[ase-users] QE calculator

[Tom Daff]

Hi Alexandra,

You will need at least version 3.15 of ase for the Espresso calculator. Depending on how you installed ase, you might need to `pip install --upgrade`. This version was only released a couple of weeks ago.

>>> import ase
>>> ase.__version__
'3.15.0'
>>> from ase.calculators.espresso import Espresso
>>> Espresso()
<ase.calculators.espresso.Espresso instance at 0x7fe901c3d560>


Tom




On 10/10/17 09:43, Alexandra Davila via ase-users wrote:
> hi ase users,
> 
> I want to use quantum espresso calculator:
> 
> from ase.calculators.espresso import Espresso
> 
> but I got:
> 
> from ase.calculators.espresso import ESPRESSO
> ModuleNotFoundError: No module named 'ase.calculators.espresso'
> 
> It worked for Vasp!
> 
> Thanks for your help!
> 
> 
> 
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