Open duneandre opened 1 week ago
I am encountering this issue as well:
pair_nequip
from git main
branchI have found and read the previous issue at https://github.com/mir-group/pair_nequip/issues/51 which seems similar. It states that the problem should be fixed after pull request https://github.com/mir-group/pair_nequip/pull/52 from @anjohan but I am still seeing the issue with latest git version (which includes this commit).
Is there any configuration that can be tweaked to pair_nequip? Or any advice on how to redeploy the model?
Hi,
I have trained a Machine Learning Potential using NequIP version 0.5.6.
Now I want to run MD with this MLP using LAMMPS (version 29 August 2024) and pair_nequip (latest git version). I am running it on another machine on which I have installed NequIP version 0.6.1. (the latest). The calculation did not work and I received the following error :
Exception: expected scalar type Double but found Float
Do you know how to solve this problem?
Thanks for your help !