LCPQ/EMSL_Basis_Set_Exchange_Local
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Add check_validity.py

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This commit is contained in:
Thomas Applencourt 2015-03-17 14:30:19 +01:00
parent 29f7adaa3f
commit 2c6a77cbf8
4 changed files with 110 additions and 69 deletions
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2
EMSL_api.py
View File

@ -14,7 +14,7 @@ Usage:
[--atom=<atom_name>...]
[--db_path=<db_path>]
[(--save [--path=<path>])]
[--check]
[--check=<program_name>]
[--treat_l]
EMSL_api.py list_formats
EMSL_api.py create_db --db_path=<db_path>

76
src/EMSL_local.py
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@ -85,38 +85,6 @@ def string_to_nb_mo(str_type):
else:
raise BaseException
# _
# / |_ _ _ | _. | o _| o _|_
# \_ | | (/_ (_ |< \/ (_| | | (_| | |_ \/
# /
def check_gamess(str_type):
"""Check is the orbital type is handle by gamess"""
assert len(str_type) == 1
if str_type in "S P D".split():
return True
elif str_type == "L":
raise BaseException
else:
return True
def check_NWChem(str_type):
"""Check is the orbital type is handle by gamess"""
assert len(str_type) == 1
if str_type in "S P D".split():
return True
elif str_type > "I" or str_type in "K L M".split():
raise BaseException
else:
return True
# _ __
# |_ |\/| (_ | | _ _ _. |
# |_ | | __) |_ |_ (_) (_ (_| |
@ -224,10 +192,10 @@ class EMSL_local:
dict_info = OrderedDict()
# Description : dict_info[name] = [description, nb_mo, nb_ele]
from src.parser import get_symemetry_function
from src.parser import get_symmetry_function
if average_mo_number:
f_symmetry = get_symemetry_function(self.format)
f_symmetry = get_symmetry_function(self.format)
for name, description, atom_basis in info:
@ -277,7 +245,7 @@ class EMSL_local:
def get_basis(self,
basis_name, elts=None,
handle_l_format=False, check_format=False):
handle_l_format=False, check_format=None):
"""
Return the data from the basis set
"""
@ -299,40 +267,32 @@ class EMSL_local:
# h a n d l e _ f #
# ~#~#~#~#~#~#~#~ #
if handle_l_format:
from src.parser import handle_l_dict
try:
f = handle_l_dict[self.format]
except KeyError:
str_ = "You cannot handle f function with {0} format"
print >> sys.stderr, str_.format(self.format)
print >> sys.stderr, "Choose in:"
print >> sys.stderr, handle_l_dict.keys()
sys.exit(1)
else:
from src.parser import get_handle_l_function
f = get_handle_l_function(self.format)
l_atom_basis = f(l_atom_basis)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
d_check = {"GAMESS-US": check_gamess,
"NWChem": check_NWChem}
if check_format:
try:
f = d_check[self.format]
except KeyError:
str_ = """This format is not handle. Chose one of : {}"""
print >>sys.stderr, str_.format(format(str(d_check.keys())))
sys.exit(1)
else:
from src.parser import get_symemetry_function
f_symmetry = get_symemetry_function(self.format)
from src.parser import get_symmetry_function
from src.check_validity import get_check_function
f = get_check_function(check_format)
f_symmetry = get_symmetry_function(self.format)
for atom_basis in l_atom_basis:
lines = atom_basis.split("\n")
for type_, _, _ in f_symmetry(lines):
try:
f(type_)
except AssertionError:
print "False. You have somme special function like SP"
sys.exit(1)
except BaseException:
print "Fail !"
sys.exit(1)
# ~#~#~#~#~#~ #
# R e t u r n #

52
src/check_validity.py Normal file
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@ -0,0 +1,52 @@
# _
# / |_ _ _ | _. | o _| o _|_
# \_ | | (/_ (_ |< \/ (_| | | (_| | |_ \/
# /
# Do this After the L special case traitement.
import sys
def check_gamess(str_type):
"""Check is the orbital type is handle by gamess"""
assert len(str_type) == 1
if str_type in "S P D".split():
return True
elif str_type == "SP":
raise BaseException
else:
return True
def check_NWChem(str_type):
"""Check is the orbital type is handle by gamess"""
assert len(str_type) == 1
if str_type in "S P D".split():
return True
elif str_type > "I" or str_type in "K L M".split():
raise BaseException
else:
return True
d_check = {"GAMESS-US": check_gamess,
"NWChem": check_NWChem}
def get_check_function(name_program):
"""
Tranforme SP special function (create using get_symmetry_function)
into S and P
"""
try:
f = d_check[name_program]
except KeyError:
str_ = "You need to add a check funtion for your program {0}"
print >> sys.stderr, str_.format(name_program)
print >> sys.stderr, "This one are avalaible {0}".format(d_check.keys())
sys.exit(1)
return f

35
src/parser.py
View File

@ -191,17 +191,28 @@ format_dict = {"Gaussian94": None,
# __/ | __/ |
# |___/ |___/
"""
Return the begin and the end of all the type of orbital
input: atom_basis = [name, S 1, 12 0.12 12212, ...]
output: [ [type, begin, end], ...]
"""
symmetry_dict = {"GAMESS-US": l_symmetry_gamess_us}
def get_symemetry_function(format):
def get_symmetry_function(format):
"""
Return the begin and the end of all the type of orbital
input: atom_basis = [name, S 1, 12 0.12 12212, ...]
output: [ [type, begin, end], ...]
"""
try:
l_symmetry = symmetry_dict[format]
f = symmetry_dict[format]
except KeyError:
print >> sys.stderr, "You need to add a function in symmetry_dict"
print >> sys.stderr, "for your format ({0})".format(format)
sys.exit(1)
return l_symmetry
return f
# _ _ _ _ _ _ _ _ _ ______ _ _
# | | | | | | | ( | ) | ( | ) | _ (_) | |
@ -210,4 +221,22 @@ def get_symemetry_function(format):
# | | | | (_| | | | | (_| | | __/ | |____ | |/ /| | (__| |_
# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/ |___/ |_|\___|\__|
"""
Tranforme SP special function (create using get_symmetry_function) into S and P
"""
handle_l_dict = {"GAMESS-US": handle_l_gamess_us}
def get_handle_l_function(format):
"""
Tranforme SP special function (create using get_symmetry_function)
into S and P
"""
try:
f = handle_l_dict[format]
except KeyError:
print >> sys.stderr, "You need to add a function in handle_l_dict"
print >> sys.stderr, "for your format ({0})".format(format)
sys.exit(1)
return f