Merge pull request #1738 from akohlmey/singularity-update (634c0537) · Commits · 郑智淋 / lammps

tools/singularity/README.md

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		@@ -9,7 +9,13 @@ 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.
		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
		@@ -22,7 +28,23 @@ cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c+
		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 \|

tools/singularity/centos7.def

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		@@ -4,7 +4,7 @@ From: centos:7
		%post
		yum -y install epel-release
		yum -y update
		yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
		yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 ninja-build patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant

		%labels
		Author akohlmey

tools/singularity/centos8.def

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		BootStrap: docker
		From: centos:8

		%post
		dnf -y install epel-release dnf-utils
		dnf config-manager --set-enabled PowerTools
		dnf -y update
		dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas ninja-build eigen3-devel

		#No match for argument: valgrind-openmpi

		%labels
		Author akohlmey

tools/singularity/ubuntu16.04.def

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		BootStrap: docker
		From: ubuntu:16.04

		%post
		apt-get update -y
		env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox

		%labels
		Author akohlmey

tools/singularity/ubuntu18.04.def

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		@@ -3,7 +3,7 @@ From: ubuntu:18.04

		%post
		apt-get update -y
		env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake git gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox ccache voro++-dev
		env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox voro++-dev

		%labels
		Author akohlmey

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