From 96fed344efeb57c3d26a9b487672742d99ef357a Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 10 Apr 2015 16:08:06 +0200 Subject: [PATCH] Beter automisation for put_pseudo_in_ezfio.py --- scripts/pseudo/put_pseudo_in_ezfio.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py index aa4d008b..182e699b 100755 --- a/scripts/pseudo/put_pseudo_in_ezfio.py +++ b/scripts/pseudo/put_pseudo_in_ezfio.py @@ -4,7 +4,7 @@ Create the pseudo potential for a given atom Usage: - put_pseudo_in_ezfio.py --ezfio= --atom=... + put_pseudo_in_ezfio.py Help: atom is the Abreviation of the atom @@ -181,7 +181,6 @@ def get_zeff_alpha_beta(str_ele): if __name__ == "__main__": arguments = docopt(__doc__) - # ___ # | ._ o _|_ # _|_ | | | |_ @@ -191,7 +190,7 @@ if __name__ == "__main__": # E Z F I O # # ~#~#~#~#~ # - ezfio_path = arguments["--ezfio"] + ezfio_path = arguments[""] ezfio_path = os.path.expanduser(ezfio_path) ezfio_path = os.path.expandvars(ezfio_path) ezfio_path = os.path.abspath(ezfio_path) @@ -202,7 +201,7 @@ if __name__ == "__main__": # P s e u d o _ d a t a # # ~#~#~#~#~#~#~#~#~#~#~ # - l_ele = arguments["--atom"] + l_ele = ezfio.get_nuclei_nucl_label() str_ = get_pseudo_str(l_ele) # _