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Add QCSchema Basis #280

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wilhadams
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This adds the QCSchema basis load_one and dump_one. I wouldn't ever use this schema over the Basis Set Exchange's basis schema, which is just slightly incompatible with this schema for unknown reasons. In future it would probably be better to use the BSE python module for converting basis set data.

@tovrstra
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if "ecp_electrons" in center_data[center]:
ecp_electrons = center["ecp_electrons"]
else:
ecp_electrons = 0
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ecp_electrons is not used.

)
angmoms = shell["angular_momentum"]
exps = np.array(shell["exponents"])
coeffs = np.array([[x for x in segment] for segment in shell["coefficients"]])
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May be simplified?

Suggested change
coeffs = np.array([[x for x in segment] for segment in shell["coefficients"]])
coeffs = np.array(shell["coefficients"])

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@wilhadams Thanks for the PR. Please let me know if you'd like me to review it a more in depth.

@tovrstra tovrstra mentioned this pull request Jul 8, 2024
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2 participants