EnergyData() — create a new set of objective function parameters

EnergyData(copy=None, **kwargs)

This creates a new EnergyData object. The object will have the default parameters. You can, however, specify any of these parameters when you create the object:

edat = EnergyData(contact_shell=7.0)

Alternatively, you can set parameters in an existing object:

edat.contact_shell = 7.0

Many commands use EnergyData objects. However, for convenience, the Environ class also contains an EnergyData object, as Environ.edat. This is used as the default if you do not give an EnergyData parameter, so you can set this to change the objective function used by all functions:

env = Environ()
env.edat.contact_shell = 7.0