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

[Max Hoffmann]

Dear All,

I have a question regarding [1], where is says "The read_atoms()
method is equivalent to:"
Can you clarify, where this 'read_atoms' is precisely located? More
specifically, what is 'ABC'  in :

>>> atoms = ABC.read_atoms('si.abc')

Because: Following the text above 'ABC' would be the uninstantiated
calculator class.
Though I think such a constructor is uncommon in python. As a python user
I would expect to either have a read_atoms function as  in
ase.io.ABC.read_atoms('...') or
alternatively use the constructor like
ase.calculators.abc.ABC(read_atoms='si.abc').

Best,
Max.


[1] https://wiki.fysik.dtu.dk/ase/development/proposals/calculators.html


2013/1/28 John Kitchin <jkitchin at andrew.cmu.edu>:
>
>> * 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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Max J. Hoffmann
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