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config.ini
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[common]
module_path = /lustre/share/singularity/modules
[lammps]
url = sjtuhpc/hpc-app-container
tag = [ "lammps-intel-2020", "lammps-gpu-2020", "lammps-gnu-2020" ]
path = lammps
name = [ "2020-cpu", "2020-dgx", "2020-gnu" ]
enable = [ "default", "enable", "disable" ]
[lammps-ngc]
url = nvcr.io/hpc/lammps
tag = [ "15Jun2020" ]
path = lammps
name = [ "2020-dgx-kokkos" ]
enable = [ "enable" ]
[gromacs]
url = sjtuhpc/hpc-app-container
tag = [ "gromacs-gpu-2020", "gromacs-intel-2020", "gromacs-double-2020", "gromacs-gpu-2019"]
path = gromacs
name = [ "2020-dgx-mpi", "2020-cpu", "2020-cpu-double", "2019-dgx-mpi" ]
enable = [ "enable", "enable", "enable", "enable"]
[gromacs-ngc]
url = nvcr.io/hpc/gromacs
tag = [ "2020.2" ]
path = gromacs
name = [ "2020-dgx" ]
enable = [ "default" ]
[relion-ngc]
url = nvcr.io/hpc/relion
tag = [ "3.0.8" ]
path = relion
name = [ "3.0.8-ngc" ]
enable = [ "disable" ]
[relion]
url = sjtuhpc/hpc-app-container
tag = [ "relion-3.0.8" ]
path = relion
name = [ "3.0.8" ]
enable = [ "default" ]
[openfoam]
url = sjtuhpc/hpc-app-container
tag = [ "openfoam-v6", "openfoam-v8", "openfoam-gpu-dev" ]
path = openfoam
name = [ "6", "8", "gpu-dev" ]
enable = [ "enable", "default", "enable" ]
[espresso]
url = sjtuhpc/hpc-app-container
tag = [ "espresso-intel-6.6" ]
path = quantum-espresso
name = [ "6.6" ]
enable = [ "default" ]
[pytorch]
url = nvcr.io/nvidia/pytorch
tag = [ "20.08-py3", "20.03-py3" ,"20.01-py3" ]
path = pytorch
name = [ "1.6.0", "1.5.0", "1.4.0" ]
enable = [ "default", "enable", "enable" ]
[tensorflow]
url = nvcr.io/nvidia/tensorflow
tag = [ "20.08-tf2-py3", "20.08-tf1-py3" ,"20.03-tf2-py3" ]
path = tensorflow
name = [ "2.2.0", "1.15.3", "2.1.0" ]
enable = [ "default", "enable", "enable" ]
[octave]
url = sjtuhpc/ood-container
tag = [ "octave" ]
path = octave
name = [ "5.2.0" ]
enable = [ "default" ]
[ovito]
url = sjtuhpc/ood-container
tag = [ "ovito" ]
path = ovito
name = [ "3.2.1" ]
enable = [ "default" ]
[scilab]
url = sjtuhpc/ood-container
tag = [ "scilab" ]
path = scilab
name = [ "6.1.0" ]
enable = [ "default" ]
[visit]
url = sjtuhpc/ood-container
tag = [ "visit" ]
path = visit
name = [ "3.1.3" ]
enable = [ "default" ]
[ncview]
url = sjtuhpc/ood-container
tag = [ "ncview" ]
path = ncview
name = [ "2.1.2" ]
enable = [ "default" ]
[rosetta]
url = local
tag = [ "/lustre/share/singularity/self-build-img/rosetta-3.12-mpi.sif" ]
path = rosetta
name = [ "3.12" ]
enable = [ "default" ]