Title here
Summary here
CONTAINERISED CODES
In this section, you will be able to download Apptainer images for codes available on this website. For scientific computing as well as data visualisation
But to begin with, if you haven’t gone through this step yet and if you’re not familiar with using Apptainer, follow the links below to learn how to install Apptainer and interact with images.
In the summer of 2023, the materials community was surveyed via LimeSurvey to identify working habits. Among other things, this highlighted a number of codes used for both computation and visualisation (see below). Currently, almost $40\%$ of the codes cited by the community are containerised and/or packaged, covering all physical scales.
USEFUL LINKS
Install Apptainer
Take advantage of our tutorial
Containers images
Learn to use them
AVAILABLE CODES
| Scientific Computing | Visualisation |
|---|---|
| LAMMPS | Ovito |
| Quantum ESPRESSO | ParaView |
| Abinit | VESTA |
| Z-set | VMD |
| FreeFEM | XCrySDen |
| OpenCalphad | |
| Neper | |
| PLUMED | |
| Gmsh | |
| Zeo++ | |
| RASPA2 | |
| OpenDiS | |
| Wannier90 | |
| NWChem | |
| FEniCS | |
| CP2K | |
| n2p2 | |
| DFTB+ |
Shortcut: choose your code and retrieve it with Apptainer
apptainer pull lammps.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/lammps.sif:latestapptainer pull quantum-espresso.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/quantum-espresso.sif:latestapptainer pull abinit.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/abinit.sif:latestapptainer pull z-set.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/z-set.sif:latestapptainer pull freefemplusplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/freefemplusplus.sif:latestapptainer pull opencalphad.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/opencalphad.sif:latestapptainer pull neper.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/neper.sif:latestapptainer pull plumed.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/plumed.sif:latestapptainer pull gmsh.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/gmsh.sif:latestapptainer pull zeoplusplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/zeoplusplus.sif:latestapptainer pull raspa2.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/raspa2.sif:latestapptainer pull opendis.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/opendis-from-guix.sif:latestapptainer pull wannnier90.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/wannier90-from-guix.sif:latestapptainer pull nwchem.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/nwchem.sif:latestapptainer pull fenics.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/fenics-from-guix.sif:latestapptainer pull cp2k.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/cp2k-from-guix.sif:latestapptainer pull n2p2.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/n2p2-from-guix.sif:latestapptainer pull dftbplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/dftbplus.sif:latestapptainer pull ovito.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/ovito.sif:latestapptainer pull paraview.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/paraview.sif:latestapptainer pull vesta.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/vesta.sif:latestapptainer pull vmd.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/vmd.sif:latestapptainer pull xcrysden.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/xcrysden.sif:latestapptainer pull lammps.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/lammps.sif:latestapptainer pull quantum-espresso.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/quantum-espresso.sif:latestapptainer pull abinit.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/abinit.sif:latestapptainer pull z-set.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/z-set.sif:latestapptainer pull freefemplusplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/freefemplusplus.sif:latestapptainer pull opencalphad.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/opencalphad.sif:latestapptainer pull neper.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/neper.sif:latestapptainer pull plumed.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/plumed.sif:latestapptainer pull gmsh.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/gmsh.sif:latestapptainer pull zeoplusplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/zeoplusplus.sif:latestapptainer pull raspa2.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/raspa2.sif:latestapptainer pull opendis.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/opendis-from-guix.sif:latestapptainer pull wannnier90.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/wannier90-from-guix.sif:latestapptainer pull nwchem.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/nwchem.sif:latestapptainer pull fenics.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/fenics-from-guix.sif:latestapptainer pull cp2k.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/cp2k-from-guix.sif:latestapptainer pull n2p2.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/n2p2-from-guix.sif:latestapptainer pull dftbplus.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/dftbplus.sif:latestapptainer pull ovito.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/ovito.sif:latestapptainer pull paraview.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/paraview.sif:latestapptainer pull vesta.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/vesta.sif:latestapptainer pull vmd.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/vmd.sif:latestapptainer pull xcrysden.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/xcrysden.sif:latest