mirror of
https://github.com/LCPQ/quantum_package
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45 lines
986 B
Bash
Executable File
45 lines
986 B
Bash
Executable File
#!/bin/bash
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#
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# Setup script. Downloads IRPF90 and EZFIO if they are not already present in the current
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# installation.
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# Mon Apr 7 15:41:19 CEST 2014
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QPACKAGE_ROOT=${PWD}
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echo $QPACKAGE_ROOT
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IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
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echo $IRPF90
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if [[ -z ${IRPF90} ]] ;
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then
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make irpf90
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IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
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if [[ ! -x ${QPACKAGE_ROOT}/irpf90/bin/irpf90 ]]
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then
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echo "Error in IRPF90 installation"
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exit 1
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fi
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rm -rf EZFIO
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fi
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echo $IRPF90
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cat << EOF > quantum_package.rc
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export IRPF90=${IRPF90}
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export QPACKAGE_ROOT=${QPACKAGE_ROOT}
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export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts
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export PATH+=:\${QPACKAGE_ROOT}/scripts
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export PATH+=:\${QPACKAGE_ROOT}/bin
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export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
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EOF
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source quantum_package.rc
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if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
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then
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make EZFIO
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fi
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if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
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then
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echo "Error in EZFIO installation"
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exit 1
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fi
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