How to use the gc3pie.gc3apps.gamess.import-gmtkn24.Struct function in gc3pie

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github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Bi = Struct(name="Bismuth", symbol="Bi", nuclear_charge=83.0, weight=208.98040),
        Po = Struct(name="Polonium", symbol="Po", nuclear_charge=84.0, weight=209),
        At = Struct(name="Astatine", symbol="At", nuclear_charge=85.0, weight=210),
        Rn = Struct(name="Radon", symbol="Rn", nuclear_charge=86.0, weight=222),
        Fr = Struct(name="Francium", symbol="Fr", nuclear_charge=87.0, weight=223),
        Ra = Struct(name="Radium", symbol="Ra", nuclear_charge=88.0, weight=226),
        Ac = Struct(name="Actinium", symbol="Ac", nuclear_charge=89.0, weight=227),
        Th = Struct(name="Thorium", symbol="Th", nuclear_charge=90.0, weight=232.03806),
        Pa = Struct(name="Protactinium", symbol="Pa", nuclear_charge=91.0, weight=231.03588),
        U = Struct(name="Uranium", symbol="U", nuclear_charge=92.0, weight=238.02891),
        Np = Struct(name="Neptunium", symbol="Np", nuclear_charge=93.0, weight=237),
        Pu = Struct(name="Plutonium", symbol="Pu", nuclear_charge=94.0, weight=244),
        Am = Struct(name="Americium", symbol="Am", nuclear_charge=95.0, weight=243),
        Cm = Struct(name="Curium", symbol="Cm", nuclear_charge=96.0, weight=247),
        Bk = Struct(name="Berkelium", symbol="Bk", nuclear_charge=97.0, weight=247),
        Cf = Struct(name="Californium", symbol="Cf", nuclear_charge=98.0, weight=251),
        Es = Struct(name="Einsteinium", symbol="Es", nuclear_charge=99.0, weight=252),
        Fm = Struct(name="Fermium", symbol="Fm", nuclear_charge=100.0, weight=257),
        Md = Struct(name="Mendelevium", symbol="Md", nuclear_charge=101.0, weight=258),
        No = Struct(name="Nobelium", symbol="No", nuclear_charge=102.0, weight=259),
        Lr = Struct(name="Lawrencium", symbol="Lr", nuclear_charge=103.0, weight=262),
        Rf = Struct(name="Rutherfordium", symbol="Rf", nuclear_charge=104.0, weight=265),
        Db = Struct(name="Dubnium", symbol="Db", nuclear_charge=105.0, weight=268),
        Sg = Struct(name="Seaborgium", symbol="Sg", nuclear_charge=106.0, weight=271),
        Bh = Struct(name="Bohrium", symbol="Bh", nuclear_charge=107.0, weight=272),
        Hs = Struct(name="Hassium", symbol="Hs", nuclear_charge=108.0, weight=270),
        Mt = Struct(name="Meitnerium", symbol="Mt", nuclear_charge=109.0, weight=276),
        Ds = Struct(name="Darmstadtium", symbol="Ds", nuclear_charge=110.0, weight=281),
        Rg = Struct(name="Roentgenium", symbol="Rg", nuclear_charge=111.0, weight=280),
        Cn = Struct(name="Copernicium", symbol="Cn", nuclear_charge=112.0, weight=285),
        Uut = Struct(name="Ununtrium", symbol="Uut", nuclear_charge=113.0, weight=284),
        Uuq = Struct(name="Ununquadium", symbol="Uuq", nuclear_charge=114.0, weight=289),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Xe = Struct(name="Xenon", symbol="Xe", nuclear_charge=54.0, weight=131.293),
        Cs = Struct(name="Caesium", symbol="Cs", nuclear_charge=55.0, weight=132.9054519),
        Ba = Struct(name="Barium", symbol="Ba", nuclear_charge=56.0, weight=137.327),
        La = Struct(name="Lanthanum", symbol="La", nuclear_charge=57.0, weight=138.90547),
        Ce = Struct(name="Cerium", symbol="Ce", nuclear_charge=58.0, weight=140.116),
        Pr = Struct(name="Praseodymium", symbol="Pr", nuclear_charge=59.0, weight=140.90765),
        Nd = Struct(name="Neodymium", symbol="Nd", nuclear_charge=60.0, weight=144.242),
        Pm = Struct(name="Promethium", symbol="Pm", nuclear_charge=61.0, weight=145),
        Sm = Struct(name="Samarium", symbol="Sm", nuclear_charge=62.0, weight=150.36),
        Eu = Struct(name="Europium", symbol="Eu", nuclear_charge=63.0, weight=151.964),
        Gd = Struct(name="Gadolinium", symbol="Gd", nuclear_charge=64.0, weight=157.25),
        Tb = Struct(name="Terbium", symbol="Tb", nuclear_charge=65.0, weight=158.92535),
        Dy = Struct(name="Dysprosium", symbol="Dy", nuclear_charge=66.0, weight=162.500),
        Ho = Struct(name="Holmium", symbol="Ho", nuclear_charge=67.0, weight=164.93032),
        Er = Struct(name="Erbium", symbol="Er", nuclear_charge=68.0, weight=167.259),
        Tm = Struct(name="Thulium", symbol="Tm", nuclear_charge=69.0, weight=168.93421),
        Yb = Struct(name="Ytterbium", symbol="Yb", nuclear_charge=70.0, weight=173.054),
        Lu = Struct(name="Lutetium", symbol="Lu", nuclear_charge=71.0, weight=174.9668),
        Hf = Struct(name="Hafnium", symbol="Hf", nuclear_charge=72.0, weight=178.49),
        Ta = Struct(name="Tantalum", symbol="Ta", nuclear_charge=73.0, weight=180.94788),
        W = Struct(name="Tungsten", symbol="W", nuclear_charge=74.0, weight=183.84),
        Re = Struct(name="Rhenium", symbol="Re", nuclear_charge=75.0, weight=186.207),
        Os = Struct(name="Osmium", symbol="Os", nuclear_charge=76.0, weight=190.23),
        Ir = Struct(name="Iridium", symbol="Ir", nuclear_charge=77.0, weight=192.217),
        Pt = Struct(name="Platinum", symbol="Pt", nuclear_charge=78.0, weight=195.084),
        Au = Struct(name="Gold", symbol="Au", nuclear_charge=79.0, weight=196.966569),
        Hg = Struct(name="Mercury", symbol="Hg", nuclear_charge=80.0, weight=200.59),
        Tl = Struct(name="Thallium", symbol="Tl", nuclear_charge=81.0, weight=204.3833),
        Pb = Struct(name="Lead", symbol="Pb", nuclear_charge=82.0, weight=207.2),
        Bi = Struct(name="Bismuth", symbol="Bi", nuclear_charge=83.0, weight=208.98040),
        Po = Struct(name="Polonium", symbol="Po", nuclear_charge=84.0, weight=209),
        At = Struct(name="Astatine", symbol="At", nuclear_charge=85.0, weight=210),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Ho = Struct(name="Holmium", symbol="Ho", nuclear_charge=67.0, weight=164.93032),
        Er = Struct(name="Erbium", symbol="Er", nuclear_charge=68.0, weight=167.259),
        Tm = Struct(name="Thulium", symbol="Tm", nuclear_charge=69.0, weight=168.93421),
        Yb = Struct(name="Ytterbium", symbol="Yb", nuclear_charge=70.0, weight=173.054),
        Lu = Struct(name="Lutetium", symbol="Lu", nuclear_charge=71.0, weight=174.9668),
        Hf = Struct(name="Hafnium", symbol="Hf", nuclear_charge=72.0, weight=178.49),
        Ta = Struct(name="Tantalum", symbol="Ta", nuclear_charge=73.0, weight=180.94788),
        W = Struct(name="Tungsten", symbol="W", nuclear_charge=74.0, weight=183.84),
        Re = Struct(name="Rhenium", symbol="Re", nuclear_charge=75.0, weight=186.207),
        Os = Struct(name="Osmium", symbol="Os", nuclear_charge=76.0, weight=190.23),
        Ir = Struct(name="Iridium", symbol="Ir", nuclear_charge=77.0, weight=192.217),
        Pt = Struct(name="Platinum", symbol="Pt", nuclear_charge=78.0, weight=195.084),
        Au = Struct(name="Gold", symbol="Au", nuclear_charge=79.0, weight=196.966569),
        Hg = Struct(name="Mercury", symbol="Hg", nuclear_charge=80.0, weight=200.59),
        Tl = Struct(name="Thallium", symbol="Tl", nuclear_charge=81.0, weight=204.3833),
        Pb = Struct(name="Lead", symbol="Pb", nuclear_charge=82.0, weight=207.2),
        Bi = Struct(name="Bismuth", symbol="Bi", nuclear_charge=83.0, weight=208.98040),
        Po = Struct(name="Polonium", symbol="Po", nuclear_charge=84.0, weight=209),
        At = Struct(name="Astatine", symbol="At", nuclear_charge=85.0, weight=210),
        Rn = Struct(name="Radon", symbol="Rn", nuclear_charge=86.0, weight=222),
        Fr = Struct(name="Francium", symbol="Fr", nuclear_charge=87.0, weight=223),
        Ra = Struct(name="Radium", symbol="Ra", nuclear_charge=88.0, weight=226),
        Ac = Struct(name="Actinium", symbol="Ac", nuclear_charge=89.0, weight=227),
        Th = Struct(name="Thorium", symbol="Th", nuclear_charge=90.0, weight=232.03806),
        Pa = Struct(name="Protactinium", symbol="Pa", nuclear_charge=91.0, weight=231.03588),
        U = Struct(name="Uranium", symbol="U", nuclear_charge=92.0, weight=238.02891),
        Np = Struct(name="Neptunium", symbol="Np", nuclear_charge=93.0, weight=237),
        Pu = Struct(name="Plutonium", symbol="Pu", nuclear_charge=94.0, weight=244),
        Am = Struct(name="Americium", symbol="Am", nuclear_charge=95.0, weight=243),
        Cm = Struct(name="Curium", symbol="Cm", nuclear_charge=96.0, weight=247),
        Bk = Struct(name="Berkelium", symbol="Bk", nuclear_charge=97.0, weight=247),
        Cf = Struct(name="Californium", symbol="Cf", nuclear_charge=98.0, weight=251),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Cr = Struct(name="Chromium", symbol="Cr", nuclear_charge=24.0, weight=51.9961),
        Mn = Struct(name="Manganese", symbol="Mn", nuclear_charge=25.0, weight=54.938045),
        Fe = Struct(name="Iron", symbol="Fe", nuclear_charge=26.0, weight=55.845),
        Co = Struct(name="Cobalt", symbol="Co", nuclear_charge=27.0, weight=58.933195),
        Ni = Struct(name="Nickel", symbol="Ni", nuclear_charge=28.0, weight=58.6934),
        Cu = Struct(name="Copper", symbol="Cu", nuclear_charge=29.0, weight=63.546),
        Zn = Struct(name="Zinc", symbol="Zn", nuclear_charge=30.0, weight=65.38),
        Ga = Struct(name="Gallium", symbol="Ga", nuclear_charge=31.0, weight=69.723),
        Ge = Struct(name="Germanium", symbol="Ge", nuclear_charge=32.0, weight=72.64),
        As = Struct(name="Arsenic", symbol="As", nuclear_charge=33.0, weight=74.92160),
        Se = Struct(name="Selenium", symbol="Se", nuclear_charge=34.0, weight=78.96),
        Br = Struct(name="Bromine", symbol="Br", nuclear_charge=35.0, weight=79.904),
        Kr = Struct(name="Krypton", symbol="Kr", nuclear_charge=36.0, weight=83.798),
        Rb = Struct(name="Rubidium", symbol="Rb", nuclear_charge=37.0, weight=85.4678),
        Sr = Struct(name="Strontium", symbol="Sr", nuclear_charge=38.0, weight=87.62),
        Y = Struct(name="Yttrium", symbol="Y", nuclear_charge=39.0, weight=88.90585),
        Zr = Struct(name="Zirconium", symbol="Zr", nuclear_charge=40.0, weight=91.224),
        Nb = Struct(name="Niobium", symbol="Nb", nuclear_charge=41.0, weight=92.90638),
        Mo = Struct(name="Molybdenum", symbol="Mo", nuclear_charge=42.0, weight=95.96),
        Tc = Struct(name="Technetium", symbol="Tc", nuclear_charge=43.0, weight=98),
        Ru = Struct(name="Ruthenium", symbol="Ru", nuclear_charge=44.0, weight=101.07),
        Rh = Struct(name="Rhodium", symbol="Rh", nuclear_charge=45.0, weight=102.90550),
        Pd = Struct(name="Palladium", symbol="Pd", nuclear_charge=46.0, weight=106.42),
        Ag = Struct(name="Silver", symbol="Ag", nuclear_charge=47.0, weight=107.8682),
        Cd = Struct(name="Cadmium", symbol="Cd", nuclear_charge=48.0, weight=112.411),
        In = Struct(name="Indium", symbol="In", nuclear_charge=49.0, weight=114.818),
        Sn = Struct(name="Tin", symbol="Sn", nuclear_charge=50.0, weight=118.710),
        Sb = Struct(name="Antimony", symbol="Sb", nuclear_charge=51.0, weight=121.760),
        Te = Struct(name="Tellurium", symbol="Te", nuclear_charge=52.0, weight=127.60),
        I = Struct(name="Iodine", symbol="I", nuclear_charge=53.0, weight=126.90447),
        Xe = Struct(name="Xenon", symbol="Xe", nuclear_charge=54.0, weight=131.293),
        Cs = Struct(name="Caesium", symbol="Cs", nuclear_charge=55.0, weight=132.9054519),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Hg = Struct(name="Mercury", symbol="Hg", nuclear_charge=80.0, weight=200.59),
        Tl = Struct(name="Thallium", symbol="Tl", nuclear_charge=81.0, weight=204.3833),
        Pb = Struct(name="Lead", symbol="Pb", nuclear_charge=82.0, weight=207.2),
        Bi = Struct(name="Bismuth", symbol="Bi", nuclear_charge=83.0, weight=208.98040),
        Po = Struct(name="Polonium", symbol="Po", nuclear_charge=84.0, weight=209),
        At = Struct(name="Astatine", symbol="At", nuclear_charge=85.0, weight=210),
        Rn = Struct(name="Radon", symbol="Rn", nuclear_charge=86.0, weight=222),
        Fr = Struct(name="Francium", symbol="Fr", nuclear_charge=87.0, weight=223),
        Ra = Struct(name="Radium", symbol="Ra", nuclear_charge=88.0, weight=226),
        Ac = Struct(name="Actinium", symbol="Ac", nuclear_charge=89.0, weight=227),
        Th = Struct(name="Thorium", symbol="Th", nuclear_charge=90.0, weight=232.03806),
        Pa = Struct(name="Protactinium", symbol="Pa", nuclear_charge=91.0, weight=231.03588),
        U = Struct(name="Uranium", symbol="U", nuclear_charge=92.0, weight=238.02891),
        Np = Struct(name="Neptunium", symbol="Np", nuclear_charge=93.0, weight=237),
        Pu = Struct(name="Plutonium", symbol="Pu", nuclear_charge=94.0, weight=244),
        Am = Struct(name="Americium", symbol="Am", nuclear_charge=95.0, weight=243),
        Cm = Struct(name="Curium", symbol="Cm", nuclear_charge=96.0, weight=247),
        Bk = Struct(name="Berkelium", symbol="Bk", nuclear_charge=97.0, weight=247),
        Cf = Struct(name="Californium", symbol="Cf", nuclear_charge=98.0, weight=251),
        Es = Struct(name="Einsteinium", symbol="Es", nuclear_charge=99.0, weight=252),
        Fm = Struct(name="Fermium", symbol="Fm", nuclear_charge=100.0, weight=257),
        Md = Struct(name="Mendelevium", symbol="Md", nuclear_charge=101.0, weight=258),
        No = Struct(name="Nobelium", symbol="No", nuclear_charge=102.0, weight=259),
        Lr = Struct(name="Lawrencium", symbol="Lr", nuclear_charge=103.0, weight=262),
        Rf = Struct(name="Rutherfordium", symbol="Rf", nuclear_charge=104.0, weight=265),
        Db = Struct(name="Dubnium", symbol="Db", nuclear_charge=105.0, weight=268),
        Sg = Struct(name="Seaborgium", symbol="Sg", nuclear_charge=106.0, weight=271),
        Bh = Struct(name="Bohrium", symbol="Bh", nuclear_charge=107.0, weight=272),
        Hs = Struct(name="Hassium", symbol="Hs", nuclear_charge=108.0, weight=270),
        Mt = Struct(name="Meitnerium", symbol="Mt", nuclear_charge=109.0, weight=276),
        Ds = Struct(name="Darmstadtium", symbol="Ds", nuclear_charge=110.0, weight=281),
        Rg = Struct(name="Roentgenium", symbol="Rg", nuclear_charge=111.0, weight=280),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Nd = Struct(name="Neodymium", symbol="Nd", nuclear_charge=60.0, weight=144.242),
        Pm = Struct(name="Promethium", symbol="Pm", nuclear_charge=61.0, weight=145),
        Sm = Struct(name="Samarium", symbol="Sm", nuclear_charge=62.0, weight=150.36),
        Eu = Struct(name="Europium", symbol="Eu", nuclear_charge=63.0, weight=151.964),
        Gd = Struct(name="Gadolinium", symbol="Gd", nuclear_charge=64.0, weight=157.25),
        Tb = Struct(name="Terbium", symbol="Tb", nuclear_charge=65.0, weight=158.92535),
        Dy = Struct(name="Dysprosium", symbol="Dy", nuclear_charge=66.0, weight=162.500),
        Ho = Struct(name="Holmium", symbol="Ho", nuclear_charge=67.0, weight=164.93032),
        Er = Struct(name="Erbium", symbol="Er", nuclear_charge=68.0, weight=167.259),
        Tm = Struct(name="Thulium", symbol="Tm", nuclear_charge=69.0, weight=168.93421),
        Yb = Struct(name="Ytterbium", symbol="Yb", nuclear_charge=70.0, weight=173.054),
        Lu = Struct(name="Lutetium", symbol="Lu", nuclear_charge=71.0, weight=174.9668),
        Hf = Struct(name="Hafnium", symbol="Hf", nuclear_charge=72.0, weight=178.49),
        Ta = Struct(name="Tantalum", symbol="Ta", nuclear_charge=73.0, weight=180.94788),
        W = Struct(name="Tungsten", symbol="W", nuclear_charge=74.0, weight=183.84),
        Re = Struct(name="Rhenium", symbol="Re", nuclear_charge=75.0, weight=186.207),
        Os = Struct(name="Osmium", symbol="Os", nuclear_charge=76.0, weight=190.23),
        Ir = Struct(name="Iridium", symbol="Ir", nuclear_charge=77.0, weight=192.217),
        Pt = Struct(name="Platinum", symbol="Pt", nuclear_charge=78.0, weight=195.084),
        Au = Struct(name="Gold", symbol="Au", nuclear_charge=79.0, weight=196.966569),
        Hg = Struct(name="Mercury", symbol="Hg", nuclear_charge=80.0, weight=200.59),
        Tl = Struct(name="Thallium", symbol="Tl", nuclear_charge=81.0, weight=204.3833),
        Pb = Struct(name="Lead", symbol="Pb", nuclear_charge=82.0, weight=207.2),
        Bi = Struct(name="Bismuth", symbol="Bi", nuclear_charge=83.0, weight=208.98040),
        Po = Struct(name="Polonium", symbol="Po", nuclear_charge=84.0, weight=209),
        At = Struct(name="Astatine", symbol="At", nuclear_charge=85.0, weight=210),
        Rn = Struct(name="Radon", symbol="Rn", nuclear_charge=86.0, weight=222),
        Fr = Struct(name="Francium", symbol="Fr", nuclear_charge=87.0, weight=223),
        Ra = Struct(name="Radium", symbol="Ra", nuclear_charge=88.0, weight=226),
        Ac = Struct(name="Actinium", symbol="Ac", nuclear_charge=89.0, weight=227),
        Th = Struct(name="Thorium", symbol="Th", nuclear_charge=90.0, weight=232.03806),
        Pa = Struct(name="Protactinium", symbol="Pa", nuclear_charge=91.0, weight=231.03588),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
self.y = y
        self.z = z

    # see: http://www.chem.qmul.ac.uk/iupac/AtWt/index.html
    _DATA = UpcaseStruct(
        H = Struct(name="Hydrogen", symbol="H", nuclear_charge=1.0, weight=1.00794),
        He = Struct(name="Helium", symbol="He", nuclear_charge=2.0, weight=4.002602),
        Li = Struct(name="Lithium", symbol="Li", nuclear_charge=3.0, weight=6.941),
        Be = Struct(name="Beryllium", symbol="Be", nuclear_charge=4.0, weight=9.012182),
        B = Struct(name="Boron", symbol="B", nuclear_charge=5.0, weight=10.811),
        C = Struct(name="Carbon", symbol="C", nuclear_charge=6.0, weight=12.0107),
        N = Struct(name="Nitrogen", symbol="N", nuclear_charge=7.0, weight=14.0067),
        O = Struct(name="Oxygen", symbol="O", nuclear_charge=8.0, weight=15.9994),
        F = Struct(name="Fluorine", symbol="F", nuclear_charge=9.0, weight=18.9984032),
        Ne = Struct(name="Neon", symbol="Ne", nuclear_charge=10.0, weight=20.1797),
        Na = Struct(name="Sodium", symbol="Na", nuclear_charge=11.0, weight=22.98976928),
        Mg = Struct(name="Magnesium", symbol="Mg", nuclear_charge=12.0, weight=24.3050),
        Al = Struct(name="Aluminium", symbol="Al", nuclear_charge=13.0, weight=26.9815386),
        Si = Struct(name="Silicon", symbol="Si", nuclear_charge=14.0, weight=28.0855),
        P = Struct(name="Phosphorus", symbol="P", nuclear_charge=15.0, weight=30.973762),
        S = Struct(name="Sulfur", symbol="S", nuclear_charge=16.0, weight=32.065),
        Cl = Struct(name="Chlorine", symbol="Cl", nuclear_charge=17.0, weight=35.453),
        Ar = Struct(name="Argon", symbol="Ar", nuclear_charge=18.0, weight=39.948),
        K = Struct(name="Potassium", symbol="K", nuclear_charge=19.0, weight=39.0983),
        Ca = Struct(name="Calcium", symbol="Ca", nuclear_charge=20.0, weight=40.078),
        Sc = Struct(name="Scandium", symbol="Sc", nuclear_charge=21.0, weight=44.955912),
        Ti = Struct(name="Titanium", symbol="Ti", nuclear_charge=22.0, weight=47.867),
        V = Struct(name="Vanadium", symbol="V", nuclear_charge=23.0, weight=50.9415),
        Cr = Struct(name="Chromium", symbol="Cr", nuclear_charge=24.0, weight=51.9961),
        Mn = Struct(name="Manganese", symbol="Mn", nuclear_charge=25.0, weight=54.938045),
        Fe = Struct(name="Iron", symbol="Fe", nuclear_charge=26.0, weight=55.845),
        Co = Struct(name="Cobalt", symbol="Co", nuclear_charge=27.0, weight=58.933195),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Ni = Struct(name="Nickel", symbol="Ni", nuclear_charge=28.0, weight=58.6934),
        Cu = Struct(name="Copper", symbol="Cu", nuclear_charge=29.0, weight=63.546),
        Zn = Struct(name="Zinc", symbol="Zn", nuclear_charge=30.0, weight=65.38),
        Ga = Struct(name="Gallium", symbol="Ga", nuclear_charge=31.0, weight=69.723),
        Ge = Struct(name="Germanium", symbol="Ge", nuclear_charge=32.0, weight=72.64),
        As = Struct(name="Arsenic", symbol="As", nuclear_charge=33.0, weight=74.92160),
        Se = Struct(name="Selenium", symbol="Se", nuclear_charge=34.0, weight=78.96),
        Br = Struct(name="Bromine", symbol="Br", nuclear_charge=35.0, weight=79.904),
        Kr = Struct(name="Krypton", symbol="Kr", nuclear_charge=36.0, weight=83.798),
        Rb = Struct(name="Rubidium", symbol="Rb", nuclear_charge=37.0, weight=85.4678),
        Sr = Struct(name="Strontium", symbol="Sr", nuclear_charge=38.0, weight=87.62),
        Y = Struct(name="Yttrium", symbol="Y", nuclear_charge=39.0, weight=88.90585),
        Zr = Struct(name="Zirconium", symbol="Zr", nuclear_charge=40.0, weight=91.224),
        Nb = Struct(name="Niobium", symbol="Nb", nuclear_charge=41.0, weight=92.90638),
        Mo = Struct(name="Molybdenum", symbol="Mo", nuclear_charge=42.0, weight=95.96),
        Tc = Struct(name="Technetium", symbol="Tc", nuclear_charge=43.0, weight=98),
        Ru = Struct(name="Ruthenium", symbol="Ru", nuclear_charge=44.0, weight=101.07),
        Rh = Struct(name="Rhodium", symbol="Rh", nuclear_charge=45.0, weight=102.90550),
        Pd = Struct(name="Palladium", symbol="Pd", nuclear_charge=46.0, weight=106.42),
        Ag = Struct(name="Silver", symbol="Ag", nuclear_charge=47.0, weight=107.8682),
        Cd = Struct(name="Cadmium", symbol="Cd", nuclear_charge=48.0, weight=112.411),
        In = Struct(name="Indium", symbol="In", nuclear_charge=49.0, weight=114.818),
        Sn = Struct(name="Tin", symbol="Sn", nuclear_charge=50.0, weight=118.710),
        Sb = Struct(name="Antimony", symbol="Sb", nuclear_charge=51.0, weight=121.760),
        Te = Struct(name="Tellurium", symbol="Te", nuclear_charge=52.0, weight=127.60),
        I = Struct(name="Iodine", symbol="I", nuclear_charge=53.0, weight=126.90447),
        Xe = Struct(name="Xenon", symbol="Xe", nuclear_charge=54.0, weight=131.293),
        Cs = Struct(name="Caesium", symbol="Cs", nuclear_charge=55.0, weight=132.9054519),
        Ba = Struct(name="Barium", symbol="Ba", nuclear_charge=56.0, weight=137.327),
        La = Struct(name="Lanthanum", symbol="La", nuclear_charge=57.0, weight=138.90547),
        Ce = Struct(name="Cerium", symbol="Ce", nuclear_charge=58.0, weight=140.116),
        Pr = Struct(name="Praseodymium", symbol="Pr", nuclear_charge=59.0, weight=140.90765),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Si = Struct(name="Silicon", symbol="Si", nuclear_charge=14.0, weight=28.0855),
        P = Struct(name="Phosphorus", symbol="P", nuclear_charge=15.0, weight=30.973762),
        S = Struct(name="Sulfur", symbol="S", nuclear_charge=16.0, weight=32.065),
        Cl = Struct(name="Chlorine", symbol="Cl", nuclear_charge=17.0, weight=35.453),
        Ar = Struct(name="Argon", symbol="Ar", nuclear_charge=18.0, weight=39.948),
        K = Struct(name="Potassium", symbol="K", nuclear_charge=19.0, weight=39.0983),
        Ca = Struct(name="Calcium", symbol="Ca", nuclear_charge=20.0, weight=40.078),
        Sc = Struct(name="Scandium", symbol="Sc", nuclear_charge=21.0, weight=44.955912),
        Ti = Struct(name="Titanium", symbol="Ti", nuclear_charge=22.0, weight=47.867),
        V = Struct(name="Vanadium", symbol="V", nuclear_charge=23.0, weight=50.9415),
        Cr = Struct(name="Chromium", symbol="Cr", nuclear_charge=24.0, weight=51.9961),
        Mn = Struct(name="Manganese", symbol="Mn", nuclear_charge=25.0, weight=54.938045),
        Fe = Struct(name="Iron", symbol="Fe", nuclear_charge=26.0, weight=55.845),
        Co = Struct(name="Cobalt", symbol="Co", nuclear_charge=27.0, weight=58.933195),
        Ni = Struct(name="Nickel", symbol="Ni", nuclear_charge=28.0, weight=58.6934),
        Cu = Struct(name="Copper", symbol="Cu", nuclear_charge=29.0, weight=63.546),
        Zn = Struct(name="Zinc", symbol="Zn", nuclear_charge=30.0, weight=65.38),
        Ga = Struct(name="Gallium", symbol="Ga", nuclear_charge=31.0, weight=69.723),
        Ge = Struct(name="Germanium", symbol="Ge", nuclear_charge=32.0, weight=72.64),
        As = Struct(name="Arsenic", symbol="As", nuclear_charge=33.0, weight=74.92160),
        Se = Struct(name="Selenium", symbol="Se", nuclear_charge=34.0, weight=78.96),
        Br = Struct(name="Bromine", symbol="Br", nuclear_charge=35.0, weight=79.904),
        Kr = Struct(name="Krypton", symbol="Kr", nuclear_charge=36.0, weight=83.798),
        Rb = Struct(name="Rubidium", symbol="Rb", nuclear_charge=37.0, weight=85.4678),
        Sr = Struct(name="Strontium", symbol="Sr", nuclear_charge=38.0, weight=87.62),
        Y = Struct(name="Yttrium", symbol="Y", nuclear_charge=39.0, weight=88.90585),
        Zr = Struct(name="Zirconium", symbol="Zr", nuclear_charge=40.0, weight=91.224),
        Nb = Struct(name="Niobium", symbol="Nb", nuclear_charge=41.0, weight=92.90638),
        Mo = Struct(name="Molybdenum", symbol="Mo", nuclear_charge=42.0, weight=95.96),
        Tc = Struct(name="Technetium", symbol="Tc", nuclear_charge=43.0, weight=98),
        Ru = Struct(name="Ruthenium", symbol="Ru", nuclear_charge=44.0, weight=101.07),
        Rh = Struct(name="Rhodium", symbol="Rh", nuclear_charge=45.0, weight=102.90550),
github gc3pie / gc3pie / gc3pie / gc3apps / gamess / import-gmtkn24.py View on Github external
Rn = Struct(name="Radon", symbol="Rn", nuclear_charge=86.0, weight=222),
        Fr = Struct(name="Francium", symbol="Fr", nuclear_charge=87.0, weight=223),
        Ra = Struct(name="Radium", symbol="Ra", nuclear_charge=88.0, weight=226),
        Ac = Struct(name="Actinium", symbol="Ac", nuclear_charge=89.0, weight=227),
        Th = Struct(name="Thorium", symbol="Th", nuclear_charge=90.0, weight=232.03806),
        Pa = Struct(name="Protactinium", symbol="Pa", nuclear_charge=91.0, weight=231.03588),
        U = Struct(name="Uranium", symbol="U", nuclear_charge=92.0, weight=238.02891),
        Np = Struct(name="Neptunium", symbol="Np", nuclear_charge=93.0, weight=237),
        Pu = Struct(name="Plutonium", symbol="Pu", nuclear_charge=94.0, weight=244),
        Am = Struct(name="Americium", symbol="Am", nuclear_charge=95.0, weight=243),
        Cm = Struct(name="Curium", symbol="Cm", nuclear_charge=96.0, weight=247),
        Bk = Struct(name="Berkelium", symbol="Bk", nuclear_charge=97.0, weight=247),
        Cf = Struct(name="Californium", symbol="Cf", nuclear_charge=98.0, weight=251),
        Es = Struct(name="Einsteinium", symbol="Es", nuclear_charge=99.0, weight=252),
        Fm = Struct(name="Fermium", symbol="Fm", nuclear_charge=100.0, weight=257),
        Md = Struct(name="Mendelevium", symbol="Md", nuclear_charge=101.0, weight=258),
        No = Struct(name="Nobelium", symbol="No", nuclear_charge=102.0, weight=259),
        Lr = Struct(name="Lawrencium", symbol="Lr", nuclear_charge=103.0, weight=262),
        Rf = Struct(name="Rutherfordium", symbol="Rf", nuclear_charge=104.0, weight=265),
        Db = Struct(name="Dubnium", symbol="Db", nuclear_charge=105.0, weight=268),
        Sg = Struct(name="Seaborgium", symbol="Sg", nuclear_charge=106.0, weight=271),
        Bh = Struct(name="Bohrium", symbol="Bh", nuclear_charge=107.0, weight=272),
        Hs = Struct(name="Hassium", symbol="Hs", nuclear_charge=108.0, weight=270),
        Mt = Struct(name="Meitnerium", symbol="Mt", nuclear_charge=109.0, weight=276),
        Ds = Struct(name="Darmstadtium", symbol="Ds", nuclear_charge=110.0, weight=281),
        Rg = Struct(name="Roentgenium", symbol="Rg", nuclear_charge=111.0, weight=280),
        Cn = Struct(name="Copernicium", symbol="Cn", nuclear_charge=112.0, weight=285),
        Uut = Struct(name="Ununtrium", symbol="Uut", nuclear_charge=113.0, weight=284),
        Uuq = Struct(name="Ununquadium", symbol="Uuq", nuclear_charge=114.0, weight=289),
        Uup = Struct(name="Ununpentium", symbol="Uup", nuclear_charge=115.0, weight=288),
        Uuh = Struct(name="Ununhexium", symbol="Uuh", nuclear_charge=116.0, weight=293),
        Uuo = Struct(name="Ununoctium", symbol="Uuo", nuclear_charge=118.0, weight=294),