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Generation of qmcchemrc
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parent
61d746713e
commit
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16
configure.sh
16
configure.sh
@ -29,3 +29,19 @@ echo "make"
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echo ""
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echo "====================================================================="
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if [[ -f qmcchemrc ]] ; then
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cp qmcchemrc qmcchemrc.bak
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fi
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cat << EOF > qmcchemrc
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# QMC=Chem environment variables
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export QMCCHEM_PATH=${QMCCHEM_PATH}
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export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
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export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
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export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
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export QMCCHEM_MPIRUN="mpirun"
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export QMCCHEM_MPIRUN_FLAGS="--bind-to-core"
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#export QMCCHEM_NIC=ib0
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source \${QMCCHEM_PATH}/irpf90/bin/irpman
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#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
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EOF
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