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Fix get_abs_basis_set when basis set is unknown and trust_me is True #17

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merged 1 commit into from
Jun 4, 2024

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Fixes a bug in utilities.get_abs_basis_set() that returned the last element of BASIS_SET_EXCHANGE_KEY, picked up from the preceding for loop, if basis_set is unknown and trust_me is True.

Fix utilities.get_abs_basis_set() so that an unknown basis_set is returned if trust_me is True.  Old version just returned the last element of BASIS_SET_EXCHANGE_KEY, picked up from the preceding for loop.
@RaphaelRobidas
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Sorry for the delay, I missed the notification.

Thanks for the fix!

@RaphaelRobidas RaphaelRobidas merged commit 06fc6c2 into cyllab:main Jun 4, 2024
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2 participants