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Beter automisation for put_pseudo_in_ezfio.py
This commit is contained in:
Thomas Applencourt 2015-04-10 16:51:46 +02:00
parent 409660b0c6
commit 5962aff7ee
1 changed files with 4 additions and 3 deletions
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7
scripts/pseudo/create_ez.sh
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@ -3,9 +3,10 @@
# $2 mult # $2 mult
echo "name" $1 echo "name" $1
echo "mul" $2 echo "basis" $2
echo "mul" $3
echo "\`get_basis.sh\` need to be changed" echo "\`get_basis.sh\` need to be changed"
rm -R $1.ezfio rm -R $1.ezfio
qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2 qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio ~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio