ABFML/pyproject.toml at master · gengxingze/ABFML · GitHub

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[build-system]
requires = ["setuptools", "wheel", "torch"]
build-backend = "setuptools.build_meta"

[project]
name = "abfml"
version = "2026.02.03"
description = "A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields"
authors = [
    { name = "GengXingZe", email = "1308186024@qq.com" }
]
readme = "README.md"
license = "GPL-3.0-only"
keywords = ["machine learning", "force fields", "LAMMPS", "MLFF", "abfml"]
requires-python = ">=3.11"
dependencies = [
    "ase>=3.22.0",
    "numpy>=2.4.0",
    "matplotlib==3.9.2",
    "torch>=2.2.1",
    "jsonschema==4.23.0"
]

[project.scripts]
abfml = "abfml.main:main"

[tool.setuptools.packages.find]
where = ["."]
include = ["abfml*"]

[project.urls]
Homepage = "https://github.com/gengxingze/ABFML/"
Repository = "https://github.com/gengxingze/ABFML/"