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: 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[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 "
@@ -397,7 +397,7 @@ def _populate_real(cls, v, values, **kwargs):
  v = np.array([True for _ in range(n)])
  return v
 
- @validator("fragment_charges_", "fragment_multiplicities_")
+ @validator("fragment_charges_")
  def _must_be_n_frag(cls, v, values, **kwargs):
  if "fragments_" in values and values["fragments_"] is not None:
  n = len(values["fragments_"])
@@ -407,6 +407,23 @@ def _must_be_n_frag(cls, v, values, **kwargs):
  )
  return v
 
+ @validator("fragment_multiplicities_")
+ def _must_be_n_frag_mult(cls, v, values, **kwargs):
+ if "fragments_" in values and values["fragments_"] is not None:
+ n = len(values["fragments_"])
+ if len(v) != n:
+ raise ValueError(
+ "Fragment Charges and Fragment Multiplicities must be same number of entries as Fragments"
+ )
+ int_ized_v = [(int(m) if m.is_integer() else m) for m in v]
+ return int_ized_v
+
+ @validator("molecular_multiplicity")
+ def _int_if_possible(cls, v, values, **kwargs):
+ if v.is_integer():
+ v = int(v)
+ return v
+
  @property
  def hash_fields(self):
  return [
@@ -478,7 +495,7 @@ def fragment_charges(self) -> List[float]:
  return fragment_charges
 
  @property
- def fragment_multiplicities(self) -> List[int]:
+ def fragment_multiplicities(self) -> List[float]:
  fragment_multiplicities = self.__dict__.get("fragment_multiplicities_")
  if fragment_multiplicities is None:
  fragment_multiplicities = [self.molecular_multiplicity]
@@ -783,6 +800,12 @@ 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)
 

qcelemental/molparse/chgmult.py

@@ -101,6 +101,8 @@ def validate_and_fill_chgmult(
  ------
  qcelemental.ValidationError
  When no solution to input arguments subject to the constraints below can be found.
+ TypeError
+ When fractional multiplicity is provided.
 
  Notes
  -----
@@ -300,6 +302,19 @@ def validate_and_fill_chgmult(
  log_brief = verbose >= 2 # TODO: Move back to 1
  text = []
 
+ def int_if_possible(val):
+ if isinstance(val, float) and val.is_integer():
+ return int(val)
+ else:
+ return val
+
+ molecular_multiplicity = int_if_possible(molecular_multiplicity)
+ fragment_multiplicities = [int_if_possible(m) for m in fragment_multiplicities]
+ if isinstance(molecular_multiplicity, float) or any(isinstance(m, float) for m in fragment_multiplicities):
+ raise TypeError(
+ f"validate_and_fill_chgmult() cannot handle fractional multiplicity. m: {molecular_multiplicity}, fm: {fragment_multiplicities}"
+ )
+
  felez = np.split(zeff, fragment_separators)
  nfr = len(felez)
  if log_full:

qcelemental/tests/test_molecule.py

@@ -734,3 +734,35 @@ def test_extras():
 
  mol = qcel.models.Molecule(symbols=["He"], geometry=[0, 0, 0], extras={"foo": "bar"})
  assert mol.extras["foo"] == "bar"
+
+
+@pytest.mark.parametrize(
+ "mult_in,mult_store,validate",
+ [
+ pytest.param(3, 3, False),
+ pytest.param(3, 3, True),
+ pytest.param(3.1, 3.1, False),
+ pytest.param(3.00001, 3.00001, False),
+ pytest.param(3.0, 3, False),
+ pytest.param(3.0, 3, True),
+ pytest.param(1, 1, False),
+ pytest.param(1, 1, True),
+ pytest.param(1.000000000000000000002, 1, False),
+ pytest.param(1.000000000000000000002, 1, True),
+ pytest.param(1.000000000000002, 1.000000000000002, False),
+ pytest.param(None, 1, False),
+ pytest.param(None, 1, True),
+ ],
+)
+def test_mol_multiplicity_types(mult_in, mult_store, validate):
+ # validate=False passes through pydantic validators. =True passes through molparse.
+ # fractional can only use =False route b/c molparse can't check the physics of chg/mult for float multiplicity.
+ if mult_in is None:
+ mol = qcel.models.Molecule(symbols=["He"], geometry=[0, 0, 0], validate=validate)
+ else:
+ mol = qcel.models.Molecule(
+ symbols=["He"], geometry=[0, 0, 0], validate=validate, molecular_multiplicity=mult_in
+ )
+
+ assert mult_store == mol.molecular_multiplicity
+ assert type(mult_store) is type(mol.molecular_multiplicity)