content: [project]
  name = "sevenn"
  version = "0.11.2.post1"
  authors = [
      { name = "Yutack Park", email = "parkyutack@snu.ac.kr" },
      { name = "Haekwan Jeon", email = "haekwan98@snu.ac.kr" },
      { name = "Jaesun Kim" },
      { name = "Gijin Kim" },
      { name = "Hyungmin An" },
  ]
  description = "Scalable EquiVariance Enabled Neural Network"
  readme = "README.md"
  license = { file = "LICENSE" }
  requires-python = ">=3.8"
  classifiers = [
      "Programming Language :: Python :: 3",
      "License :: OSI Approved :: MIT License",
      "Operating System :: POSIX :: Linux",
  ]
  dependencies = [
      "ase",
      "braceexpand",
      "pyyaml",
      "e3nn>=0.5.0",
      "tqdm",
      "scikit-learn",
      "torch_geometric>=2.5.0",
      "numpy",
      "matscipy",
      "pandas",
      "requests",
      "setuptools>=61.0"
  ]
  [project.optional-dependencies]
  test = ["pytest", "pytest-cov>=5"]
  cueq12 = ["cuequivariance>=0.4.0; python_version >= '3.10'", "cuequivariance-torch>=0.4.0; python_version >= '3.10'", "cuequivariance-ops-torch-cu12; python_version >= '3.10'"]
  cueq11 = ["cuequivariance>=0.4.0; python_version >= '3.10'", "cuequivariance-torch>=0.4.0; python_version >= '3.10'", "cuequivariance-ops-torch-cu11; python_version >= '3.10'"]
  
  [project.scripts]
  sevenn = "sevenn.main.sevenn:main"
  sevenn_get_model = "sevenn.main.sevenn_get_model:main"
  sevenn_graph_build = "sevenn.main.sevenn_graph_build:main"
  sevenn_inference = "sevenn.main.sevenn_inference:main"
  sevenn_patch_lammps = "sevenn.main.sevenn_patch_lammps:main"
  sevenn_preset = "sevenn.main.sevenn_preset:main"
  sevenn_cp = "sevenn.main.sevenn_cp:main"
  
  [project.urls]
  Homepage = "https://github.com/MDIL-SNU/SevenNet"
  Issues = "https://github.com/MDIL-SNU/SevenNet/issues"
  
  [build-system]
  build-backend = "setuptools.build_meta"
  requires = ["setuptools>=61.0"]
  
  [tool.setuptools.package-data]
  sevenn = [
      "logo_ascii",
      "*.so",
      "pair_e3gnn/*.cpp",
      "pair_e3gnn/*.h",
      "pair_e3gnn/*.cu",
      "pair_e3gnn/patch_lammps.sh",
      "presets/*.yaml",
      "pretrained_potentials/SevenNet_0__11Jul2024/checkpoint_sevennet_0.pth",
      "pretrained_potentials/SevenNet_0__22May2024/checkpoint_sevennet_0.pth",
      "pretrained_potentials/SevenNet_l3i5/checkpoint_l3i5.pth",
      "pretrained_potentials/SevenNet_MF_0/checkpoint_sevennet_mf_0.pth",
      "py.typed",
  ]
  
  [tool.setuptools.packages.find]
  include = ["sevenn*"]
  exclude = ["tests*", "example_inputs*", ]
  
  [tool.pytest.ini_options]
  log_cli = true
  log_cli_format = "%(asctime)s [%(levelname)8s] %(message)s (%(filename)s:%(lineno)s)"
  log_cli_date_format = "%Y-%m-%d %H:%M:%S"
  
  [tool.ruff]
  line-length = 85
  
  [tool.ruff.lint]
  extend-select = ["E501"]
  
  [tool.ruff.format]
  quote-style = "single"
  docstring-code-format = true
  