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Floating point number allowed for molecular charge but not molecular multiplicity #317

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awvwgk opened this issue Aug 3, 2023 · 1 comment · May be fixed by #318
Open

Floating point number allowed for molecular charge but not molecular multiplicity #317

awvwgk opened this issue Aug 3, 2023 · 1 comment · May be fixed by #318

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@awvwgk
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awvwgk commented Aug 3, 2023

Describe the bug

QCElemental allows floating point numbers for molecular charges, however when computing the spin with the fractional electron there is no way to represent the molecular multiplicity with just an integer.

To Reproduce

import qcelemental as qcel
mol = qcel.models.Molecule(
    geometry=[0.0, 0.0, 0.5, 0.0, 0.0, -0.5],
    symbols=["H", "He"],
    molecular_charge=0.5,
    molecular_multiplicity=1.5,  # not possible
)

Expected behavior

Consistent behavior for specifying molecular charge and molecular multiplicity.

Additional context

@awvwgk awvwgk linked a pull request Aug 3, 2023 that will close this issue
2 tasks
@loriab
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loriab commented Aug 8, 2023

I'll make sure to bring this up to @bennybp to see if the database is ready for a type change.

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2 participants