forked from lijiext/lammps
Merge remote-tracking branch 'github/master' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
commit
96a3ede4f4
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@ -9,6 +9,7 @@
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*.d
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*.x
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*.exe
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*.sif
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*.dll
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*.pyc
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__pycache__
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@ -1,18 +1,20 @@
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# Singularity container definitions for compiling/testing LAMMPS
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The *.def files in this folder can be used to build container images
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for [Singularity](https://sylabs.io) suitable for compiling and testing
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LAMMPS on a variety of OS variants with support for most standard packages
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and building/spellchecking the manual. This allows to test and debug
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LAMMPS code on different OS variants than what is locally installed on
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your development workstation, e.g. when bugs are reported that can only
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be reproduced on a specific OS or with specific (mostly older) versions
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of tools, compilers, or libraries.
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for [Singularity](https://sylabs.io), suitable for compiling and testing
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LAMMPS on a variety of OS variants with support for most standard
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packages and - for some of them - also building/spellchecking the manual
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in all supported formats. This allows to test and debug LAMMPS code on
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different OS variants than what is locally installed on your development
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workstation, e.g. when bugs are reported that can only be reproduced on
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a specific OS or with specific (mostly older) versions of tools,
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compilers, or libraries.
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Ready-to-use container images built from these definition files are
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occasionally uploaded to the container library at sylabs.io. They
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can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development#
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and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A
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and will be signed with a GPG key that has the fingerprint:
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EEA103764C6C633EDC8AC428D9B44E93BF0C375A
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Here is a workflow for testing a compilation of LAMMPS with a locally
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built CentOS 7.x singularity container.
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@ -24,7 +26,7 @@ mkdir build-centos7
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cd build-centos7
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sudo singularity build centos7.sif ../tools/singularity/centos7.def
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singularity shell centos7.sif
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cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake
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cmake -C ../cmake/presets/most.cmake ../cmake
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make
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```
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@ -42,9 +44,13 @@ cmake -C ../cmake/presets/most.cmake ../cmake
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make
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```
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| Currently available: | |
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| --- | --- |
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| centos7.def | CentOS 7.x with EPEL enabled |
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| centos8.def | CentOS 8.x with EPEL enabled |
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| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI |
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| ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |
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| Currently available: | Description |
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| ------------------------------ | ---------------------------------------------- |
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| centos7.def | CentOS 7.x with EPEL enabled |
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| centos8.def | CentOS 8.x with EPEL enabled |
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| fedora30_mingw.def | Fedora 30 with MinGW cross-compiler toolchain |
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| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI |
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| ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |
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| ubuntu18.04_amd_nvidia.def | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit |
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| ubuntu18.04_amd_rocm.def | Ubuntu 18.04LTS with AMD ROCm toolkit |
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| ubuntu18.04_intel_opencl.def | Ubuntu 18.04LTS with Intel OpenCL runtime |
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@ -0,0 +1,10 @@
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BootStrap: docker
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From: fedora:30
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%post
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dnf -y update
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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
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%labels
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Author akohlmey
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@ -2,8 +2,56 @@ BootStrap: docker
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From: ubuntu:18.04
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%post
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apt-get update -y
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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
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export DEBIAN_FRONTEND=noninteractive
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apt-get update
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apt-get upgrade --no-install-recommends -y
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apt-get install --no-install-recommends -y \
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bc \
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build-essential \
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ccache \
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clang \
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cmake \
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cmake-curses-gui \
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curl \
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doxygen \
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enchant \
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g++ \
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gcc \
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gfortran \
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git \
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hdf5-tools \
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libblas-dev \
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libeigen3-dev \
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libenchant-dev \
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libfftw3-dev \
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libgsl-dev \
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libhdf5-serial-dev \
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libjpeg-dev \
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liblapack-dev \
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libopenblas-dev \
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libpng-dev \
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libproj-dev \
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libvtk6-dev \
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make \
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mpi-default-bin \
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mpi-default-dev \
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ninja-build \
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python-dev \
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python-pip \
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python-pygments \
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python-virtualenv \
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python3-dev \
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python3-pip \
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python3-pkg-resources \
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python3-setuptools \
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python3-virtualenv \
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rsync \
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ssh \
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vim-nox \
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virtualenv \
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voro++-dev \
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wget \
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xxd
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%labels
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Author akohlmey
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Author akohlmey, rbberger
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|
|
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@ -0,0 +1,72 @@
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BootStrap: docker
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From: rocm/dev-ubuntu-18.04
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%environment
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export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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%post
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export DEBIAN_FRONTEND=noninteractive
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apt-get update
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apt-get upgrade --no-install-recommends -y
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apt-get install --no-install-recommends -y software-properties-common
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apt-get install --no-install-recommends -y \
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bc \
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build-essential \
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ccache \
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clang \
|
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cmake \
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cmake-curses-gui \
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curl \
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doxygen \
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enchant \
|
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g++ \
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gcc \
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gfortran \
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git \
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hdf5-tools \
|
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libblas-dev \
|
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libeigen3-dev \
|
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libenchant-dev \
|
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libfftw3-dev \
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libgsl-dev \
|
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libhdf5-serial-dev \
|
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libjpeg-dev \
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liblapack-dev \
|
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libopenblas-dev \
|
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libnuma-dev \
|
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libpng-dev \
|
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libproj-dev \
|
||||
libvtk6-dev \
|
||||
make \
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mpi-default-bin \
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||||
mpi-default-dev \
|
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ninja-build \
|
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python-dev \
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python-pip \
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python-pygments \
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python-virtualenv \
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python3-dev \
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python3-pip \
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python3-pkg-resources \
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python3-setuptools \
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python3-virtualenv \
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rocm-libs \
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rsync \
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ssh \
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vim-nox \
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virtualenv \
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voro++-dev \
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wget \
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xxd
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export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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git clone https://github.com/ROCmSoftwarePlatform/hipCUB.git
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mkdir hipCUB/build
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cd hipCUB/build
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CXX=hcc cmake -D BUILD_TEST=off ..
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make -j4
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make package
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make install
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||||
%labels
|
||||
Author rbberger
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||||
|
|
@ -0,0 +1,65 @@
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BootStrap: docker
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From: ubuntu:18.04
|
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|
||||
%post
|
||||
export DEBIAN_FRONTEND=noninteractive
|
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apt-get update
|
||||
apt-get upgrade --no-install-recommends -y
|
||||
apt-get install --no-install-recommends -y software-properties-common
|
||||
apt-get install --no-install-recommends -y \
|
||||
bc \
|
||||
build-essential \
|
||||
ccache \
|
||||
clang \
|
||||
clinfo \
|
||||
cmake \
|
||||
cmake-curses-gui \
|
||||
curl \
|
||||
doxygen \
|
||||
enchant \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
git \
|
||||
hdf5-tools \
|
||||
libblas-dev \
|
||||
libeigen3-dev \
|
||||
libenchant-dev \
|
||||
libfftw3-dev \
|
||||
libgsl-dev \
|
||||
libhdf5-serial-dev \
|
||||
libjpeg-dev \
|
||||
liblapack-dev \
|
||||
libopenblas-dev \
|
||||
libpng-dev \
|
||||
libproj-dev \
|
||||
libvtk6-dev \
|
||||
make \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
ocl-icd-libopencl1 \
|
||||
ocl-icd-opencl-dev \
|
||||
python-dev \
|
||||
python-pip \
|
||||
python-pygments \
|
||||
python-virtualenv \
|
||||
python3-dev \
|
||||
python3-pip \
|
||||
python3-pkg-resources \
|
||||
python3-setuptools \
|
||||
python3-virtualenv \
|
||||
rsync \
|
||||
ssh \
|
||||
vim-nox \
|
||||
virtualenv \
|
||||
voro++-dev \
|
||||
wget \
|
||||
xxd
|
||||
|
||||
add-apt-repository ppa:intel-opencl/intel-opencl
|
||||
apt-get update
|
||||
apt-get install -y intel-opencl-icd
|
||||
|
||||
%labels
|
||||
Author rbberger
|
||||
|
|
@ -0,0 +1,64 @@
|
|||
BootStrap: docker
|
||||
From: nvidia/cuda:10.2-devel-ubuntu18.04
|
||||
|
||||
%post
|
||||
export DEBIAN_FRONTEND=noninteractive
|
||||
apt-get update
|
||||
apt-get upgrade --no-install-recommends -y
|
||||
apt-get install --no-install-recommends -y software-properties-common
|
||||
apt-get install --no-install-recommends -y \
|
||||
bc \
|
||||
build-essential \
|
||||
ccache \
|
||||
clang \
|
||||
clinfo \
|
||||
cmake \
|
||||
cmake-curses-gui \
|
||||
curl \
|
||||
doxygen \
|
||||
enchant \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
git \
|
||||
hdf5-tools \
|
||||
libblas-dev \
|
||||
libeigen3-dev \
|
||||
libenchant-dev \
|
||||
libfftw3-dev \
|
||||
libgsl-dev \
|
||||
libhdf5-serial-dev \
|
||||
libjpeg-dev \
|
||||
liblapack-dev \
|
||||
libopenblas-dev \
|
||||
libpng-dev \
|
||||
libproj-dev \
|
||||
libvtk6-dev \
|
||||
make \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
ocl-icd-libopencl1 \
|
||||
ocl-icd-opencl-dev \
|
||||
python-dev \
|
||||
python-pip \
|
||||
python-pygments \
|
||||
python-virtualenv \
|
||||
python3-dev \
|
||||
python3-pip \
|
||||
python3-pkg-resources \
|
||||
python3-setuptools \
|
||||
python3-virtualenv \
|
||||
rsync \
|
||||
ssh \
|
||||
vim-nox \
|
||||
virtualenv \
|
||||
voro++-dev \
|
||||
wget \
|
||||
xxd
|
||||
|
||||
mkdir -p /etc/OpenCL/vendors
|
||||
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
|
||||
|
||||
%labels
|
||||
Author rbberger
|
||||
Loading…
Reference in New Issue