LCPQ/EMSL_Basis_Set_Exchange_Local
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Remove main in EMSL_LOCAL

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This commit is contained in:
Thomas Applencourt 2015-03-23 15:24:35 +01:00
parent db5695b4bf
commit 4660f56711
1 changed files with 2 additions and 15 deletions
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17
src/EMSL_local.py Executable file → Normal file
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@ -93,7 +93,7 @@ def string_to_nb_mo(str_type):
# |_ |\/| (_ | | _ _ _. | # |_ |\/| (_ | | _ _ _. |
# |_ | | __) |_ |_ (_) (_ (_| | # |_ | | __) |_ |_ (_) (_ (_| |
# #
class EMSL_local: class EMSL_local(object):
""" """
All the method for using the EMSL db localy All the method for using the EMSL db localy
@ -301,17 +301,4 @@ class EMSL_local:
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
# R e t u r n # # R e t u r n #
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
return l_atom_basis return l_atom_basis
if __name__ == "__main__":
e = EMSL_local(db_path="EMSL.db")
l = e.get_list_basis_available()
for i in l:
print i
l = e.get_list_element_available("pc-0")
print l
l = e.get_basis("cc-pVTZ", ["H", "He"])
for i in l:
print i