Allow floating point numbers for multiplicities

qcelemental/models/molecule.py

@@ -179,7 +179,7 @@ class Molecule(ProtoModel):
  description="Additional comments for this molecule. Intended for pure human/user consumption and clarity.",
  )
  molecular_charge: float = Field(0.0, description="The net electrostatic charge of the molecule.") # type: ignore
- molecular_multiplicity: int = Field(1, description="The total multiplicity of the molecule.") # type: ignore
+ molecular_multiplicity: Union[int, float] = Field(1, description="The total multiplicity of the molecule.") # type: ignore
 
  # Atom data
  masses_: Optional[Array[float]] = Field( # type: ignore
@@ -251,7 +251,7 @@ class Molecule(ProtoModel):
  "if not provided (and :attr:`~qcelemental.models.Molecule.fragments` are specified).",
  shape=["nfr"],
  )
- fragment_multiplicities_: Optional[List[int]] = Field( # type: ignore
+ fragment_multiplicities_: Optional[List[Union[int, float]]] = Field( # type: ignore
  None,
  description="The multiplicity of each fragment in the :attr:`~qcelemental.models.Molecule.fragments` list. The index of this "
  "list matches the 0-index indices of :attr:`~qcelemental.models.Molecule.fragments` list. Will be filled in based on a set of "
@@ -784,6 +784,14 @@ def get_hash(self):
  data = float_prep(data, CHARGE_NOISE)
  elif field == "molecular_charge":
  data = float_prep(data, CHARGE_NOISE)
+ elif field == "fragment_multiplicities":
+ if len(data) > 0 and isinstance(data[0], float):
+ raise RuntimeError(data)
+ data = float_prep(data, CHARGE_NOISE)
+ elif field == "molecular_multiplicity":
+ if isinstance(data, float):
+ raise RuntimeError(data)
+ data = float_prep(data, CHARGE_NOISE)
  elif field == "masses":
  data = float_prep(data, MASS_NOISE)