# 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 - 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 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 a GPG key that has the 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 ../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:           | Description                                    |
| ------------------------------ | ---------------------------------------------- |
| centos7.def                    | CentOS 7.x with EPEL enabled, no LaTeX         |
| centos8.def                    | CentOS 8.x with EPEL enabled                   |
| fedora32_mingw.def             | Fedora 32 with MinGW cross-compiler toolchain  |
| ubuntu16.04.def                | Ubuntu 16.04LTS with MPI == OpenMPI, no LaTeX  |
| ubuntu18.04.def                | Ubuntu 18.04LTS with MPI == OpenMPI            |
| ubuntu18.04_amd_rocm.def       | Ubuntu 18.04LTS with AMD ROCm toolkit          |
| ubuntu18.04_gpu.def            | Ubuntu 18.04LTS with -"- plus Nvidia CUDA 11.0 |
| ubuntu18.04_nvidia.def         | Ubuntu 18.04LTS with Nvidia CUDA 11.0 toolkit  |
| ubuntu18.04_intel_opencl.def   | Ubuntu 18.04LTS with Intel OpenCL runtime      |
| ubuntu20.04.def                | Ubuntu 20.04LTS with MPI == OpenMPI            |
| ubuntu20.04_amd_rocm.def       | Ubuntu 20.04LTS with AMD ROCm toolkit          |
| ubuntu20.04_gpu.def            | Ubuntu 20.04LTS with -"- plus Nvidia CUDA 11.0 |
| ubuntu20.04_nvidia.def         | Ubuntu 20.04LTS with Nvidia CUDA 11.0 toolkit  |
| ubuntu20.04_intel_opencl.def   | Ubuntu 20.04LTS with Intel OpenCL runtime      |
| ------------------------------ | ---------------------------------------------- |