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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163 stars 79 forks source link

defend harnesses against spec basis sets #275

Open loriab opened 3 years ago

loriab commented 3 years ago

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.