[ase-users] [ase-developers] ASE calculator interface proposal

[John Kitchin]

> * Restart
>
>> There is another use mode worth discussing. In the following example:
>>>
>>> myatoms = Atoms(..., ideal positions)
>>>
>>> calc = MyCalculator(arg1, atoms=myatoms, kwargs)
>>> # I greatly prefer this to myatoms.set_calculator(calc)
>>> atoms.get_potential_energy()
>>>
>>
>> I like that way of attaching the calculator to the atoms.  I'll put that
>> idea in the proposal.
>>
> >
> >> 1. The first time you run this, a calculation get run.
>
> As a personal preference :-), I do not like that heavy calculations get
> run when one creates an object (even though some GPAW functionality behaves
> this way), but that user has to explicitly request calculation by calling a
> function.
>

Maybe something above was unclear. No calculation is done until
atoms.get_potential_energy() is called.
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