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Merge branch 'master' into cancel-workflow-bump
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timmysilv authored Jan 18, 2023
2 parents e4311f5 + caf3227 commit 8588662
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1 change: 1 addition & 0 deletions doc/introduction/chemistry.rst
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Expand Up @@ -255,6 +255,7 @@ Utility functions
~pennylane.qchem.givens_decomposition
~pennylane.qchem.hf_state
~pennylane.import_operator
~pennylane.qchem.mol_data
~pennylane.qchem.read_structure

:html:`</div>`
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3 changes: 3 additions & 0 deletions doc/releases/changelog-dev.md
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Expand Up @@ -259,6 +259,9 @@

<h3>Documentation</h3>

* Added hyperlink text for an URL in the `qml.qchem.mol_data` docstring.
[(#3644)](https://github.com/PennyLaneAI/pennylane/pull/3644)

<h3>Bug fixes</h3>

* Fixed a bug in `qml.transforms.metric_tensor` where prefactors of operation generators were taken
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2 changes: 1 addition & 1 deletion pennylane/qchem/structure.py
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Expand Up @@ -422,7 +422,7 @@ def mol_data(identifier, identifier_type="name"):
repositories for information on chemical substances from which symbols and geometry can be
retrieved for a compound by its name, SMILES, InChI, InChIKey, or PubChem Compound ID (CID) to
build a molecule object for Hartree-Fock calculations. The retrieved atomic coordinates will be
converted to atomic units <https://en.wikipedia.org/wiki/Bohr_radius>__ for consistency.
converted to `atomic units <https://en.wikipedia.org/wiki/Bohr_radius>`__ for consistency.
Args:
identifier (str or int): compound's identifier as required by the PubChem database
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