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PennyLaneAI / pennylane

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
https://pennylane.ai
Apache License 2.0
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Extending support for larger atomic numbers #5821

Closed obliviateandsurrender closed 2 months ago

obliviateandsurrender commented 3 months ago

Context: Currently, we support only first- or second-row elements of the periodic table for molecule and Hamiltonian constructions. This PR aims to push this limit to all the elements.

Description of the Change: Updates the atomic_numbers dictionary in the qchem/basis_data.py and adapts the qchem functionality with this update.

Benefits: We can support more elements by letting users use load_data=True keyword argument.

Possible Drawbacks: None

Related GitHub Issues:

codecov[bot] commented 3 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

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Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #5821 +/- ## ========================================= Coverage ? 99.65% ========================================= Files ? 427 Lines ? 40728 Branches ? 0 ========================================= Hits ? 40589 Misses ? 139 Partials ? 0 ```

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