ase KIM calculator

OpenKIM
1

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 optfrom 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

2

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