mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-19 12:32:20 +01:00
48 lines
1.2 KiB
Bash
Executable File
48 lines
1.2 KiB
Bash
Executable File
#!/bin/bash
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set -e
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set -u
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QMCCHEM_PATH=$PWD
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mkdir -p "${QMCCHEM_PATH}"/bin
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cd "${QMCCHEM_PATH}"/install
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mkdir -p Downloads _build
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cd "${QMCCHEM_PATH}"
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if [[ ! -f make.config ]]
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then
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which ifort > /dev/null
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if [[ $? ]]
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then
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cp make.config.ifort make.config
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else
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cp make.config.gfortran make.config
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fi
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fi
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echo "====================================================================="
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echo "Configuration OK."
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echo "Now, source the qmcchemrc file and build the program:"
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echo ""
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echo "source qmcchemrc"
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echo "make"
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echo ""
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echo "====================================================================="
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if [[ -f qmcchemrc ]] ; then
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cp qmcchemrc qmcchemrc.bak
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fi
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cat << EOF > qmcchemrc
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# QMC=Chem environment variables
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export QMCCHEM_PATH=${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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