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Fix missing OpenKIM models for testing due to KIM-API packaging

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This commit is contained in:
Richard Berger
2020-09-04 11:47:38 -04:00
parent 64d3be27a6
commit 598819229b
1 changed files with 50 additions and 16 deletions
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66
tools/singularity/ubuntu18.04.def
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@ -75,23 +75,50 @@ From: ubuntu:18.04
libkim-api-dev \
openkim-models
# clean cache
rm -rf /var/lib/apt/lists/*
# manually install Plumed
mkdir plumed
cd plumed
version=2.6.1
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
tar -xzf plumed.tar.gz
cd plumed-${version}
./configure --disable-doc --prefix=/usr
make
make install
# fix up installation for CentOS and Fedora
# mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/
cd ../../
rm -rvf plumed
###########################################################################
# 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 -j 8
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
@ -101,6 +128,13 @@ PS1="[ubuntu18.04:\u@\h] \W> "
EOF
chmod 755 $CUSTOM_PROMPT_ENV
###########################################################################
# Cleanup
###########################################################################
# clean cache
rm -rf /var/lib/apt/lists/*
%environment
LC_ALL=C
export LC_ALL