uf3.forcefield.lammps.export_tabulated_potential

export_tabulated_potential(knot_sequence: numpy.ndarray, coefficients: numpy.ndarray, interaction: Tuple[str], grid: Optional[int] = None, filename=None, contributor=None, rounding=6)

Export tabulated pair potential for use with LAMMPS pair_style “table”.

Parameters

• knot_sequence (np.ndarray) – knot sequence.

• coefficients (np.ndarray) – spline coefficients corresponding to knots.

• interaction (tuple) – tuple of elements involved e.g. (“A”, “B”).

• grid (int) – number of grid points to sample potential.

• filename (str) – path to file.

• contributor (str) – name of contributor.

• rounding (int) – number of decimal digits to print.