mirror of
https://github.com/LCPQ/quantum_package
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52 lines
914 B
Bash
Executable File
52 lines
914 B
Bash
Executable File
#!/bin/bash
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# This script is used by the MOs module, and should not be used by users.
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# It copies the EZFIO/mo_basis directory in the save/EZFIO/mo_basis/xxx
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# directory, where xxx is the corresponding mo_label.
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# Wed Apr 2 14:35:15 CEST 2014
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if [[ -z ${QP_ROOT} ]]
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then
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print "The QP_ROOT environment variable is not set."
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print "Please reload the quantum_package.rc file."
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exit -1
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fi
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EZFIO="$1"
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if [[ -z "${EZFIO}" ]]
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then
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echo "Error in $0"
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exit 1
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fi
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if [[ ! -f "${EZFIO}/mo_basis/mo_label" ]]
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then
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LABEL='no_label'
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else
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LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label")
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fi
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DESTINATION="save/mo_basis/${LABEL}"
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cd "${EZFIO}"
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if [[ ! -d save/mo_basis ]]
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then
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mkdir -p save/mo_basis
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fi
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BACKUP="${DESTINATION}.old"
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if [[ -d "${BACKUP}" ]]
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then
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rm -rf "${BACKUP}"
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fi
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if [[ -d "${DESTINATION}" ]]
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then
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mv "${DESTINATION}" "${BACKUP}"
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fi
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cp -r mo_basis "${DESTINATION}"
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