9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 12:33:30 +01:00
qp2/plugins/local/ao_extra_basis/qp_copy_extra_basis
2024-12-04 15:58:59 +01:00

60 lines
1.6 KiB
Bash
Executable File

#!/bin/bash
# specify the QP folder
QP=$QP_ROOT
dir=${QP}
# sourcing the quantum_package.rc file
. ${QP}/quantum_package.rc
EZFIO_extra=${1%/}
EZFIO_target=${2%/}
echo "********** SCRIPT TO COPY DATA FROM EZFIO TO ANOTHER *********"
echo "Extracting data from "$EZFIO_extra
echo "and Copying data to "$EZFIO_target
### COPYING ALL DATA FROM $EZFIO_extra/nuclei/ to ${EZFIO_target}/extra_nuclei/
echo "COPYING ALL DATA FROM "$EZFIO_extra"/nuclei/ to "${EZFIO_target}"/extra_nuclei/"
direxists=false
if [ -d ${EZFIO_target}/extra_nuclei/ ] ; then
direxists=true
echo "The directory extra_nuclei exists"
else
echo "Creating the directory extra_nuclei "
direxists=false
mkdir ${EZFIO_target}/extra_nuclei/
fi
data=`\ls $EZFIO_extra/nuclei/`
for i in $data
do
echo $i
newfile=`echo $i | sed 's/nucl/extra_nucl/g' `
echo $newfile
cp ${EZFIO_extra}/nuclei/$i ${EZFIO_target}/extra_nuclei/$newfile
done
### COPYING ALL DATA FROM $EZFIO_extra/ao_basis/ to ${EZFIO_target}/ao_extra_basis/
direxists=false
if [ -d ${EZFIO_target}/ao_extra_basis/ ] ; then
direxists=true
echo "The directory exists ao_extra_basis"
else
echo "Creating the directory ao_extra_basis"
direxists=false
mkdir ${EZFIO_target}/ao_extra_basis/
fi
echo "COPYING ALL DATA FROM "$EZFIO_extra"/ao_basis/ to "${EZFIO_target}"/ao_extra_basis/"
data=`\ls $EZFIO_extra/ao_basis/`
for i in $data
do
echo $i
newfile=`echo $i | sed 's/ao/ao_extra/g' `
echo $newfile
cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
done
i=primitives_normalized
newfile=primitives_normalized_extra
cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile