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Generation of qmcchemrc

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This commit is contained in:
Anthony Scemama 2020-04-14 18:28:22 +02:00
parent 61d746713e
commit bf18e143a4
1 changed files with 16 additions and 0 deletions
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16
configure.sh
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@ -29,3 +29,19 @@ echo "make"
echo "" echo ""
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="--bind-to-core"
#export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman
#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
EOF