pyproject.toml

[build-system]
requires = [
    "setuptools>=42",
]
build-backend = 'setuptools.build_meta' 

[project]
name = "fitsnap3"
version = "3.1.1.0"
description = "Molecular Machine Learning Interface"
license = {file = "LICENSE"}
readme = "README.md"
requires-python = ">=3.9.0"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
authors = [
    { name = "Drew Rohskopf", email = "adrohsk@sandia.gov" },
]
maintainers = [
    { name = "Drew Rohskopf", email = "adrohsk@sandia.gov" },
]
dependencies = [
    "numpy",
    "scipy",
    "scikit-learn",
    "psutil",
    "pandas",
    "tabulate",
    "mpi4py",
    "torch",
    "sympy",
    "pyyaml",
]

[project.urls]
repository = "https://github.com/FitSNAP/FitSNAP"
documentation = "https://fitsnap.github.io/"

#[tool.setuptools]
#packages = [
#    "fitsnap3",
#    "fitsnap3lib",
#]

[tool.setuptools.packages.find]
include = ["fitsnap3*", "fitsnap3lib*"]  # alternatively: `exclude = ["additional*"]`
namespaces = false