quantum_package/scripts/pseudo/create_ez.sh

#!/bin/bash
# $1 name
# $2 mult

echo "name" $1
echo "basis" $2
echo "mul"  $3
echo "\`get_basis.sh\` need to be changed"

rm -R $1.ezfio 
qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio
Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00			`#!/bin/bash`
			`# $1 name`
			`# $2 mult`

			`echo "name" $1`
mend Beter automisation for put_pseudo_in_ezfio.py 2015-04-10 16:51:46 +02:00			`echo "basis" $2`
			`echo "mul" $3`
Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00			echo "\`get_basis.sh\` need to be changed"

			`rm -R $1.ezfio`
mend Beter automisation for put_pseudo_in_ezfio.py 2015-04-10 16:51:46 +02:00			`qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3`
			`~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio`