content: [build-system]
  requires = ["setuptools>=45", "wheel"]
  build-backend = "setuptools.build_meta"
  
  [project]
  name = "nequip"
  dynamic = ["version"]
  description = "NequIP is an open-source code for building E(3)-equivariant interatomic potentials."
  readme = "README.md"
  requires-python = ">=3.10"
  license = {file = "LICENSE"}
  authors = [
      {name = "The NequIP Developers", email = "allegro-nequip@g.harvard.edu"},
  ]
  dependencies = [
      "torch>=2.2.0",
      "numpy",
      "matscipy",
      "ase",
      "lmdb",
      "tqdm",
      "e3nn>=0.5.6,<0.6.0",
      "pyyaml",
      "importlib_metadata; python_version<'3.10'",
      "hydra-core",
      "lightning",
      "torchmetrics>=1.6.0",
      "requests"
  ]
  
  [project.urls]
  Homepage = "https://github.com/mir-group/nequip"
  Repository = "https://github.com/mir-group/nequip.git"
  Documentation = "https://nequip.readthedocs.io/"
  
  [project.scripts]
  nequip-train = "nequip.scripts.train:main"
  nequip-package = "nequip.scripts.package:main"
  nequip-compile = "nequip.scripts.compile:main"
  nequip-prepare-lmp-mliap = "nequip.integrations.lammps_mliap.create_lmp_mliap_file:main"
  
  [tool.setuptools]
  packages = {find = {include = ["nequip", "nequip.*"]}}
  
  [tool.setuptools.package-data]
  # to ensure config file templates for testing is in the package
  "nequip.utils.unittests" = ["*.yaml"]
  "nequip.data.dataset_stats" = ["*.yaml"]
  
  [tool.setuptools.dynamic]  # get version from nequip/_version.py
  version = {attr = "nequip._version.__version__"}
  
  [tool.ruff]
  line-length = 88
  exclude = [
      ".eggs",
      "*.egg",
      "build",
      "dist",
      "docs",
      ".git",
      "__pycache__",
      "examples",
      "tmp"
  ]
  
  [tool.ruff.lint]
  select = ["E", "F", "W", "C90"]
  ignore = ["E226", "E501", "E741", "E743", "C901", "E203"]
  
  [tool.ruff.format]
  quote-style = "double"
  indent-style = "space"
  