9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00
qp2/scripts/save_current_mos.sh
2019-01-25 11:39:31 +01:00

46 lines
958 B
Bash
Executable File

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