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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,89 @@ | ||
| #!/bin/bash -e | ||
| [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 | ||
| SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)" | ||
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| plumed_ver="2.5.2" | ||
| plumed_pkg="plumed-${plumed_ver}.tgz" | ||
| plumed_sha256="873b694ad3c480f7855cd4c02fe5fbee4759679db1604ef4056e0571c61b9979" | ||
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| source "${SCRIPT_DIR}"/common_vars.sh | ||
| source "${SCRIPT_DIR}"/tool_kit.sh | ||
| source "${SCRIPT_DIR}"/signal_trap.sh | ||
| source "${INSTALLDIR}"/toolchain.conf | ||
| source "${INSTALLDIR}"/toolchain.env | ||
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| [ -f "${BUILDDIR}/setup_plumed" ] && rm "${BUILDDIR}/setup_plumed" | ||
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| PLUMED_LDFLAGS='' | ||
| PLUMED_LIBS='' | ||
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||
| ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}" | ||
| cd "${BUILDDIR}" | ||
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| case "$with_plumed" in | ||
| __INSTALL__) | ||
| echo "==================== Installing PLUMED ====================" | ||
| pkg_install_dir="${INSTALLDIR}/plumed-${plumed_ver}" | ||
| install_lock_file="$pkg_install_dir/install_successful" | ||
| if verify_checksums "${install_lock_file}" ; then | ||
| echo "plumed-${plumed_ver} is already installed, skipping it." | ||
| else | ||
| if [ -f ${plumed_pkg} ] ; then | ||
| echo "${plumed_pkg} is found" | ||
| else | ||
| download_pkg ${DOWNLOADER_FLAGS} ${plumed_sha256} \ | ||
| https://www.cp2k.org/static/downloads/${plumed_pkg} | ||
| fi | ||
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||
| [ -d plumed-${plumed_ver} ] && rm -rf plumed-${plumed_ver} | ||
| tar -xzf ${plumed_pkg} | ||
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| echo "Installing from scratch into ${pkg_install_dir}" | ||
| cd plumed-${plumed_ver} | ||
| CXX="${MPICXX}" ./configure --prefix=${pkg_install_dir} > configure.log 2>&1 | ||
| make -j $NPROCS > make.log 2>&1 | ||
| make install > install.log 2>&1 | ||
| fi | ||
| PLUMED_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'" | ||
| ;; | ||
| __SYSTEM__) | ||
| echo "==================== Finding PLUMED from system paths ====================" | ||
| check_lib -lplumed "PLUMED" | ||
| add_lib_from_paths PLUMED_LDFLAGS "libplumed*" $LIB_PATHS | ||
| ;; | ||
| __DONTUSE__) | ||
| ;; | ||
| *) | ||
| echo "==================== Linking PLUMED to user paths ====================" | ||
| pkg_install_dir="$with_plumed" | ||
| check_dir "${pkg_install_dir}/lib" | ||
| PLUMED_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'" | ||
| ;; | ||
| esac | ||
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||
| if [ "$with_plumed" != "__DONTUSE__" ] ; then | ||
| PLUMED_LIBS='-lplumed -ldl -lstdc++ -lz -ldl' | ||
| if [ "$with_plumed" != "__SYSTEM__" ] ; then | ||
| cat <<EOF > "${BUILDDIR}/setup_plumed" | ||
| prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib" | ||
| prepend_path LD_RUN_PATH "$pkg_install_dir/lib" | ||
| prepend_path LIBRARY_PATH "$pkg_install_dir/lib" | ||
| EOF | ||
| cat "${BUILDDIR}/setup_plumed" >> $SETUPFILE | ||
| fi | ||
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| cat <<EOF >> "${BUILDDIR}/setup_plumed" | ||
| export PLUMED_LDFLAGS="${PLUMED_LDFLAGS}" | ||
| export PLUMED_LIBS="${PLUMED_LIBS}" | ||
| export CP_DFLAGS="\${CP_DFLAGS} -D__PLUMED2" | ||
| export CP_LDFLAGS="\${CP_LDFLAGS} ${PLUMED_LDFLAGS}" | ||
| export CP_LIBS="${PLUMED_LIBS} \${CP_LIBS}" | ||
| EOF | ||
| fi | ||
|
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| # update toolchain environment | ||
| load "${BUILDDIR}/setup_plumed" | ||
| export -p > "${INSTALLDIR}/toolchain.env" | ||
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| cd "${ROOTDIR}" | ||
| report_timing "plumed" |