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qmcchem/configure.sh

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