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| .. | ||
| README.md | ||
| centos7.def | ||
| centos8.def | ||
| fedora35_mingw.def | ||
| fedora36_mingw.def | ||
| rocky8.def | ||
| ubuntu16.04.def | ||
| ubuntu18.04.def | ||
| ubuntu18.04_amd_rocm.def | ||
| ubuntu18.04_gpu.def | ||
| ubuntu18.04_intel_opencl.def | ||
| ubuntu18.04_nvidia.def | ||
| ubuntu20.04.def | ||
| ubuntu20.04_amd_rocm.def | ||
| ubuntu20.04_gpu.def | ||
| ubuntu20.04_intel_opencl.def | ||
| ubuntu20.04_nvidia.def | ||
| ubuntu20.04_oneapi.def | ||
| ubuntu22.04.def | ||
README.md
Apptainer (aka Singularity) container definitions for compiling/testing LAMMPS
The *.def files in this folder can be used to build container images for Apptainer (previously called Singularity), suitable for compiling and testing LAMMPS on a variety of OS variants with support for most standard packages and - for some of them - also building/spellchecking the manual in all supported formats. This allows to test and debug LAMMPS code on different OS variants without doing a full installation on your development workstation, e.g. when bugs are reported that can only be reproduced on a specific OS or with specific (mostly older) versions of tools, compilers, or libraries.
Here is a workflow for testing a compilation of LAMMPS with a locally
built CentOS 7.x Singularity container. For Apptainer replace the
singularity command with apptainer.
cd some/work/directory
git clone --depth 500 https://github.com/lammps/lammps.git lammps
mkdir build-centos7
cd build-centos7
sudo singularity build centos7.sif ../tools/singularity/centos7.def
singularity exec centos7.sif bash --login
cmake -C ../cmake/presets/most.cmake ../cmake
make