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cyllab / ccinput

Computational Chemistry Input Generator
https://ccinput.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Fix get_abs_basis_set when basis set is unknown and trust_me is True #17

Closed corcoted closed 5 months ago

corcoted commented 5 months ago

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.

RaphaelRobidas commented 5 months ago

Sorry for the delay, I missed the notification.

Thanks for the fix!