import logging LOGGER = logging.getLogger("nomad") """List of atomic symbols in order.""" _symbols = [ '', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr' ] """Dict of atomic symbols with their atomic number""" _numbers = { 'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, 'Sr': 38, 'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54, 'Cs': 55, 'Ba': 56, 'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, 'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71, 'Hf': 72, 'Ta': 73, 'W': 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, 'Po': 84, 'At': 85, 'Rn': 86, 'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103, } def get_atom_number(symbol): """Given an element symbol, return the atomic number (number of protons). Args: symbol(str): The atomic symbol for the given element. Returns: The atomic number (number of protons) of the element. If no species could be found, returns None. """ number = _numbers.get(symbol) if number is None: raise KeyError("The element symbol '{}' is not valid. Remember to use the capitalized form of the name.".format(symbol)) return number def get_atom_symbol(number): """Given an atomic number, returns the symbol for that element. Args: number(int): The atomic number (number of protons) of the element. Returns: The atomic symbol for the given element. If no species could be found, returns None. """ try: symbol = _symbols[number] except IndexError: raise IndexError("No element with atomic number '{}'.".format(number)) return symbol