mirror of https://gitlab.com/scemama/qmcchem.git
20 lines
503 B
Bash
Executable File
20 lines
503 B
Bash
Executable File
#!/bin/bash
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cd ..
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cat << EOF > qmcchemrc
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# QMC=Chem environment variables
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export QMCCHEM_PATH=${PWD}
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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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cd -
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rm -f _build/qmcchemrc.log
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exit 0
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