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