lammps-tablegen 0.1.1

Generator for LAMMPS two-body and three-body tabulated potentials.

Tablegen

LAMMPS potential table generator for LAMMPS, developed by Vasilii Maksimov at the Functional Glasses and Materials Modeling Laboratory (FGM²L) at the University of North Texas, under the supervision of Dr. Jincheng Du.

Tablegen is a command-line utility for generating two-body and three-body potential tables for use with LAMMPS simulations. It supports several interaction models commonly used in materials science and glass chemistry, including:

• SHIK potential (Buckingham + Wolf summation)
• Classical Buckingham potential
• Extended Buckingham potential with softening
• Truncated harmonic three-body interactions

🔧 Features

• Command-line interface with argparse-based subcommands
• Supports plotting potential curves with matplotlib
• Generates .table and .3b files directly usable in LAMMPS
• Fully modular: new potentials can be added as new handler classes
• Handles numeric precision using mpmath
• Actively developed for materials modeling workflows

📦 Installation

Install from PyPI (preferred)

The package is now published on PyPI you can install the latest stable release with:

pip install lammps-tablegen

Install directly from GitHub (bleeding‑edge)

If you need the most recent commit:

pip install git+https://github.com/superde1fin/tablegen.git

Clone & install locally

For local experimentation or contributing:

git clone https://github.com/superde1fin/tablegen.git
cd tablegen

# Standard install (no dev extras)
pip install .

# OR editable install (auto‑reload while editing)
pip install -e .

Tip : add the [dev] extra to pull in testing, type‑checking, and release tools:

pip install .[dev]

This installs pytest, ruff, mypy, twine, and other developer utilities declared in pyproject.toml.

Requires Python ≥ 3.9 and a working C/Fortran toolchain if installing numpy from source.

🥪 Usage

After installation, invoke the CLI with:

tablegen [subcommand] [options]

Available subcommands:

• shik: Generate two-body tables using the SHIK potential
• buck: Generate tables using the standard Buckingham potential
• buck_ext: Use the extended Buckingham potential with softened short-range repulsion
• 3b_trunc: Generate three-body truncated harmonic tables

Example usage:

tablegen shik structure_file.lmp Si O -t SHIK.table -p

tablegen buck Na-O Si-O -c 10 -d 5000 -t buck.table -p -10 10

📚 Documentation

All subcommands support -h or --help flags for detailed usage:

tablegen shik --help

🧠 Design Overview

The project is modular:

• cli.py: Main entry point, defines CLI and parses arguments
• handlers/: Contains one handler class per potential type (SHIK, BUCK, etc.)
• constants.py: Shared constants (e.g., cutoffs, physical constants, default coefficients)
• __init__.py: Exposes handler classes and version metadata
• pyproject.toml: Build and dependency metadata

Each handler:

• Parses user-provided arguments
• Validates species/pair/triplet input
• Prompts for coefficients
• Provides eval_force and eval_pot methods used by two_body() or three_body()

📈 Plotting

If the --plot option is passed, matplotlib will be used to visualize the potential curves for the specified pairs or triplets.

🥪 Development

Install dev dependencies:

pip install .[dev]

Run tests:

pytest

🔖 License

GNU General Public License v3.0 (GPLv3). See LICENSE for details.

👤 Author

Vasilii Maksimov
University of North Texas
✉️ [e-mail]

🌐 Links

• 🔬 LAMMPS Official Site
• 📆 PyPI Page
• 🐙 GitHub Repository