Notebook: NequIP tutorial
@lsbailo, @sshlu, @lucamghi Repository:
Major dependencies:
- LAMMPS - stable release 23/06/22. Install LAMMPS as a shared library using cmake, as described here https://docs.lammps.org/Howto_pylammps.html, to use the 'lammps' Python package.
- torch, nequip, ase, sklearn
Known issue:
-
running lammps using lammps package or as a subprocess -
the major problem is that the pairing NequIP-Lammps package uses Cuda