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update singularity definition for ubuntu22.04LTS

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This now has the changes required to include the openkim-api package
This commit is contained in:
Axel Kohlmeyer
2022-05-25 06:35:08 -04:00
parent 3662d998ee
commit 3ee209d031
1 changed files with 21 additions and 22 deletions
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43
tools/singularity/ubuntu22.04.def
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@ -4,8 +4,8 @@ From: ubuntu:22.04
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get install --no-install-recommends -y software-properties-common
# add-apt-repository ppa:openkim/latest
apt-get install --no-install-recommends -y software-properties-common gpg gpg-agent
add-apt-repository ppa:openkim/latest
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
@ -74,29 +74,28 @@ From: ubuntu:22.04
zstd \
libyaml-cpp-dev \
libkim-api-dev \
gpg-agent \
# openkim-models
openkim-models
# ###########################################################################
# # 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
###########################################################################
# 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
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
###########################################################################