#!/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