quantum_package/setup_environment.sh

#!/bin/bash
#
# Setup script. Downloads IRPF90 and EZFIO if they are not already present in the current
# installation.
# Mon Apr  7 15:41:19 CEST 2014

QPACKAGE_ROOT=${PWD}

if [[ -z ${IRPF90} ]] ;
then
    make irpf90
    IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
    if [[ ! -x ${QPACKAGE_ROOT}/irpf90/bin/irpf90 ]]
    then
      echo "Error in IRPF90 installation"
      exit 1
    fi
fi

cat << EOF > quantum_package.rc
export IRPF90=${IRPF90}
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
export PYTHONPATH=\${PYTHONPATH}:\${QPACKAGE_ROOT}/scripts
export PATH=\${PATH}:\${QPACKAGE_ROOT}/scripts
export PATH=\${PATH}:\${QPACKAGE_ROOT}/bin
export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
export PATH=\${PATH}:\${QPACKAGE_ROOT}/irpf90/bin/
source \${QPACKAGE_ROOT}/irpf90/bin/irpman > /dev/null
EOF

source quantum_package.rc
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then
make EZFIO
fi

if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then
  echo "Error in IRPF90 installation"
  exit 1
fi

# Ocaml installation
make -C ocaml qp_create_ezfio_from_xyz.native
if [[ $? -ne 0 ]]
then
  scripts/fetch_from_web.py "https://raw.github.com/hcarty/ocamlbrew/master/ocamlbrew-install" ocamlbrew-install.sh
  cat < ocamlbrew-install.sh | env OCAMLBREW_FLAGS="-r" bash > ocaml_install.log
  grep "source " install.log | grep "etc/ocamlbrew.bashrc"  >> quantum_package.rc
  source quantum_package.rc
  echo Y | opam install core async
fi