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Description
Is your feature request related to a problem? Please describe.
When staging new features in extras
like a lattice (see MolSSI/QCSchema#66), the extras
field is not included in the hash, making a molecule periodic box equivalent with a molecular system.
Describe the solution you'd like
Include the extras
dict in the molecule hash
Describe alternatives you've considered
Provide a way to add additional fields to the hash for a Molecule.
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