simulating the dynamics of open quantum systems. |
Physics, Quantum Computing | MARCONI100 | all |
| SIESTA | 4.1-b4(MARCONI, M100), rel-max (M100), 4.1.5 (G100) |
Electronic structure calculations and ab-initio molecular dynamics of molecules and solid |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | academic |
| Stata | 14 |
Stata is a complete, integrated software package that provides data manipulation, visualization, statistics, and automated reporting. |
Physics | MARCONI | restricted |
| VASP | 5.4.4, 6.3.2 (MARCONI, M100, G100) |
Vienna Ab initio Simulation Package: atomic scale materials modelling |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | restricted |
| Wannier90 | 3.0.0(Marconi) 3.1.0(G100) |
Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. |
Physics | GALILEO100, MARCONI | all |
| Xmvb | 3.0 |
Xiamen Valence Bond (XMVB) is a valence bond (VB) theory based quantum chemistry program for performing electronic structure calculations |
Chemistry, Physics | GALILEO100 | academic |
| Yambo | 5.0. (G100) 5.1.1 (M100) 5.0(MARCONI) |
Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf. |
Chemistry, Physics | GALILEO100, MARCONI, MARCONI100 | all |