ase KIM calculator

[Yonatan Kurniawan]

Hi, 

In the runner file in LatticeConstantCubicEnergy__TD_475411767977_005 test driver, I think it imports KIM calculator.

from ase.build import bulk
import scipy.optimize as opt
from ase.calculators.kim.kim import KIM
import numpy as np
import jinja2
import os
import json
import sys

I am wondering where I can find the KIM calculator module for ase. I am running kim-api 2.0 and ase 3.16.2.

Thank you.

Yonatan Kurniawan

[wenx...@umn.edu]

Hi Yonatan,

For the moment, you can find ASE that has the kim calculator at: https://gitlab.com/openkim/ase/tree/add-kimcalculator. You need to work with the "add-kimcalculator" branch. After checking out this branch, you can install ASE locally using the following command:

$ pip install -e .

The kim calculator is at: https://gitlab.com/openkim/ase/tree/add-kimcalculator/ase/calculators/kim

and you can find an example using this calculator at:

https://gitlab.com/openkim/ase/blob/add-kimcalculator/ase/test/kim/test_energy_forces_stress.py

Let me know if you have any questions.

Best,

Mingjian