lammps/tools/tabulate/README.md

Python scripts to generate tabulated potential files for LAMMPS

This directory contains a Python module 'tabulate' that can be used to generate tabulated potential files for pair style table, bond style table, and angle style table

To create tables, you need to define your energy and - optionally - force functions and then an instance of either the PairTabulate(), BondTabulate(), AngleTabulate(), DihedralTabulate(), or WallTabulate() class from the tabulate module and call its run() method to generate the table. Most of the settings (number of points, minimum, maximum etc.) are provided as command line flags. The run() method may be called multiple times to generate multiple tables, for instance after changing parameters of the energy/force functions. If the force function is not provided, the force will be determined from the energy function through numerical differentiation.

Please see the individual tabulation scripts in this folder for examples:

File	Description
pair_lj_tabulate.py	creates two Lennard-Jones pair potential tables with different parameters
bond_morse_tabulate.py	creates a table for a Morse bond potential table
angle_harmonic_tabulate.py	creates a table for a harmonic angle potential table
dihedral_harmonic_tabulate.py	creates a table for a harmonic dihedral potential table
pair_hybrid_tabulate.py	creates a Morse/Lennard-Jones hybrid potential table with smooth switching
wall_harmonic_tabulate.py	creates a table for fix wall/table with a simple repulsive harmonic potential
wall_multi_tabulate.py	creates a table for fix wall/table with multiple tables
pair_bi_tabulate.py	creates a table from radial distribution file using Boltzmann Inversion

Common command line flags:

options:
  -h, --help                          show this help message and exit
  --num-points NUM, -n NUM            Number of tabulated points (default: 1000)
  --filename FILENAME, -f FILENAME    Name of output file (default: -)
  --diff-num, -d                      Differentiate energy function numerically
  --inner XMIN, -i XMIN               Inner cutoff of table (required for pair)
  --outer XMAX, -o XMAX               Outer cutoff of table (required)