From dbe2e997f9c775f7eda49d7207c63cf09e05bee4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 25 May 2018 14:18:53 +0200 Subject: [PATCH] qp_set_frozen_core is deactivated with pseudos --- scripts/qp_set_frozen_core.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 51915170..49aaae29 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -7,6 +7,9 @@ sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path from ezfio import ezfio ezfio.set_filename(sys.argv[1]) +if ezfio.get_pseudo_do_pseudo: + print "I will not set frozen core with pseudopotentials." + sys.exit(0) nb = 0 for charge in ezfio.nuclei_nucl_charge: