Kim calculator problem

ASE
,
1

Hi,
I am trying to run this small example of using OpenKim with ASE:
https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/kim.html

I am using a WSL with Ubuntu version “20.04.2 LTS (Focal Fossa)”.

I installed anaconda and then followed the instructions to install ase, kimpy and open kim models:
-conda install -c conda-forge kimpy openkim-models
-conda install -c conda-forge kimpy
-conda install -c conda-forge ase

I then run the code in the example, but when running:

calc = KIM(“ex_model_Ar_P_Morse_07C”)

I get: TypeError: ‘kimpy.collections.Collections’ object is not subscriptable

Is there a problem with my installation?

Thanks for your time.

2

Hi Andres,

Sorry for such a late reply! The reason for this was backwards-incompatible changes made in going from kimpy 1.0.0 → 2.0.0. The necessary changes to ASE have since been merged into master. If you install the latest stable version of ASE (3.22.0), the KIM calculator should work. Or, if you want to continue using an older version of ASE, you’ll need specifically install kimpy 1.0.0 from conda.

Let me know if you have any additional questions or run into trouble,
Dan