LCPQ/EMSL_Basis_Set_Exchange_Local
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Add format

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This commit is contained in:
Thomas Applencourt 2015-03-16 16:54:00 +01:00
parent a7dba23654
commit da966e6c3c
3 changed files with 20 additions and 5 deletions
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3
EMSL_api.py
View File

@ -5,6 +5,7 @@
Usage:
EMSL_api.py list_basis [--basis=<basis_name>...]
--format=<format>
[--atom=<atom_name>...]
[--db_path=<db_path>]
[--average_mo_number]
@ -76,7 +77,7 @@ if __name__ == '__main__':
# \_____/_|___/\__| \____/ \__,_|___/_|___/
if arguments["list_basis"]:
e = EMSL_local(db_path=db_path)
e = EMSL_local(db_path=db_path, format=arguments["--format"])
elts = arguments["--atom"]

21
src/EMSL_local.py
View File

@ -252,19 +252,34 @@ class EMSL_local:
if average_mo_number:
print "WARNING DO NOT SUPPORT L COUNTING"
print "TREAD L FUNCTION NOT LIKE A SPECIAL ONE"
from src.parser import handle_f_dict
try:
f = handle_f_dict[self.format]
except KeyError:
str_ = " WARNING Cannot handle counting L function in this format"
print >> sys.stderr, str_
for name, description, atom_basis in info:
try:
atom_basis = f([atom_basis], self.get_list_symetry)
atom_basis = "\n\n".join(atom_basis)
except UnboundLocalError:
pass
nb_mo = 0
line = atom_basis.split("\n")
for type_, _, _ in self.get_list_symetry(line):
nb_mo += string_to_nb_mo(type_)
try:
dict_info[name][1] += nb_mo
dict_info[name][2] += 1.
except:
except KeyError:
dict_info[name] = [description, nb_mo, 1.]
# ~#~#~#~#~#~ #

1
src/parser.py
View File

@ -106,7 +106,6 @@ def handle_f_gamess_us(l_atom_basis, list_symetry):
"""
l_data = []
for atom_basis in l_atom_basis:
# Split the data in line