10
0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-10-31 19:23:42 +01:00
EMSL_Basis_Set_Exchange_Local/EMSL_api.py
2015-03-17 15:39:51 +01:00

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()))