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Allow floating point numbers for multiplicities #318

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Allow floating point numbers for multiplicities #318

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506c791
Allow floating point numbers for multiplicities
awvwgk Aug 3, 2023
0106856
test float mult
loriab Sep 30, 2023
d623d5f
Merge branch 'MolSSI:master' into multiplicity
awvwgk Jan 15, 2024
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10 changes: 8 additions & 2 deletions qcelemental/models/molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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 "
Expand Down Expand Up @@ -784,6 +784,12 @@ 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 any(isinstance(value, float) for value in data):
data = float_prep(data, CHARGE_NOISE)
elif field == "molecular_multiplicity":
if isinstance(data, float):
data = float_prep(data, CHARGE_NOISE)
elif field == "masses":
data = float_prep(data, MASS_NOISE)

Expand Down