pair_wise_cutoff in CPUNEP

[rebeltroopers]

Hello,

I have been trying to get the CPUNEP working with the new pair_wise_cutoff. So far the results have become much more promising. I was wondering if this could be implemented into CPUNEP like calorine or pynep so I can run some additional tests with ase?

Main issue is nep_calc = CPUNEP('nep.txt') will throw and error from calorine. I am not sure if I need to go to them with this issue as well.

thank you for your time.

[brucefan1983]

The typewise cutoff has already been implemented in this NEP_CPU repo, and if you update pynep or calorine using the latest NEP_CPU engine, it should work. Please give more details if you have run into errors.