From cffb5cd7f62b7a320028a7218bafc93672c0edec Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 24 Jun 2020 16:00:37 -0500 Subject: [PATCH] set default nuclei/is_complex in converter --- bin/qp_convert_output_to_ezfio | 1 + 1 file changed, 1 insertion(+) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index cbc81032..e050e9b9 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -89,6 +89,7 @@ def write_ezfio(res, filename): # W r i t e # # ~#~#~#~#~ # + ezfio.set_nuclei_is_complex(False) ezfio.set_nuclei_nucl_num(len(res.geometry)) ezfio.set_nuclei_nucl_charge(charge)