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defend harnesses against spec basis sets #275

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loriab opened this issue Oct 12, 2020 · 0 comments
Open

defend harnesses against spec basis sets #275

loriab opened this issue Oct 12, 2020 · 0 comments
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loriab commented Oct 12, 2020

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.
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