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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
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@ -5,7 +5,6 @@ import time
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import sqlite3
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import sqlite3
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from collections import OrderedDict
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from collections import OrderedDict
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from src.parser_handler import format_dict
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def install_with_pip(name):
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def install_with_pip(name):
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@ -40,21 +39,11 @@ class EMSL_dump:
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def __init__(self, db_path=None, format="GAMESS-US", contraction="True"):
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def __init__(self, db_path=None, format="GAMESS-US", contraction="True"):
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if format not in format_dict:
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from src.parser_handler import get_parser_function
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print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(
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from src.parser_handler import check_format
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format)
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print >> sys.stderr, format_dict.keys()
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sys.exit(1)
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else:
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self.format = format
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if format_dict[self.format]:
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self.format = check_format(format)
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self.parser = format_dict[self.format]
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self.parser = get_parser_function(self.format)
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else:
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print >> sys.stderr, "We have no parser for this format"
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print >> sys.stderr, "Fill free to Fock /pull request"
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print >> sys.stderr, "You just need to add a function like"
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print >> sys.stderr, "'parse_basis_data_gamess_us' to parse you'r format"
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if db_path:
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if db_path:
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self.db_path = db_path
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self.db_path = db_path
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@ -75,7 +64,8 @@ class EMSL_dump:
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def get_list_format(self):
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def get_list_format(self):
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"""List all the format available in EMSL"""
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"""List all the format available in EMSL"""
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return format_dict
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from src.parser_handler import parser_dict
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return parser_dict.keys()
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def set_db_path(self, path):
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def set_db_path(self, path):
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"""Define the database path"""
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"""Define the database path"""
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@ -29,8 +29,9 @@ from src.parser.gaussian94 import parse_basis_data_gaussian94
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from src.parser.nwchem import parse_basis_data_nwchem
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from src.parser.nwchem import parse_basis_data_nwchem
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format_dict = {"Gaussian94": parse_basis_data_gaussian94,
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parser_dict = {"Gaussian94": parse_basis_data_gaussian94,
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"GAMESS-US": parse_basis_data_gamess_us,
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"GAMESS-US": parse_basis_data_gamess_us,
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"NWChem": parse_basis_data_nwchem,
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"GAMESS-UK": None,
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"GAMESS-UK": None,
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"Turbomole": None,
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"Turbomole": None,
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"TX93": None,
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"TX93": None,
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@ -43,8 +44,34 @@ format_dict = {"Gaussian94": parse_basis_data_gaussian94,
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"Dalton": None,
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"Dalton": None,
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"deMon-KS": None,
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"deMon-KS": None,
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"deMon2k": None,
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"deMon2k": None,
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"AcesII": None,
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"AcesII": None}
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"NWChem": parse_basis_data_nwchem}
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def check_format(format):
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try:
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parser_dict[format]
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except KeyError:
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str_ = ["This format ({0}) is not available in EMSL".format(format),
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"EMSL provide this list : {0}".format(parser_dict.keys())]
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print >> sys.stderr, "\n".join(str_)
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sys.exit(1)
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else:
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return format
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def get_parser_function(format):
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if not parser_dict[format]:
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list_parser = [k for k, v in parser_dict.iteritems() if v]
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str_ = ["We have no parser for this format {0}".format(format),
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"We only support {0}".format(list_parser),
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"Fill free to Fock /pull request",
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"You just need to add a function like this one:",
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"'src.pars.gamess_us.parse_basis_data_gamess_us'"]
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print >> sys.stderr, "\n".join(str_)
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sys.exit(1)
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else:
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return parser_dict[format]
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# _____ _ _ _ _
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# _____ _ _ _ _
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# / ___| | | | (_) | |
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# / ___| | | | (_) | |
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@ -78,7 +105,8 @@ def get_symmetry_function(format):
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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sys.exit(1)
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return f
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else:
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return f
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# _ _ _ _ _ _ _ _ _ ______ _ _
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# _ _ _ _ _ _ _ _ _ ______ _ _
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# | | | | | | | ( | ) | ( | ) | _ (_) | |
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# | | | | | | | ( | ) | ( | ) | _ (_) | |
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@ -106,4 +134,5 @@ def get_handle_l_function(format):
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print >> sys.stderr, "You need to add a function in handle_l_dict"
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print >> sys.stderr, "You need to add a function in handle_l_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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sys.exit(1)
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return f
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else:
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return f
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