lammps/tools/singularity/README.md

# Singularity container definitions for compiling/testing LAMMPS

The *.def files in this folder can be used to build container images
for [Singularity](https://sylabs.io) 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.

Ready-to-use container images built from these definition files are
occasionally uploaded to the container library at sylabs.io. They
can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development#
and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A

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 shell centos7.sif
cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake
make
```

And here is the equivalent workflow for testing a compilation of LAMMPS
using a pre-built Ubuntu 18.04LTS singularity container.

```
cd some/work/directory
git clone --depth 500  git://github.com/lammps/lammps.git lammps
mkdir build-ubuntu18
cd build-ubuntu18
singularity pull library://lammps/default/lammps_development:ubuntu18.04
singularity shell lammps_development_ubuntu18.04.sif
cmake -C ../cmake/presets/most.cmake ../cmake
make
```

| Currently available: |     |
| --- | --- |
| centos7.def | CentOS 7.x with EPEL enabled |
| centos8.def | CentOS 8.x with EPEL enabled |
| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI |
| ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |