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Beter automisation for put_pseudo_in_ezfio.py

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Thomas Applencourt 2015-04-10 16:08:06 +02:00
parent c1d69942c0
commit 96fed344ef
1 changed files with 3 additions and 4 deletions
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7
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -4,7 +4,7 @@
Create the pseudo potential for a given atom
Usage:
put_pseudo_in_ezfio.py --ezfio=<path> --atom=<atom>...
put_pseudo_in_ezfio.py <ezfio_path>
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>"]
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)
# _