Metadata-Version: 2.4
Name: ForgeFF
Version: 1.0.0
Summary: Semi-empirical potential fitting in Python
Author: Pranav Kumar
License-Expression: MIT
License-File: LICENSE
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: C
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Software Development
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Project-URL: homepage, https://github.com/prnvrvs/ForgeFF
Project-URL: documentation, https://github.com/prnvrvs/ForgeFF
Project-URL: source, https://github.com/prnvrvs/ForgeFF
Project-URL: download, https://pypi.org/project/ForgeFF/#files
Project-URL: tracker, https://github.com/prnvrvs/ForgeFF/issues
Requires-Python: >=3.11
Requires-Dist: numpy>=1.23
Requires-Dist: ase
Requires-Dist: scipy
Requires-Dist: sympy
Provides-Extra: mpi
Requires-Dist: mpi4py; extra == "mpi"
Provides-Extra: numba
Requires-Dist: numba; extra == "numba"
Provides-Extra: jax
Requires-Dist: jax; extra == "jax"
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-xdist; extra == "test"
Provides-Extra: doc
Requires-Dist: sphinx; extra == "doc"
Requires-Dist: sphinx_book_theme; extra == "doc"
Requires-Dist: sphinx-gallery; extra == "doc"
Description-Content-Type: text/markdown

# [ForgeFF: semi-empirical potential fitting in Python](https://github.com/prnvrvs/ForgeFF)

[![PyPI version](https://badge.fury.io/py/forgeff.svg)](https://badge.fury.io/py/forgeff)
[![Downloads](https://static.pepy.tech/badge/forgeff/month)](https://pepy.tech/project/forgeff)
[![GitHubActions](https://github.com/prnvrvs/ForgeFF/actions/workflows/tests.yml/badge.svg)](https://github.com/prnvrvs/ForgeFF/actions?query=workflow%3ATests)

ForgeFF is a Python toolkit for fitting semi-empirical interatomic potentials.
It keeps the model equations, parameter order, and fitting workflow explicit so
the fundamentals stay easy to inspect and explain.

The recommended user-facing format is TOML:
- custom analytic pair potentials
- built-in analytical forms such as Morse and double-Morse
- tabulated EAM and ADP term blocks
- beginner-friendly examples for training, evaluation, grading, and calculators
