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defend harnesses against spec basis sets

Open loriab opened this issue 5 years ago • 0 comments

Hopefully soon, AtomicInput.model.basis will be able to take a string (e.g., 'cc-pvdz') or a whole BasisSet object like BSE would define. None of the harnesses are prepared to accept the latter at the moment, so a catch on that type with an InputError thrown needs to be added to all the harnesses.

loriab avatar Oct 12 '20 00:10 loriab