LCPQ/EMSL_Basis_Set_Exchange_Local
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pep 8

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This commit is contained in:
Thomas Applencourt 2015-03-16 15:47:44 +01:00
parent a773c4ed06
commit a7dba23654
3 changed files with 82 additions and 81 deletions
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5
src/EMSL_dump.py
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@ -42,7 +42,8 @@ class EMSL_dump:
self.db_path = db_path self.db_path = db_path
if format not in format_dict: if format not in format_dict:
print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(format) print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(
format)
print >> sys.stderr, format_dict.keys() print >> sys.stderr, format_dict.keys()
sys.exit(1) sys.exit(1)
else: else:
@ -152,8 +153,6 @@ class EMSL_dump:
return d return d
# _____ _ # _____ _
# / __ \ | | # / __ \ | |
# | / \/_ __ ___ __ _| |_ ___ # | / \/_ __ ___ __ _| |_ ___

2
src/EMSL_local.py
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@ -348,7 +348,7 @@ class EMSL_local:
print >> sys.stderr, handle_f_dict.keys() print >> sys.stderr, handle_f_dict.keys()
sys.exit(1) sys.exit(1)
else: else:
l_atom_basis = f(l_atom_basis,self.get_list_symetry) l_atom_basis = f(l_atom_basis, self.get_list_symetry)
# ~#~#~#~#~ # # ~#~#~#~#~ #
# C h e c k # # C h e c k #

2
src/parser.py
View File

@ -98,6 +98,8 @@ format_dict = {"Gaussian94": None,
# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/ # \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/
# #
# #
def handle_f_gamess_us(l_atom_basis, list_symetry): def handle_f_gamess_us(l_atom_basis, list_symetry):
""" """
Read l_atom_basis, if "L" orbital before "D" one, split them into S and P Read l_atom_basis, if "L" orbital before "D" one, split them into S and P