mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-31 19:23:42 +01:00
Add check_validity.py
This commit is contained in:
Thomas Applencourt
parent
29f7adaa3f
commit
2c6a77cbf8
@ -14,7 +14,7 @@ Usage:
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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[(--save [--path=<path>])]
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[--check]
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[--check=<program_name>]
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[--treat_l]
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EMSL_api.py list_formats
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EMSL_api.py create_db --db_path=<db_path>
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@ -85,38 +85,6 @@ def string_to_nb_mo(str_type):
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else:
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raise BaseException
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# _
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# / |_ _ _ | _. | o _| o _|_
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# \_ | | (/_ (_ |< \/ (_| | | (_| | |_ \/
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# /
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def check_gamess(str_type):
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"""Check is the orbital type is handle by gamess"""
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assert len(str_type) == 1
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if str_type in "S P D".split():
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return True
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elif str_type == "L":
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raise BaseException
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else:
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return True
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def check_NWChem(str_type):
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"""Check is the orbital type is handle by gamess"""
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assert len(str_type) == 1
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if str_type in "S P D".split():
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return True
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elif str_type > "I" or str_type in "K L M".split():
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raise BaseException
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else:
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return True
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# _ __
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# |_ |\/| (_ | | _ _ _. |
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# |_ | | __) |_ |_ (_) (_ (_| |
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@ -224,10 +192,10 @@ class EMSL_local:
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dict_info = OrderedDict()
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# Description : dict_info[name] = [description, nb_mo, nb_ele]
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from src.parser import get_symemetry_function
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from src.parser import get_symmetry_function
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if average_mo_number:
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f_symmetry = get_symemetry_function(self.format)
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f_symmetry = get_symmetry_function(self.format)
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for name, description, atom_basis in info:
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@ -277,7 +245,7 @@ class EMSL_local:
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def get_basis(self,
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basis_name, elts=None,
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handle_l_format=False, check_format=False):
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handle_l_format=False, check_format=None):
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"""
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Return the data from the basis set
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"""
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@ -299,40 +267,32 @@ class EMSL_local:
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# h a n d l e _ f #
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# ~#~#~#~#~#~#~#~ #
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if handle_l_format:
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from src.parser import handle_l_dict
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try:
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f = handle_l_dict[self.format]
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except KeyError:
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str_ = "You cannot handle f function with {0} format"
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print >> sys.stderr, str_.format(self.format)
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print >> sys.stderr, "Choose in:"
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print >> sys.stderr, handle_l_dict.keys()
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sys.exit(1)
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else:
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l_atom_basis = f(l_atom_basis)
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from src.parser import get_handle_l_function
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f = get_handle_l_function(self.format)
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l_atom_basis = f(l_atom_basis)
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# ~#~#~#~#~ #
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# C h e c k #
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# ~#~#~#~#~ #
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d_check = {"GAMESS-US": check_gamess,
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"NWChem": check_NWChem}
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if check_format:
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try:
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f = d_check[self.format]
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except KeyError:
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str_ = """This format is not handle. Chose one of : {}"""
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print >>sys.stderr, str_.format(format(str(d_check.keys())))
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sys.exit(1)
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else:
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from src.parser import get_symemetry_function
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f_symmetry = get_symemetry_function(self.format)
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from src.parser import get_symmetry_function
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from src.check_validity import get_check_function
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f = get_check_function(check_format)
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f_symmetry = get_symmetry_function(self.format)
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for atom_basis in l_atom_basis:
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lines = atom_basis.split("\n")
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for type_, _, _ in f_symmetry(lines):
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f(type_)
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try:
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f(type_)
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except AssertionError:
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print "False. You have somme special function like SP"
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sys.exit(1)
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except BaseException:
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print "Fail !"
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sys.exit(1)
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# ~#~#~#~#~#~ #
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# R e t u r n #
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52
src/check_validity.py
Normal file
52
src/check_validity.py
Normal file
@ -0,0 +1,52 @@
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# _
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# / |_ _ _ | _. | o _| o _|_
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# \_ | | (/_ (_ |< \/ (_| | | (_| | |_ \/
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# /
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# Do this After the L special case traitement.
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import sys
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def check_gamess(str_type):
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"""Check is the orbital type is handle by gamess"""
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assert len(str_type) == 1
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if str_type in "S P D".split():
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return True
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elif str_type == "SP":
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raise BaseException
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else:
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return True
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def check_NWChem(str_type):
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"""Check is the orbital type is handle by gamess"""
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assert len(str_type) == 1
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if str_type in "S P D".split():
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return True
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elif str_type > "I" or str_type in "K L M".split():
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raise BaseException
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else:
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return True
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d_check = {"GAMESS-US": check_gamess,
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"NWChem": check_NWChem}
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def get_check_function(name_program):
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"""
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Tranforme SP special function (create using get_symmetry_function)
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into S and P
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"""
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try:
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f = d_check[name_program]
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except KeyError:
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str_ = "You need to add a check funtion for your program {0}"
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print >> sys.stderr, str_.format(name_program)
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print >> sys.stderr, "This one are avalaible {0}".format(d_check.keys())
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sys.exit(1)
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return f
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@ -191,17 +191,28 @@ format_dict = {"Gaussian94": None,
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# __/ | __/ |
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# |___/ |___/
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"""
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Return the begin and the end of all the type of orbital
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input: atom_basis = [name, S 1, 12 0.12 12212, ...]
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output: [ [type, begin, end], ...]
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"""
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symmetry_dict = {"GAMESS-US": l_symmetry_gamess_us}
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def get_symemetry_function(format):
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try:
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l_symmetry = symmetry_dict[format]
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except KeyError:
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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return l_symmetry
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def get_symmetry_function(format):
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"""
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Return the begin and the end of all the type of orbital
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input: atom_basis = [name, S 1, 12 0.12 12212, ...]
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output: [ [type, begin, end], ...]
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"""
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try:
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f = symmetry_dict[format]
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except KeyError:
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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return f
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# _ _ _ _ _ _ _ _ _ ______ _ _
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# | | | | | | | ( | ) | ( | ) | _ (_) | |
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@ -210,4 +221,22 @@ def get_symemetry_function(format):
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# | | | | (_| | | | | (_| | | __/ | |____ | |/ /| | (__| |_
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# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/ |___/ |_|\___|\__|
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"""
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Tranforme SP special function (create using get_symmetry_function) into S and P
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"""
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handle_l_dict = {"GAMESS-US": handle_l_gamess_us}
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def get_handle_l_function(format):
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"""
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Tranforme SP special function (create using get_symmetry_function)
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into S and P
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"""
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try:
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f = handle_l_dict[format]
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except KeyError:
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print >> sys.stderr, "You need to add a function in handle_l_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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return f
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