mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 10:47:38 +02:00
326 lines
7.2 KiB
Bash
Executable File
326 lines
7.2 KiB
Bash
Executable File
#!/bin/bash
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#
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# Quantum Package configuration script
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#
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EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
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# --------- Functions ----------------------------------------------------------------
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function not_found() {
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echo 'not_found'
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}
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function find_exe() {
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command -v $1 2> /dev/null || not_found
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}
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function find_python2_lib() {
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python2 -c "import $1" &> /dev/null && echo "$1" || not_found
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}
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function find_python3_lib() {
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python3 -c "import $1" &> /dev/null && echo "$1" || not_found
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}
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function find_lib() {
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echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
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gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
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if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
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rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
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echo "$lib"
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else
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rm "${QP_ROOT}"/external/tmp.c
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not_found
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fi
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}
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function find_dir() {
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if [[ -d $1 ]] ; then
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echo "$1"
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else
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not_found
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fi
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}
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function fail() {
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echo ""
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echo "Configuration failed"
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exit 1
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}
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function success() {
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echo ""
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echo "Configuration successful"
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exit 0
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}
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function help()
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{
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cat <<EOF
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Quantum Package configuration script.
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Usage:
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$(basename $0) -c <file> | --config=<file>
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$(basename $0) -h | --help
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Options:
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-c, --config=<file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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-h, --help Print the HELP message
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Example:
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./$(basename $0) -c config/gfortran.cfg
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Note:
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Users are encouraged to create their own configuration files instead of
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modifying the existing ones.
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EOF
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exit
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}
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function failwith() {
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>&2 echo "$(basename $0): $@"
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fail
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}
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function execute () {
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local _command
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echo "Executing:"
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while read -r line; do
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echo " " $line
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_command+="${line} ;"
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done
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sleep 1
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echo ""
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printf "\e[0;94m"
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( eval "set -x ; $_command set +x" ) || exit -1
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printf "\e[m"
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echo ""
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}
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function check_if_git_is_installed() {
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if [[ $(find_exe git) == "no" ]] ; then
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failwith "git command not found"
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fi
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}
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function set_qp_root() {
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="${QP_ROOT}
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echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
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}
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function parse_command_line() {
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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while true ; do
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case "$1" in
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-c|--config)
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case "$2" in
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"") help ; break;;
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*) if [[ -f $2 ]] ; then
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CONFIG="$2"
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else
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failwith "Configuration file $2 not found."
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fi
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esac
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shift 2;;
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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*)
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failwith "Unknown option $1, try --help"
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exit 2;;
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esac
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done
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}
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function update_submodules() {
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if [[ $(find_dir "${QP_ROOT}"/external/spack/bin) = $(not_found) ]] ; then
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check_if_git_is_installed
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git submodule update --init --recursive
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fi
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# Extract EZFIO if needed
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = $(not_found) ]] ; then
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cd "${QP_ROOT}"/external || failwith "Unable to extract EZFIO"
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tar --gunzip --extract --file ${EZFIO_TGZ}
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rm -rf ezfio
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mv EZFIO ezfio
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fi
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}
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function source_spack() {
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source ${QP_ROOT}/external/spack/share/spack/setup-env.sh
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}
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function install_exe() {
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NAME=$1
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shift
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if [[ $(find_exe $@) = $(not_found) ]] ; then
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# spack add $NAME
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SPACK_LINE+="^$NAME"
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fi
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}
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function install_lib() {
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NAME=$1
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shift
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if [[ $(find_lib $@) = $(not_found) ]] ; then
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# spack add $NAME
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SPACK_LINE+="^$NAME"
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fi
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}
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shift
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if [[ $(find_python2_lib $@) = $(not_found) ]] ; then
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# spack add $NAME
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SPACK_LINE+="^$NAME"
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fi
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}
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function install_spack_packages() {
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spack env deactivate
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spack env create qp || :
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spack env activate qp
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spack add python@2.7:2.8
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spack add py-docopt ^python@2.7:2.8
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spack add py-resultsfile@1.0 ^python@2.7:2.8
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spack add py-irpf90 ^python@2.7:2.8
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spack add bats
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spack add ninja ^python@2.7:2.8
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spack add f77-zmq ^libzmq~libsodium ^python@2.7:2.8
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spack add opam@2.0:
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spack add openblas threads=openmp
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spack concretize -f
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spack install
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}
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function install_python_packages() {
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PYTHON_PACKAGES="irpf90 docopt resultsFile basis-set-exchange"
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pip install $PYTHON_PACKAGES
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if [[ $? -ne 0 ]] ; then
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pip install --user $PYTHON_PACKAGES
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fi
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}
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function install_ocaml_packages() {
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
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OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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mkdir -p $OPAMROOT
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opam init --disable-sandboxing --compiler=4.10.0 --no-setup --root=$OPAMROOT
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eval $(opam env)
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opam install -y ${OCAML_PACKAGES}
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}
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install_bse() {
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if [[ $(find_exe pip) ]] ; then
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pip install --user basis_set_exchange
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fi
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}
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function configure_ninja_build() {
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if [[ -n $CONFIG ]] ; then
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"${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
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fi
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}
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function set_environment_variables() {
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FILE=${QP_ROOT}/etc/local.rc
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if [[ ! -z $QP_MAXMEM ]] ; then
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echo "export QP_MAXMEM=$QP_MAXMEM" >> $FILE
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fi
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if [[ ! -z $QP_NTHREADS_DAVIDSON ]] ; then
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echo "export QP_NTHREADS_DAVIDSON=$QP_NTHREADS_DAVIDSON" >> $FILE
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fi
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if [[ ! -z $QP_NTHREADS_PT2 ]] ; then
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echo "export QP_NTHREADS_PT2=$QP_NTHREADS_PT2" >> $FILE
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fi
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if [[ ! -z $QP_NIC ]] ; then
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echo "export QP_NIC=$QP_NIC" >> $FILE
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fi
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}
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# ------------------------------------------------------------------------------------
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set_qp_root
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parse_command_line
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update_submodules
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source_spack
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install_spack_packages
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install_ocaml_packages
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source quantum_package.rc
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if [[ -n $CONFIG ]] ; then
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configure_ninja_build
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set_environment_variables
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fi
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printf "\e[0;34m"
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echo " ___________________________ "
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echo "< All dependencies installed. >"
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echo " --------------------------- "
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echo " \ ^__^ "
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echo " \ (oo)\_______ "
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echo " (__)\ )\/\. "
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echo " ||----w | "
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echo " || || "
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echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
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if [[ -z ${QP_NIC} ]] ; then
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echo ""
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echo "Now, set edit the $QP_ROOT/etc/local.rc file to"
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echo "enter the correct network interface to be used for parallel calculations"
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echo "with the QP_NIC environment variable."
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fi
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if [[ $(find_exe bse) = $(not_found) ]] ; then
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echo ""
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echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
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echo ""
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echo " pip install basis-set-exchange"
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echo ""
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echo "This will enable the usage of qp_basis to install extra basis sets."
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fi
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echo ""
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printf "\e[m\n"
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && echo "You can now run ${QP_ROOT}/bin/qpsh to enter in the QP shell mode :)"
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "you need to specify the COMPILATION configuration file."
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echo "See ./configure --help for more detail."
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echo ""
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fi
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exit 0
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