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Include extras in get_hash function of Molecule #316

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awvwgk opened this issue Aug 2, 2023 · 0 comments
Open

Include extras in get_hash function of Molecule #316

awvwgk opened this issue Aug 2, 2023 · 0 comments

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@awvwgk
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awvwgk commented Aug 2, 2023

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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