httk.atomistic.elements¶

Minimal periodic table for httk-atomistic.

Provides the IUPAC element symbols in atomic-number order and helpers to convert between a chemical symbol and its atomic number. The pseudo-symbols "X" (unknown element) and "vacancy" are deliberately not elements here; they are handled at the Species level.

Attributes¶

SYMBOLS

The 118 IUPAC element symbols in atomic-number order (SYMBOLS[0] is hydrogen).

Functions¶

`atomic_number`(symbol)	Return the atomic number of an element symbol.
`symbol_of`(z)	Return the element symbol for an atomic number.

Module Contents¶

httk.atomistic.elements.SYMBOLS: tuple[str, Ellipsis] = ('H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl',...[source]¶: The 118 IUPAC element symbols in atomic-number order (SYMBOLS[0] is hydrogen).

httk.atomistic.elements.atomic_number(symbol)[source]¶

Return the atomic number of an element symbol.

The pseudo-symbols "X" and "vacancy" are not elements here.

Parameters:: symbol (str) – The IUPAC element symbol.
Returns:: The element’s atomic number.
Raises:: ValueError – If symbol is not one of the 118 element symbols.
Return type:: int

httk.atomistic.elements.symbol_of(z)[source]¶

Return the element symbol for an atomic number.

Parameters:: z (int) – The atomic number in the range 1 through 118.
Returns:: The corresponding IUPAC element symbol.
Raises:: ValueError – If z is outside the range 1 through 118.
Return type:: str