From 409660b0c6fba64a858e5fd8791f56b77ae87108 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 10 Apr 2015 16:20:28 +0200 Subject: [PATCH] mend Beter automisation for put_pseudo_in_ezfio.py --- scripts/pseudo/create_ez.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/pseudo/create_ez.sh b/scripts/pseudo/create_ez.sh index ca94dc95..8de384b6 100755 --- a/scripts/pseudo/create_ez.sh +++ b/scripts/pseudo/create_ez.sh @@ -8,4 +8,4 @@ echo "\`get_basis.sh\` need to be changed" rm -R $1.ezfio qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2 -~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio/ --atom $1 \ No newline at end of file +~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio \ No newline at end of file