mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-31 19:23:42 +01:00
172 lines
5.7 KiB
Python
Executable File
172 lines
5.7 KiB
Python
Executable File
#!/usr/bin/env python
|
|
# -*- coding: utf-8 -*-
|
|
|
|
"""EMSL Api.
|
|
|
|
Usage:
|
|
EMSL_api.py list_basis [--basis=<basis_name>...]
|
|
[--atom=<atom_name>...]
|
|
[--db_path=<db_path>]
|
|
[--average_mo_number]
|
|
EMSL_api.py list_atoms --basis=<basis_name>
|
|
[--db_path=<db_path>]
|
|
EMSL_api.py get_basis_data --basis=<basis_name>
|
|
[--atom=<atom_name>...]
|
|
[--db_path=<db_path>]
|
|
[(--save [--path=<path>])]
|
|
[--check=<program_name>]
|
|
[--treat_l]
|
|
EMSL_api.py list_formats
|
|
EMSL_api.py create_db --db_path=<db_path>
|
|
--format=<format>
|
|
[--no-contraction]
|
|
EMSL_api.py (-h | --help)
|
|
EMSL_api.py --version
|
|
|
|
Options:
|
|
-h --help Show this screen.
|
|
--version Show version.
|
|
--no-contraction Basis functions are not contracted
|
|
|
|
<db_path> is the path to the SQLite3 file containing the Basis sets.
|
|
By default is $EMSL_API_ROOT/db/Gausian_uk.db
|
|
|
|
Example of use:
|
|
./EMSL_api.py list_basis --atom Al --atom U
|
|
./EMSL_api.py list_basis --atom S --basis 'cc-pV*' --average_mo_number
|
|
./EMSL_api.py list_atoms --basis ANO-RCC
|
|
./EMSL_api.py get_basis_data --basis 3-21++G*
|
|
"""
|
|
|
|
version = "0.8.1"
|
|
|
|
import os
|
|
|
|
from src.misc.docopt import docopt
|
|
from src.EMSL_dump import EMSL_dump
|
|
from src.EMSL_local import EMSL_local, checkSQLite3
|
|
|
|
if __name__ == '__main__':
|
|
|
|
arguments = docopt(__doc__, version='EMSL Api ' + version)
|
|
|
|
# ___
|
|
# | ._ o _|_
|
|
# _|_ | | | |_
|
|
#
|
|
|
|
if arguments["--db_path"]:
|
|
db_path = arguments["--db_path"]
|
|
else:
|
|
db_path = os.path.dirname(__file__) + "/db/Gamess-us.db"
|
|
|
|
# Check the db
|
|
try:
|
|
if not(arguments['create_db']):
|
|
db_path, db_path_changed = checkSQLite3(db_path)
|
|
except:
|
|
raise
|
|
|
|
# _ _ _ ______ _
|
|
# | | (_) | | | ___ \ (_)
|
|
# | | _ ___| |_ | |_/ / __ _ ___ _ ___
|
|
# | | | / __| __| | ___ \/ _` / __| / __|
|
|
# | |___| \__ \ |_ | |_/ / (_| \__ \ \__ \
|
|
# \_____/_|___/\__| \____/ \__,_|___/_|___/
|
|
|
|
if arguments["list_basis"]:
|
|
e = EMSL_local(db_path=db_path)
|
|
|
|
l = e.list_basis_available(arguments["--atom"],
|
|
arguments["--basis"],
|
|
arguments["--average_mo_number"])
|
|
|
|
if arguments["--average_mo_number"]:
|
|
for name, des, avg in l:
|
|
print "- '{}' ({}) || {:<50}".format(name, avg, des)
|
|
else:
|
|
for name, des in l:
|
|
print "- '{}' || {:<50}".format(name, des)
|
|
|
|
# _ _ _ _____ _ _
|
|
# | | (_) | | | ___| | | |
|
|
# | | _ ___| |_ | |__ | | ___ _ __ ___ ___ _ __ | |_ ___
|
|
# | | | / __| __| | __|| |/ _ \ '_ ` _ \ / _ \ '_ \| __/ __|
|
|
# | |___| \__ \ |_ | |___| | __/ | | | | | __/ | | | |_\__ \
|
|
# \_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/
|
|
elif arguments["list_atoms"]:
|
|
e = EMSL_local(db_path=db_path)
|
|
|
|
basis_name = arguments["--basis"]
|
|
l = e.get_list_element_available(basis_name)
|
|
print ", ".join(l)
|
|
|
|
# ______ _ _ _
|
|
# | ___ \ (_) | | | |
|
|
# | |_/ / __ _ ___ _ ___ __| | __ _| |_ __ _
|
|
# | ___ \/ _` / __| / __| / _` |/ _` | __/ _` |
|
|
# | |_/ / (_| \__ \ \__ \ | (_| | (_| | || (_| |
|
|
# \____/ \__,_|___/_|___/ \__,_|\__,_|\__\__,_|
|
|
elif arguments["get_basis_data"]:
|
|
e = EMSL_local(db_path=db_path)
|
|
basis_name = arguments["--basis"][0]
|
|
elts = arguments["--atom"]
|
|
|
|
l_atom_basis = e.get_basis(basis_name, elts,
|
|
arguments["--treat_l"],
|
|
arguments["--check"])
|
|
# Add separation between atoms, and a empty last line
|
|
str_ = "\n\n".join(l_atom_basis) + "\n"
|
|
|
|
if arguments["--save"]:
|
|
|
|
if arguments["--path"]:
|
|
path = arguments["--path"]
|
|
else:
|
|
# The defaut path is bais
|
|
path = "_".join([basis_name, ".".join(elts)])
|
|
path = "/tmp/" + path + ".bs"
|
|
|
|
with open(path, 'w') as f:
|
|
f.write(str_ + "\n")
|
|
print path
|
|
else:
|
|
print str_
|
|
|
|
# _ _ _ __ _
|
|
# | | (_) | | / _| | |
|
|
# | | _ ___| |_ | |_ ___ _ __ _ __ ___ __ _| |_ ___
|
|
# | | | / __| __| | _/ _ \| '__| '_ ` _ \ / _` | __/ __|
|
|
# | |___| \__ \ |_ | || (_) | | | | | | | | (_| | |_\__ \
|
|
# \_____/_|___/\__| |_| \___/|_| |_| |_| |_|\__,_|\__|___/
|
|
elif arguments["list_formats"]:
|
|
e = EMSL_dump()
|
|
for i in e.get_list_format():
|
|
print i
|
|
|
|
# _____ _ _ _
|
|
# / __ \ | | | | |
|
|
# | / \/_ __ ___ __ _| |_ ___ __| | |__
|
|
# | | | '__/ _ \/ _` | __/ _ \ / _` | '_ \
|
|
# | \__/\ | | __/ (_| | || __/ | (_| | |_) |
|
|
# \____/_| \___|\__,_|\__\___| \__,_|_.__/
|
|
elif arguments["create_db"]:
|
|
db_path = arguments["--db_path"]
|
|
format = arguments["--format"]
|
|
|
|
contraction = not arguments["--no-contraction"]
|
|
|
|
e = EMSL_dump(db_path=db_path,
|
|
format=format,
|
|
contraction=contraction)
|
|
e.new_db()
|
|
|
|
# _
|
|
# / | _ _. ._ o ._ _
|
|
# \_ | (/_ (_| | | | | | (_|
|
|
# _|
|
|
|
|
# Clean up on exit
|
|
if not(arguments['create_db']) and db_path_changed:
|
|
os.system("rm -f /dev/shm/%d.db" % (os.getpid()))
|