Adding a Calculation Type

In QMzyme, CalculateModel contains all methods used to define a calculation type, its details, and assign it to a region. When a calculation class (Ex., QM_Method) is assigned to a region using its parent class (CalculationBase) method, .assign_to_region() and the calculation type is then recorded in CalculateModel. This is required to enable GenerateModel to automate writing of calculation input files, because Writer will be able to read the CalculateModel data and decide what writer class to call (assuming there is a writer class that corresponds to your new calculation type!). See Adding a Writer to learn more.

See General Guidance for general guidance on contributing to QMzyme to get started.