mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-31 19:23:42 +01:00
pep 8
This commit is contained in:
Thomas Applencourt
parent
a773c4ed06
commit
a7dba23654
@ -42,7 +42,8 @@ class EMSL_dump:
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self.db_path = db_path
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if format not in format_dict:
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print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(format)
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print >> sys.stderr, "Format {0} doesn't exist. Choose in:".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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@ -152,8 +153,6 @@ class EMSL_dump:
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return d
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# _____ _
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# / __ \ | |
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# | / \/_ __ ___ __ _| |_ ___
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@ -348,7 +348,7 @@ class EMSL_local:
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print >> sys.stderr, handle_f_dict.keys()
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sys.exit(1)
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else:
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l_atom_basis = f(l_atom_basis,self.get_list_symetry)
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l_atom_basis = f(l_atom_basis, self.get_list_symetry)
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# ~#~#~#~#~ #
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# C h e c k #
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156
src/parser.py
156
src/parser.py
@ -29,48 +29,48 @@ def get_dict_ele():
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# \_| (_| | | | (/_ _> _> |_| _>
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#
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def parse_basis_data_gamess_us(data, name, des, elts, debug=False):
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"""Parse the basis data raw html of gamess-us to get a nice tuple
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Return [name, description, [[ele, data_ele],...]]"""
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basis_data = []
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"""Parse the basis data raw html of gamess-us to get a nice tuple
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Return [name, description, [[ele, data_ele],...]]"""
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basis_data = []
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b = data.find("$DATA")
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e = data.find("$END")
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if (b == -1 or data.find("$DATA$END") != -1):
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if debug:
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print data
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raise Exception("WARNING not DATA")
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else:
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dict_replace = {"PHOSPHOROUS": "PHOSPHORUS",
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"D+": "E+",
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"D-": "E-"}
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b = data.find("$DATA")
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e = data.find("$END")
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if (b == -1 or data.find("$DATA$END") != -1):
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if debug:
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print data
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raise Exception("WARNING not DATA")
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else:
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dict_replace = {"PHOSPHOROUS": "PHOSPHORUS",
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"D+": "E+",
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"D-": "E-"}
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for k, v in dict_replace.iteritems():
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data = data.replace(k, v)
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for k, v in dict_replace.iteritems():
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data = data.replace(k, v)
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data = data[b + 5:e - 1].split('\n\n')
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data = data[b + 5:e - 1].split('\n\n')
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dict_ele = get_dict_ele()
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dict_ele = get_dict_ele()
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for (elt, data_elt) in zip(elts, data):
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for (elt, data_elt) in zip(elts, data):
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elt_long_th = dict_ele[elt.lower()]
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elt_long_exp = data_elt.split()[0].lower()
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elt_long_th = dict_ele[elt.lower()]
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elt_long_exp = data_elt.split()[0].lower()
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if "$" in data_elt:
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if debug:
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print "Eror",
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raise Exception("WARNING bad split")
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if "$" in data_elt:
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if debug:
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print "Eror",
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raise Exception("WARNING bad split")
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if elt_long_th == elt_long_exp:
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basis_data.append([elt, data_elt.strip()])
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else:
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if debug:
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print "th", elt_long_th
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print "exp", elt_long_exp
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print "abv", elt
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raise Exception("WARNING not a good ELEMENT")
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if elt_long_th == elt_long_exp:
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basis_data.append([elt, data_elt.strip()])
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else:
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if debug:
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print "th", elt_long_th
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print "exp", elt_long_exp
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print "abv", elt
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raise Exception("WARNING not a good ELEMENT")
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return [name, des, basis_data]
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return [name, des, basis_data]
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import os
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@ -90,70 +90,72 @@ format_dict = {"Gaussian94": None,
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"deMon2k": None,
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"AcesII": None}
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# _ _ _ _ _ _ _ _ _
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# _ _ _ _ _ _ _ _ _
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# | | | | | | | ( | ) | ( | )
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# | |_| | __ _ _ __ __| | | ___ V V| | V V
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# | _ |/ _` | '_ \ / _` | |/ _ \ | |
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# | | | | (_| | | | | (_| | | __/ | |____
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# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/
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# | |_| | __ _ _ __ __| | | ___ V V| | V V
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# | _ |/ _` | '_ \ / _` | |/ _ \ | |
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# | | | | (_| | | | | (_| | | __/ | |____
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# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/
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#
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#
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def handle_f_gamess_us(l_atom_basis, list_symetry):
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"""
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Read l_atom_basis, if "L" orbital before "D" one, split them into S and P
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"""
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"""
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Read l_atom_basis, if "L" orbital before "D" one, split them into S and P
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"""
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l_data = []
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l_data = []
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for atom_basis in l_atom_basis:
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for atom_basis in l_atom_basis:
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# Split the data in line
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l_line_raw = atom_basis.split("\n")
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l_line = [l_line_raw[0]]
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# l_line_raw[0] containt the name of the Atom
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# Split the data in line
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l_line_raw = atom_basis.split("\n")
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l_line = [l_line_raw[0]]
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# l_line_raw[0] containt the name of the Atom
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maybe_good_l = True
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maybe_good_l = True
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for symmetry, begin, end in list_symetry(l_line_raw):
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for symmetry, begin, end in list_symetry(l_line_raw):
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if maybe_good_l and symmetry in "L":
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if maybe_good_l and symmetry in "L":
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body_s = []
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body_p = []
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body_s = []
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body_p = []
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for i_l in l_line_raw[begin + 1:end]:
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for i_l in l_line_raw[begin + 1:end]:
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# one L => S & P
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a = i_l.split()
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# one L => S & P
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a = i_l.split()
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common = "{:>3}".format(a[0])
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common += "{:>15.7f}".format(float(a[1]))
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common = "{:>3}".format(a[0])
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common += "{:>15.7f}".format(float(a[1]))
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tail_s = common + "{:>23.7f}".format(float(a[2]))
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body_s.append(tail_s)
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tail_s = common + "{:>23.7f}".format(float(a[2]))
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body_s.append(tail_s)
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# Maybe only One coefficient for L function
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# I guess it mean S and L are equal
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try:
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tail_p = common + "{:>23.7f}".format(float(a[3]))
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except IndexError:
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tail_p = tail_s
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finally:
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body_p.append(tail_p)
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# Maybe only One coefficient for L function
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# I guess it mean S and L are equal
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try:
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tail_p = common + "{:>23.7f}".format(float(a[3]))
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except IndexError:
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tail_p = tail_s
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finally:
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body_p.append(tail_p)
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l_line += [l_line_raw[begin].replace("L", "S")]
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l_line += body_s
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l_line += [l_line_raw[begin].replace("L", "S")]
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l_line += body_s
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l_line += [l_line_raw[begin].replace("L", "P")]
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l_line += body_p
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else:
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l_line += l_line_raw[begin:end]
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l_line += [l_line_raw[begin].replace("L", "P")]
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l_line += body_p
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else:
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l_line += l_line_raw[begin:end]
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if symmetry not in ["S", "P", "L"]:
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maybe_good_l = False
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if symmetry not in ["S", "P", "L"]:
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maybe_good_l = False
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l_data.append("\n".join(l_line))
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l_data.append("\n".join(l_line))
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return l_data
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return l_data
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handle_f_dict = {"GAMESS-US": handle_f_gamess_us}
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