MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Optimization + Singlepoint workflow #748

Open bennybp opened 10 months ago

bennybp commented 10 months ago

A singlepoint calculation following an optimization is a very common use case. If we don't want to implement a generic workflow engine (which I'm not particularly fond of doing), having this as its own service/calculation type could cover most use cases.

Supersedes #554