Requirements

AutoPot requires some non-standard Python packages:

• ASE

• BlackDynamite

• Motoko

• MlipPyKit

• nbmake

• nbconvert

Moreover, AutoPot needs MLIP-2 interfaced with LAMMPS, and the LAMMPS Python interface. For convenience, AutoPot includes MLIP-2 and LAMMPS as submodules.

Initializing the submodules and installing the Python packages can be done by running the installer from the AutoPot directory:

make install