Update Ubuntu 20.04 container (60d25c2e) · Commits · 郑智淋 / lammps

tools/singularity/ubuntu20.04.def

+50 −16

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ From: ubuntu:20.04
		libproj-dev \
		libvtk6-dev \
		libyaml-dev \
		libzstd-dev \
		make \
		mpi-default-bin \
		mpi-default-dev \
		@@ -66,27 +67,53 @@ From: ubuntu:20.04
		xxd \
		valgrind \
		gdb \
		zstd \
		libkim-api-dev \
		openkim-models

		# 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

		# 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
		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-${version}
		cd plumed-${PLUMED_PKG_VERSION}
		./configure --disable-doc --prefix=/usr
		make
		make -j 8
		make install
		# fix up installation for CentOS and Fedora
		# mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/
		cd ../../
		rm -rvf plumed

		###########################################################################
		# Customizations
		###########################################################################

		# set custom prompt indicating the container name
		CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
		cat >$CUSTOM_PROMPT_ENV <<EOF
		@@ -95,6 +122,13 @@ PS1="[ubuntu20.04:\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

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