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

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RaphaelRobidas merged 1 commit into
cyllab:mainfrom
corcoted:corcoted
Jun 4, 2024
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Fix get_abs_basis_set when basis set is unknown and trust_me is True#17
RaphaelRobidas merged 1 commit into
cyllab:mainfrom
corcoted:corcoted

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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.
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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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