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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-05-29 17:35:19 +02:00
qmcchem/configure.sh
2022-01-11 22:19:11 +01:00

52 lines
1.3 KiB
Bash
Executable File

#!/bin/bash
set -e
set -u
QMCCHEM_PATH=$PWD
mkdir -p "${QMCCHEM_PATH}"/bin
cd "${QMCCHEM_PATH}"/install
mkdir -p Downloads _build
cd "${QMCCHEM_PATH}"
set +e
if [[ ! -f make.config ]]
then
which ifort > /dev/null
if [[ $? ]]
then
cp make.config.ifort make.config
else
cp make.config.gfortran make.config
fi
fi
echo "====================================================================="
echo "Configuration OK."
echo "Now, source the qmcchemrc file and build the program:"
echo ""
echo "source qmcchemrc"
echo "make"
echo ""
echo "====================================================================="
if [[ -f qmcchemrc ]] ; then
cp qmcchemrc qmcchemrc.bak
fi
cat << EOF > qmcchemrc
# QMC=Chem environment variables
export QMCCHEM_PATH=${QMCCHEM_PATH}
export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun"
export QMCCHEM_MPIRUN_FLAGS=""
#export QMCCHEM_IO="B"
export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
#export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman
#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
eval \$(opam env)
EOF