Input

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Cuby uses YAML language for the input files. To write an input file, following information is needed:

The input should follow the YAML syntax
The list of available keywords
For complex calculations, it is useful to know how cuby handles the separate sections of the input. This is decribed here.

Complex calculations

When the method inplemented in cuby consists of multiple calculations, they are defined in separate subsections of the input, while the keywords common for all these calculations are written at the root level (without indentation). A good example is a QM/MM calculation:

interface: QMMM
# root level keywords:

qmmm_method_lo:
  interface: foo

qmmm_method_hi:
  interface: bar