History

Axel Kohlmeyer 362fe700a5 remove static libraries for cross-compiler. not used with .dll version.		2020-10-09 13:26:52 -04:00
..
README.md	small doc update for singularity	2020-09-26 22:30:05 -04:00
centos7.def	add missing pkg-config file for readline	2020-10-03 22:35:58 -04:00
centos8.def	add missing pkg-config file for readline	2020-10-03 22:35:58 -04:00
fedora32_mingw.def	remove static libraries for cross-compiler. not used with .dll version.	2020-10-09 13:26:52 -04:00
ubuntu16.04.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu18.04.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu18.04_amd_rocm.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu18.04_gpu.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu18.04_intel_opencl.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu18.04_nvidia.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu20.04.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu20.04_amd_rocm.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu20.04_gpu.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu20.04_intel_opencl.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00
ubuntu20.04_nvidia.def	include readline support to be ready for LAMMPS-Shell	2020-10-03 22:05:52 -04:00

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 - 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.

Ready-to-use container images built from some 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 exec centos7.sif bash --login
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 exec lammps_development_ubuntu18.04.sif bash --login
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
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