LCPQ/EMSL_Basis_Set_Exchange_Local
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Merge pull request #7 from TApplencourt/master

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Add Pseudo
This commit is contained in:
Thomas Applencourt 2015-05-02 15:06:15 +02:00
commit fe1333152b
5 changed files with 7 additions and 5 deletions
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3
EMSL_api.py
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@ -58,7 +58,8 @@ if __name__ == '__main__':
if arguments["--db_path"]: if arguments["--db_path"]:
db_path = arguments["--db_path"] db_path = arguments["--db_path"]
else: else:
db_path = os.path.dirname(__file__) + "/db/GAMESS-US.db" db_path = os.path.join(os.path.dirname(os.path.realpath(__file__)),
"db/GAMESS-US.db")
# Check the db # Check the db
try: try:

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db/Pseudo.db
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5
src/EMSL_dump.py
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@ -76,8 +76,9 @@ class EMSL_dump:
return parser_dict.keys() return parser_dict.keys()
def dwl_basis_list_raw(self): def dwl_basis_list_raw(self):
"""Return the source code of the iframe """Return the source code of the iframe who contains the list of the
who contains the list of the basis set available""" basis set available
"""
print "Download all the name available in EMSL." print "Download all the name available in EMSL."
print "It can take some time.", print "It can take some time.",

2
src/EMSL_local.py
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@ -64,7 +64,7 @@ def checkSQLite3(db_path):
def cond_sql_or(table_name, l_value, glob=False): def cond_sql_or(table_name, l_value, glob=False):
"""Take a table_name, a list of value and create the sql 'or' commande """Take a table_name, a list of value and create the sql 'or' commande
for example : (elt = "Na" OR elt = "Mg"')""" for example : (elt = "Na" OR elt = "Mg")"""
opr = "GLOB" if glob else "=" opr = "GLOB" if glob else "="

2
src/parser_handler.py
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@ -4,7 +4,7 @@ import os
def get_dict_ele(): def get_dict_ele():
"""Return dict[atom]=[abreviation]""" """Return dict[atom]=[abreviation]"""
elt_path = os.path.dirname(sys.argv[0]) + "/src/misc/elts_abrev.dat" elt_path = os.path.join(os.path.dirname(sys.argv[0]), "/src/misc/elts_abrev.dat")
with open(elt_path, "r") as f: with open(elt_path, "r") as f:
data = f.readlines() data = f.readlines()