Loading tools/singularity/README.md +21 −15 Original line number Original line Diff line number Diff line # Singularity container definitions for compiling/testing LAMMPS # Singularity container definitions for compiling/testing LAMMPS The *.def files in this folder can be used to build container images The *.def files in this folder can be used to build container images for [Singularity](https://sylabs.io) suitable for compiling and testing for [Singularity](https://sylabs.io), suitable for compiling and testing LAMMPS on a variety of OS variants with support for most standard packages LAMMPS on a variety of OS variants with support for most standard and building/spellchecking the manual. This allows to test and debug packages and - for some of them - also building/spellchecking the manual LAMMPS code on different OS variants than what is locally installed on in all supported formats. This allows to test and debug LAMMPS code on your development workstation, e.g. when bugs are reported that can only different OS variants than what is locally installed on your development be reproduced on a specific OS or with specific (mostly older) versions workstation, e.g. when bugs are reported that can only be reproduced on of tools, compilers, or libraries. 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 Ready-to-use container images built from these definition files are occasionally uploaded to the container library at sylabs.io. They occasionally uploaded to the container library at sylabs.io. They can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development# can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development# and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A 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 Here is a workflow for testing a compilation of LAMMPS with a locally built CentOS 7.x singularity container. built CentOS 7.x singularity container. Loading @@ -24,7 +26,7 @@ mkdir build-centos7 cd build-centos7 cd build-centos7 sudo singularity build centos7.sif ../tools/singularity/centos7.def sudo singularity build centos7.sif ../tools/singularity/centos7.def singularity shell centos7.sif singularity shell centos7.sif cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake cmake -C ../cmake/presets/most.cmake ../cmake make make ``` ``` Loading @@ -42,9 +44,13 @@ cmake -C ../cmake/presets/most.cmake ../cmake make make ``` ``` | Currently available: | | | Currently available: | Description | | --- | --- | | ------------------------------ | ---------------------------------------------- | | centos7.def | CentOS 7.x with EPEL enabled | | centos7.def | CentOS 7.x with EPEL enabled | | centos8.def | CentOS 8.x with EPEL enabled | | centos8.def | CentOS 8.x with EPEL enabled | | fedora30_mingw.def | Fedora 30 with MinGW cross-compiler toolchain | | ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI | | ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI | | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI | | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI | | ubuntu18.04_amd_nvidia.def | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit | | ubuntu18.04_amd_rocm.def | Ubuntu 18.04LTS with AMD ROCm toolkit | | ubuntu18.04_intel_opencl.def | Ubuntu 18.04LTS with Intel OpenCL runtime | tools/singularity/fedora30_mingw.def 0 → 100644 +10 −0 Original line number Original line Diff line number Diff line BootStrap: docker From: fedora:30 %post dnf -y update dnf -y install vim-enhanced ccache gcc-c++ gdb make cmake patch which file git enchant python3-virtualenv valgrind eigen3-devel mingw64-binutils mingw32-crt mingw32-gcc mingw32-libgomp mingw64-filesystem mingw64-libjpeg-turbo mingw32-libjpeg-turbo mingw32-nsis mingw32-libpng mingw64-sqlite-static mingw64-libpng-static mingw32-pkg-config mingw64-crt mingw32-cpp mingw64-expat-static mingw64-libpng mingw32-expat mingw64-winpthreads-static mingw64-zlib-static mingw32-gcc-gfortran mingw64-gcc mingw32-binutils mingw32-expat-static mingw64-gcc-gfortran mingw64-headers mingw-filesystem-base mingw32-libjpeg-turbo-static mingw64-gcc-c++ mingw64-pkg-config mingw64-libjpeg-turbo-static mingw32-winpthreads mingw32-filesystem mingw32-zlib-static mingw64-expat mingw32-gcc-c++ mingw64-zlib mingw32-sqlite-static mingw64-cpp mingw32-libpng-static mingw-binutils-generic mingw32-eigen3 mingw64-eigen3 mingw32-winpthreads-static mingw32-zlib mingw32-headers mingw64-libgomp mingw64-winpthreads texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex texlive-latexbug texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of texlive-needspace dos2unix findutils rsync %labels Author akohlmey Loading
tools/singularity/README.md +21 −15 Original line number Original line Diff line number Diff line # Singularity container definitions for compiling/testing LAMMPS # Singularity container definitions for compiling/testing LAMMPS The *.def files in this folder can be used to build container images The *.def files in this folder can be used to build container images for [Singularity](https://sylabs.io) suitable for compiling and testing for [Singularity](https://sylabs.io), suitable for compiling and testing LAMMPS on a variety of OS variants with support for most standard packages LAMMPS on a variety of OS variants with support for most standard and building/spellchecking the manual. This allows to test and debug packages and - for some of them - also building/spellchecking the manual LAMMPS code on different OS variants than what is locally installed on in all supported formats. This allows to test and debug LAMMPS code on your development workstation, e.g. when bugs are reported that can only different OS variants than what is locally installed on your development be reproduced on a specific OS or with specific (mostly older) versions workstation, e.g. when bugs are reported that can only be reproduced on of tools, compilers, or libraries. 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 Ready-to-use container images built from these definition files are occasionally uploaded to the container library at sylabs.io. They occasionally uploaded to the container library at sylabs.io. They can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development# can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development# and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A 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 Here is a workflow for testing a compilation of LAMMPS with a locally built CentOS 7.x singularity container. built CentOS 7.x singularity container. Loading @@ -24,7 +26,7 @@ mkdir build-centos7 cd build-centos7 cd build-centos7 sudo singularity build centos7.sif ../tools/singularity/centos7.def sudo singularity build centos7.sif ../tools/singularity/centos7.def singularity shell centos7.sif singularity shell centos7.sif cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake cmake -C ../cmake/presets/most.cmake ../cmake make make ``` ``` Loading @@ -42,9 +44,13 @@ cmake -C ../cmake/presets/most.cmake ../cmake make make ``` ``` | Currently available: | | | Currently available: | Description | | --- | --- | | ------------------------------ | ---------------------------------------------- | | centos7.def | CentOS 7.x with EPEL enabled | | centos7.def | CentOS 7.x with EPEL enabled | | centos8.def | CentOS 8.x with EPEL enabled | | centos8.def | CentOS 8.x with EPEL enabled | | fedora30_mingw.def | Fedora 30 with MinGW cross-compiler toolchain | | ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI | | ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI | | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI | | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI | | ubuntu18.04_amd_nvidia.def | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit | | ubuntu18.04_amd_rocm.def | Ubuntu 18.04LTS with AMD ROCm toolkit | | ubuntu18.04_intel_opencl.def | Ubuntu 18.04LTS with Intel OpenCL runtime |
tools/singularity/fedora30_mingw.def 0 → 100644 +10 −0 Original line number Original line Diff line number Diff line BootStrap: docker From: fedora:30 %post dnf -y update dnf -y install vim-enhanced ccache gcc-c++ gdb make cmake patch which file git enchant python3-virtualenv valgrind eigen3-devel mingw64-binutils mingw32-crt mingw32-gcc mingw32-libgomp mingw64-filesystem mingw64-libjpeg-turbo mingw32-libjpeg-turbo mingw32-nsis mingw32-libpng mingw64-sqlite-static mingw64-libpng-static mingw32-pkg-config mingw64-crt mingw32-cpp mingw64-expat-static mingw64-libpng mingw32-expat mingw64-winpthreads-static mingw64-zlib-static mingw32-gcc-gfortran mingw64-gcc mingw32-binutils mingw32-expat-static mingw64-gcc-gfortran mingw64-headers mingw-filesystem-base mingw32-libjpeg-turbo-static mingw64-gcc-c++ mingw64-pkg-config mingw64-libjpeg-turbo-static mingw32-winpthreads mingw32-filesystem mingw32-zlib-static mingw64-expat mingw32-gcc-c++ mingw64-zlib mingw32-sqlite-static mingw64-cpp mingw32-libpng-static mingw-binutils-generic mingw32-eigen3 mingw64-eigen3 mingw32-winpthreads-static mingw32-zlib mingw32-headers mingw64-libgomp mingw64-winpthreads texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex texlive-latexbug texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of texlive-needspace dos2unix findutils rsync %labels Author akohlmey
