[ase-users] Atoms object

[Otto Kohulák]

Hello,

I am storing it through ase.calculators.singlepoint object and i think it
is the best way.

you make a calculator that yields desired values of whatever you want

Regards,

Otto

2014-11-16 19:51 GMT+01:00 Eric Smoll <ericsmoll at gmail.com>:

> Hello ASE users,
>
> I am interested in storing force information in an atoms object. What is
> the preferred way to do this? The "set_array" method? In the Atoms class, I
> see the momenta set as follows:
>
> self.set_array('momenta', momenta, float, (3,))
>
>
> My attempts to make use of this method fail:
>
> >>> test=np.arange(9).reshape((3,3))
> >>> test
> array([[0, 1, 2],
>        [3, 4, 5],
>        [6, 7, 8]])
> >>> a.set_array('test', test, float, (3,3))
> ValueError: Array has wrong length: 3 != 0.
>
>
> Best
> Eric
>
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