httk.atomistic.models.formula.formulatype

The canonical anonymous chemical-formula value class.

Classes

Formulatype

Store a strictly canonical OPTIMADE anonymous chemical formula.

Module Contents

class httk.atomistic.models.formula.formulatype.Formulatype(backend, **hints)[source]

Bases: httk.atomistic.models.formula.backend.ChemicalFormulaBackend, str

Store a strictly canonical OPTIMADE anonymous chemical formula.

The canonical class name is Formulatype; the legacy AnonymousFormula name remains available as an alias.

Parameters:

formula – The canonical anonymous formula text.

property is_anonymous: bool

Return whether the formula uses anonymous labels.

property amounts: tuple[tuple[str, fractions.Fraction], ...]

Return the anonymous coefficients as exact amounts.