pyproject.toml

[build-system]
requires = ["setuptools >= 64.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"

[project]
name = "MatFold"
dynamic = ["version"]
dependencies = [
    'numpy',
    'pandas',
    'pymatgen>=2024'
]
requires-python = ">=3.10"
authors = [
    {name = "Peter Schindler", email = "p.schindler@northeastern.edu"},
    {name = "Matthew D. Witman", email = "mwitman@sandia.gov"}
]
maintainers = [
    {name = "Peter Schindler", email = "p.schindler@northeastern.edu"}
]
description = "Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols"
readme = "README.md"
license = {file = "LICENSE.md"}
keywords = ["machine learning", "materials science", "cross-validation", "generalization error"]
classifiers = [
    "Programming Language :: Python",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: Unix",
    "Operating System :: MacOS",
    "License :: OSI Approved :: MIT License"
]

[project.urls]
Repository = "https://github.com/d2r2group/MatFold"

[project.optional-dependencies]
dev = ["twine", "build"]

[tool.setuptools_scm]