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Molecule declares extras dictionary as Dict[str, Any] but value can be None #303

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awvwgk opened this issue Feb 15, 2023 · 0 comments · Fixed by #305
Closed

Molecule declares extras dictionary as Dict[str, Any] but value can be None #303

awvwgk opened this issue Feb 15, 2023 · 0 comments · Fixed by #305

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@awvwgk
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awvwgk commented Feb 15, 2023

Describe the bug

The Molecule class declares the extras dictionary as Dict[str, Any] but initializes its value with None.

To Reproduce

>>> import qcelemental as qcel
>>> mol = qcel.models.Molecule(["H", "H"], [[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]])
>>> mol.extras
None

Expected behavior

An empty dictionary if extras are not initialized.

Additional context

An easy workaround is

>>> extras = mol.extras if mol.extras is not None else {}
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Make sure extras is initialized as dict for Molecule awvwgk/QCElemental
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@awvwgk