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Apply changes to remaining containers

This commit is contained in:
Richard Berger 2020-09-04 14:43:03 -04:00
parent f6abdf97c4
commit da0e60c173
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GPG Key ID: A9E83994E0BA0CAB
3 changed files with 189 additions and 12 deletions
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67
tools/singularity/ubuntu18.04_intel_opencl.def
View File

@ -4,8 +4,10 @@ From: ubuntu:18.04
%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
add-apt-repository ppa:openkim/latest
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc \
build-essential \
@ -38,6 +40,8 @@ From: ubuntu:18.04
libpng-dev \
libproj-dev \
libvtk6-dev \
libyaml-dev \
libzstd-dev \
make \
mpi-default-bin \
mpi-default-dev \
@ -61,14 +65,62 @@ From: ubuntu:18.04
wget \
xxd \
valgrind \
gdb
gdb \
zstd \
libkim-api-dev \
openkim-models
###########################################################################
# Intel OpenCL
###########################################################################
add-apt-repository ppa:intel-opencl/intel-opencl
apt-get update
apt-get install -y intel-opencl-icd
# clean cache
rm -rf /var/lib/apt/lists/*
###########################################################################
# KIM-API
###########################################################################
# workaround for installing files in /usr/share/doc inside of a container
sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
apt-get install -y libkim-api-doc
sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
# install KIM models
KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
###########################################################################
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.6.1
mkdir plumed
cd plumed
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
tar -xzf plumed.tar.gz
cd plumed-${PLUMED_PKG_VERSION}
./configure --disable-doc --prefix=/usr
make
make install
cd ../../
rm -rvf plumed
###########################################################################
# Customizations
###########################################################################
# set custom prompt indicating the container name
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
@ -79,6 +131,13 @@ EOF
chmod 755 $CUSTOM_PROMPT_ENV
###########################################################################
# Cleanup
###########################################################################
# clean cache
rm -rf /var/lib/apt/lists/*
%environment
LC_ALL=C
export LC_ALL

66
tools/singularity/ubuntu18.04_nvidia.def
View File

@ -4,8 +4,10 @@ From: nvidia/cuda:11.0-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
add-apt-repository ppa:openkim/latest
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc \
build-essential \
@ -38,6 +40,8 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04
libpng-dev \
libproj-dev \
libvtk6-dev \
libyaml-dev \
libzstd-dev \
make \
mpi-default-bin \
mpi-default-dev \
@ -61,13 +65,61 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04
wget \
xxd \
valgrind \
gdb
gdb \
zstd \
libkim-api-dev \
openkim-models
###########################################################################
# NVIDIA OpenCL
###########################################################################
mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
# clean cache
rm -rf /var/lib/apt/lists/*
###########################################################################
# KIM-API
###########################################################################
# workaround for installing files in /usr/share/doc inside of a container
sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
apt-get install -y libkim-api-doc
sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
# install KIM models
KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
###########################################################################
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.6.1
mkdir plumed
cd plumed
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
tar -xzf plumed.tar.gz
cd plumed-${PLUMED_PKG_VERSION}
./configure --disable-doc --prefix=/usr
make
make install
cd ../../
rm -rvf plumed
###########################################################################
# Customizations
###########################################################################
# set custom prompt indicating the container name
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
@ -78,6 +130,12 @@ EOF
chmod 755 $CUSTOM_PROMPT_ENV
###########################################################################
# Cleanup
###########################################################################
# clean cache
rm -rf /var/lib/apt/lists/*
%environment
LC_ALL=C
export LC_ALL

68
tools/singularity/ubuntu20.04_nvidia.def
View File

@ -4,8 +4,10 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04
%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
add-apt-repository ppa:openkim/latest
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc \
build-essential \
@ -38,6 +40,8 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04
libpng-dev \
libproj-dev \
libvtk6-dev \
libyaml-dev \
libzstd-dev \
make \
mpi-default-bin \
mpi-default-dev \
@ -57,13 +61,63 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04
wget \
xxd \
valgrind \
gdb
gdb \
zstd \
libkim-api-dev \
openkim-models
###########################################################################
# NVIDIA OpenCL
###########################################################################
mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
# clean cache
rm -rf /var/lib/apt/lists/*
###########################################################################
# KIM-API
###########################################################################
# workaround for installing files in /usr/share/doc inside of a container
sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
apt-get install -y libkim-api-doc
sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
# install KIM models
KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
###########################################################################
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.6.1
mkdir plumed
cd plumed
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
tar -xzf plumed.tar.gz
cd plumed-${PLUMED_PKG_VERSION}
./configure --disable-doc --prefix=/usr
make
make install
cd ../../
rm -rvf plumed
###########################################################################
# Customizations
###########################################################################
# set custom prompt indicating the container name
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
@ -74,6 +128,12 @@ EOF
chmod 755 $CUSTOM_PROMPT_ENV
###########################################################################
# Cleanup
###########################################################################
# clean cache
rm -rf /var/lib/apt/lists/*
%environment
LC_ALL=C
export LC_ALL