pyproject.toml

[build-system]
requires = ["setuptools >= 61.0", "wheel", "cmake<3.31"]
build-backend = "setuptools.build_meta"

["project"]
name = "ciderpress"
dynamic = ["version"]
description = "CiderPress: DFT Calculations with Machine-Learned XC Functionals"
readme = "README.md"
classifiers = [
  "Development Status :: 3 - Alpha",
  'Intended Audience :: Science/Research',
  'Intended Audience :: Developers',
  'Programming Language :: C',
  'Programming Language :: Python',
  'Topic :: Scientific/Engineering',
  'Operating System :: POSIX',
  'Operating System :: Unix',
]

maintainers = [{ name = "Kyle Bystrom", email = "kylebystrom@gmail.com" }]

authors = [{ name = "Kyle Bystrom", email = "kylebystrom@gmail.com" }]

dependencies = [
  "ase>=3.22.0",
  "h5py>=3.6.0",
  "interpolation>=2.2.7",
  "numba>=0.60",
  "numpy>=1.20",
  "pyscf>=2.6",
  "pytest",
  "pyyaml",
  "scikit-learn>=1.0.1",
  "scipy>=1.12",
  "sympy",
]

[project.urls]
Repository = "https://github.com/mir-group/CiderPress"