Singularity container definitions for compiling/testing LAMMPS
The *.def files in this folder can be used to build container images for 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.
cd some/work/directory
git clone --depth 500 git://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