mir-group / pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
https://www.nature.com/articles/s41467-023-36329-y
MIT License
33 stars 8 forks source link

Add stress, precision support, compute #43

Closed anjohan closed 1 month ago

anjohan commented 1 month ago

Update main to remove the mess of stress/multicut/compute.

This includes:

Unfortunately, linting happened for pair_allegro.cpp. I don't like the end result, but oh well.