Merge pull request #1726 from akohlmey/singularity (4e6f83ce) · Commits · 郑智淋 / lammps

doc/src/Tools.txt

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		@@ -87,6 +87,7 @@ Miscellaneous tools :h3
		"emacs"_#emacs,
		"i-pi"_#ipi,
		"kate"_#kate,
		"singularity"_#singularity_tool,
		"vim"_#vim :tb(c=5,ea=c,a=l)

		:line
		@@ -542,6 +543,15 @@ Ivanov, at University of Iceland (ali5 at hi.is).

		:line

		singularity tool :h4,link(singularity_tool)

		The singularity sub-directory contains container definitions files
		that can be used to build container images for building and testing
		LAMMPS on specific OS variants using the "Singularity"_https://sylabs.io
		container software. Contributions for additional variants are welcome.

		:line

		vim tool :h4,link(vim)

		The files in the tools/vim directory are add-ons to the VIM editor

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		# 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.

		Here is a workflow for testing a compilation of LAMMPS with a CentOS 7.x 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
		```

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

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		BootStrap: library
		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

		%labels
		Author akohlmey

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		BootStrap: docker
		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

		%labels
		Author akohlmey