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quantum_package/setup_environment.sh

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#!/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