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(→ int)	Return the atomic number (1-118) of an element symbol.
symbol_of(→ str)	Return the element symbol for the atomic number z (1-118).

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',...

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

httk.atomistic.elements.atomic_number(symbol: str) → int

Return the atomic number (1-118) of an element symbol.

Raises ValueError for anything that is not one of the 118 element symbols (in particular for the "X" and "vacancy" pseudo-symbols).

httk.atomistic.elements.symbol_of(z: int) → str

Return the element symbol for the atomic number z (1-118).

Raises ValueError for atomic numbers outside the 1-118 range.