LCPQ/EMSL_Basis_Set_Exchange_Local
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This commit is contained in:
Anthony Scemama 2014-11-12 15:35:31 +01:00
parent 581677574f
commit b6a02bcd20
2 changed files with 48 additions and 11 deletions
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34
EMSL_api.py
View File

@ -4,29 +4,39 @@
"""EMSL Api. """EMSL Api.
Usage: Usage:
EMSL_api.py get_basis <db_path> EMSL_api.py get_list_basis <db_path>
EMSL_api.py get_list_elements <db_path> <basis_name> EMSL_api.py get_list_elements <db_path> <basis_name>
EMSL_api.py get_basis_data <db_path> <basis_name> <elts>... EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
EMSL_api.py create_db <db_path> <format> <contraction> EMSL_api.py get_list_formats
EMSL_api.py create_db <db_path> <format> [--no-contraction]
EMSL_api.py (-h | --help) EMSL_api.py (-h | --help)
EMSL_api.py --version EMSL_api.py --version
Options: Options:
-h --help Show this screen. -h --help Show this screen.
--version Show version. --version Show version.
--no-contraction Basis functions are not contracted
<db_path> is the path to the SQLite3 file containing the Basis sets.
""" """
version="0.1.1"
import sys import sys
sys.path.append('./src/') sys.path.append('./src/')
from docopt import docopt from docopt import docopt
from EMS_utility import EMSL_dump from EMSL_utility import EMSL_dump
from EMS_utility import EMSL_local from EMSL_utility import format_dict
from EMSL_utility import EMSL_local
if __name__ == '__main__': if __name__ == '__main__':
arguments = docopt(__doc__, version='EMSL Api 0.1')
if arguments["get_basis"]: arguments = docopt(__doc__, version='EMSL Api '+version)
print arguments
if arguments["get_list_basis"]:
db_path = arguments["<db_path>"] db_path = arguments["<db_path>"]
e = EMSL_local(db_path=db_path) e = EMSL_local(db_path=db_path)
@ -54,13 +64,21 @@ if __name__ == '__main__':
l = e.get_basis(basis_name, elts) l = e.get_basis(basis_name, elts)
for i in l: for i in l:
print i,'\n'
elif arguments["get_list_formats"]:
for i in format_dict:
print i print i
elif arguments["create_db"]: elif arguments["create_db"]:
db_path = arguments["<db_path>"] db_path = arguments["<db_path>"]
format = arguments["<format>"] format = arguments["<format>"]
contraction = arguments["<contraction>"] if format not in format_dict:
print "Format %s doesn't exist. Run get_list_formats to get the list of formats."%(format)
sys.exit(1)
contraction = not arguments["--no-contraction"]
print "go" print "go"
e = EMSL_dump(db_path=db_path, format=format, contraction=contraction) e = EMSL_dump(db_path=db_path, format=format_dict[format], contraction=contraction)
e.new_db() e.new_db()

21
src/EMSL_utility.py
View File

@ -10,7 +10,7 @@ class EMSL_dump:
def __init__(self, db_path=None, format="GAMESS-US", contraction="True"): def __init__(self, db_path=None, format="GAMESS-US", contraction="True"):
self.db_path = db_path self.db_path = db_path
self.format = format self.format = format
self.contraction = contraction self.contraction = str(contraction)
import requests import requests
self.requests = requests self.requests = requests
@ -184,6 +184,25 @@ class EMSL_local:
conn.close() conn.close()
return d return d
format_dict = \
{
"g94": "Gaussian94" ,
"gamess-us": "GAMESS-US" ,
"gamess-uk": "GAMESS-UK" ,
"turbomole": "Turbomole" ,
"tx93" : "TX93" ,
"molpro" : "Molpro" ,
"molproint" : "MolproInt" ,
"hondo" : "Hondo" ,
"supermolecule" : "SuperMolecule" ,
"molcas" : "Molcas" ,
"hyperchem" : "HyperChem" ,
"dalton" : "Dalton" ,
"demon-ks" : "deMon-KS" ,
"demon2k" : "deMon2k" ,
"aces2" : "AcesII" ,
}
if __name__ == "__main__": if __name__ == "__main__":
e = EMSL_local(db_path="EMSL.db") e = EMSL_local(db_path="EMSL.db")