EspressoProfile not working

ASE
1

Hello. I am trying to perform an adsorption study on calcite by hydrogen. I want to use the espresso calculator. But when I try to import EspressoProfile it shows an error.

from ase.calculators.espresso import Espresso, EspressoProfile
espresso_profile = EspressoProfile([“pw.x”])
calc = Espresso(profile=espresso_profile)

--------------------------------------------------------------------------- ImportError Traceback (most recent call last) Cell In[2], line 1 ----> 1 from ase.calculators.espresso import Espresso, EspressoProfile 3 espresso_profile = EspressoProfile([“pw.x”]) 4 calc = Espresso(profile=espresso_profile) ImportError: cannot import name ‘EspressoProfile’ from ‘ase.calculators.espresso’ (/Library/Frameworks/Python.framework/Versions/3.12/lib/python3.12/site-packages/ase/calculators/espresso.py)

How to solve this? I am using Jupyter Lab for compiling. Kindly help me to solve the problem.

2

Hi Saiyed,

you are probably using the last release version of ASE, installed with pip install ase. Unfortunately this is a bit out of date; people are working towards a new release but it has taken longer than hoped.

The EspressoProfile was added a little after the last release version was made. To install a “bleeding-edge” version of ASE from source, see the instructions here.