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Merge pull request #1738 from akohlmey/singularity-update 

Update singularity definition files in tools folder
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Axel Kohlmeyer 2019-10-23 00:19:52 +02:00 committed by GitHub
parent 4e6f83ced2 648799ef5e
commit 634c0537a1
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5 changed files with 47 additions and 3 deletions
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24
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 |

2
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

13
tools/singularity/centos8.def Normal file
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@ -0,0 +1,13 @@
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

9
tools/singularity/ubuntu16.04.def Normal file
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@ -0,0 +1,9 @@
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

2
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