mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 05:43:31 +01:00
46 lines
958 B
Bash
46 lines
958 B
Bash
|
#!/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}"
|
||
|
|
|