qp2/configure

#!/bin/bash
#
# Quantum Package configuration script
#

EZFIO_TGZ="EZFIO.1.6.2.tar.gz"



# --------- Functions ----------------------------------------------------------------

function not_found() {
   echo 'not_found'
}


function find_exe() {
   command -v $1 2> /dev/null || not_found
}


function find_python2_lib() {
   python2 -c "import $1" &> /dev/null && echo "$1" || not_found
}


function find_python3_lib() {
   python3 -c "import $1" &> /dev/null && echo "$1" || not_found
}


function find_lib() {
   echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
   gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
   if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
           rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
           echo "$lib"
   else
           rm "${QP_ROOT}"/external/tmp.c
           not_found
   fi
}


function find_dir() {
   if [[ -d $1 ]] ; then
           echo "$1"
   else
           not_found
   fi
}


function fail() {
   echo ""
   echo "Configuration failed"
   exit 1
}


function success() {
   echo ""
   echo "Configuration successful"
   exit 0
}


function help()
{
    cat <<EOF
Quantum Package configuration script.

Usage:
  $(basename $0) -c <file>    | --config=<file>
  $(basename $0) -h           | --help

Options:
  -c, --config=<file>      Define a COMPILATION configuration file,
                           in "${QP_ROOT}/config/".
  -h, --help               Print the HELP message

Example:
  ./$(basename $0) -c config/gfortran.cfg

Note:
  Users are encouraged to create their own configuration files instead of
  modifying the existing ones.

EOF
    exit
}


function failwith() {
    >&2 echo "$(basename $0): $@"
    fail
}


function execute () {
    local _command
    echo "Executing:"
    while read -r line; do
      echo "  " $line
      _command+="${line} ;"
    done
    sleep 1
    echo ""
    printf "\e[0;94m"
    ( eval "set -x ; $_command set +x" ) || exit -1
    printf "\e[m"
    echo ""
}


function check_if_git_is_installed() {
  if [[ $(find_exe git) == "no" ]] ; then
     failwith "git command not found"
  fi
}


function set_qp_root() {
  export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
  echo "QP_ROOT="${QP_ROOT}
  echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
}


function parse_command_line() {
  TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
  eval set -- "$TEMP"

  while true ; do
      case "$1" in
          -c|--config) 
              case "$2" in
                  "") help ; break;;
                  *) if [[ -f $2 ]] ; then
                        CONFIG="$2"
                    else
                        failwith "Configuration file $2 not found."
                    fi
              esac 
              shift 2;;
          -h|-help|--help) 
              help
              exit 0;;
          --) shift ; break ;;
          *)
              failwith "Unknown option $1, try --help"
              exit 2;;
      esac
  done
}


function update_submodules() {
  if [[ $(find_dir "${QP_ROOT}"/external/spack/bin) = $(not_found) ]] ; then
      check_if_git_is_installed
      git submodule update --init --recursive
  fi

  # Extract EZFIO if needed
  EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
  if [[ ${EZFIO} = $(not_found) ]] ; then
      cd "${QP_ROOT}"/external || failwith "Unable to extract EZFIO"
      rm -rf ezfio
      tar --gunzip --extract --file ${EZFIO_TGZ} 
      mv EZFIO ezfio
  fi
}


function source_spack() {
  source ${QP_ROOT}/external/spack/share/spack/setup-env.sh
}

function install_exe() {
  NAME=$1
  shift
  if [[ $(find_exe $@) = $(not_found) ]] ; then
     spack add $NAME
  fi
}


function install_lib() {
  NAME=$1
  shift
  if [[ $(find_lib $@) = $(not_found) ]] ; then
     spack add $NAME
  fi
}



function install_spack_packages() {
  spack env deactivate 
  spack env create qp || :
  spack env activate qp
  spack install python@2.7:2.8 %gcc
  spack load python
  spack install py-docopt ^python@2.7:2.8
  spack install py-resultsfile@1.0 ^python@2.7:2.8
  spack install py-irpf90 ^python@2.7:2.8
  spack install bats
  spack install ninja %gcc ^python@2.7:2.8
  spack install f77-zmq %gcc ^libzmq~libsodium ^python@2.7:2.8 
  spack install opam@2.0: %gcc ^ocaml@4.09.0
  if [[ $(find_exe ifort) = $(not_found) ]] ; then
    spack install openblas %gcc threads=openmp
  fi
}

function install_python_packages() {
  PYTHON_PACKAGES="irpf90 docopt resultsFile" # basis-set-exchange"
  pip install $PYTHON_PACKAGES 
  if [[ $? -ne 0 ]] ; then
    pip install --user $PYTHON_PACKAGES 
  fi
}


function install_ocaml_packages() {
  OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
  mkdir -p $OPAMROOT
  opam init --disable-sandboxing --compiler=4.10.0 --no-setup --root=$OPAMROOT 
  eval $(opam env)
  opam install -y ${OCAML_PACKAGES}
}


install_bse() {
  if [[ $(find_exe pip) ]] ; then
    pip install --user basis_set_exchange
  fi
}

function configure_ninja_build() {
  if [[ -n $CONFIG ]] ; then
    "${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
  fi
}

function set_environment_variables() {
  FILE=${QP_ROOT}/etc/local.rc
  if [[ ! -z $QP_MAXMEM ]] ; then
    echo "export QP_MAXMEM=$QP_MAXMEM" >> $FILE
  fi
  if [[ ! -z $QP_NTHREADS_DAVIDSON ]] ; then
    echo "export QP_NTHREADS_DAVIDSON=$QP_NTHREADS_DAVIDSON" >> $FILE
  fi
  if [[ ! -z $QP_NTHREADS_PT2 ]] ; then
    echo "export QP_NTHREADS_PT2=$QP_NTHREADS_PT2" >> $FILE
  fi
  if [[ ! -z $QP_NIC ]] ; then
    echo "export QP_NIC=$QP_NIC" >> $FILE
  fi
}

# ------------------------------------------------------------------------------------


set_qp_root
parse_command_line
update_submodules
source_spack
install_spack_packages
install_ocaml_packages
source quantum_package.rc
if [[ -n $CONFIG ]] ; then
  configure_ninja_build
fi
set_environment_variables


printf "\e[0;34m"
echo "  ___________________________  "
echo "< All dependencies installed. >"
echo "  ---------------------------  "
echo "         \   ^__^              "
echo "          \  (oo)\_______      "
echo "             (__)\       )\/\. "
echo "                 ||----w |     "
echo "                 ||     ||     "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
if [[ -z ${QP_NIC} ]] ; then
  echo ""
  echo "Now, set edit the $QP_ROOT/etc/local.rc file to"
  echo "enter the correct network interface to be used for parallel calculations"
  echo "with the QP_NIC environment variable."
fi
if [[ $(find_exe bse) = $(not_found) ]] ; then
  echo ""
  echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
  echo ""
  echo "  pip install basis-set-exchange"
  echo ""
  echo "This will enable the usage of qp_basis to install extra basis sets."
fi
echo ""
printf "\e[m\n"


if [[ -f ${QP_ROOT}/build.ninja ]] ; then
  [[ -z ${TRAVIS} ]] && echo "You can now run ${QP_ROOT}/bin/qpsh to enter in the QP shell mode :)"
      echo ""
      echo "${QP_ROOT}/build.ninja does not exist,"
      echo "you need to specify the COMPILATION configuration file."
      echo "See  ./configure --help  for more detail."
      echo ""
fi

exit 0