This PR adds the to_tasks method to datasets allowing them to be converted to QCEngine inputs as an alternative to QCFractal inputs. So far we support single-point calculations and optimizations until torsiondrives are supported in QCEngine.
I have also reworked some QC attributes like SCF maxiter into the QC spec out of the dataset in preparation for the split of QCSpec into MMSpec and MLSpec so that the validation is more precise.
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3 years ago
Description
This PR adds the
to_tasksmethod to datasets allowing them to be converted to QCEngine inputs as an alternative to QCFractal inputs. So far we support single-point calculations and optimizations until torsiondrives are supported in QCEngine.I have also reworked some QC attributes like SCF maxiter into the QC spec out of the dataset in preparation for the split of QCSpec into MMSpec and MLSpec so that the validation is more precise.
Todos
Notable points that this PR has either accomplished or will accomplish.
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