When opening lammps using the python interface to the shared library, commands that invoke the interpreter from inside lammps can cause fatal errors. LAMMPS Version and Platform LAMMPS Versions: ...

LAMMPS pair style that allows to interface with Python, in order to use ML potentials for forces calculations. The interface is agnostic with respect to the specific Python framework utilized to ...

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Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...