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Axel Kohlmeyer e4bbfc992b Singularity definition files for compiling LAMMPS		2019-10-15 16:22:08 +02:00
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README.md	Singularity definition files for compiling LAMMPS	2019-10-15 16:22:08 +02:00
centos7.def	Singularity definition files for compiling LAMMPS	2019-10-15 16:22:08 +02:00
ubuntu18.04.def	Singularity definition files for compiling LAMMPS	2019-10-15 16:22:08 +02:00

README.md

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 building/spellchecking the manual. This allows to test and debug LAMMPS code on different OS variants than what is locally installed 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 CentOS 7.x 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 shell centos7.sif
cmake ../cmake -C ../cmake/presets/most.cmake -DCMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11"
make

Currently available:
centos7.def	CentOS 7.x with EPEL enabled
ubuntu18.04.def	Ubuntu 18.04LTS with default MPI == OpenMPI