GotenNet/pyproject.toml at main · sarpaykent/GotenNet · GitHub

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[build-system]
requires = ["hatchling>=1.18.0"]
build-backend = "hatchling.build"

[project]
name = "gotennet"
version = "1.1.3"
description = "GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks"
readme = "README.md"
requires-python = ">=3.10"
license = { file = "LICENSE" }
authors = [
  { name = "GotenNet Authors" },
]
classifiers = [
  "Development Status :: 4 - Beta",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: MIT License",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.10",
  "Topic :: Scientific/Engineering",
  "Topic :: Scientific/Engineering :: Artificial Intelligence",
  "Topic :: Scientific/Engineering :: Chemistry",
]
# Core dependencies needed to import and use the GotenNet model
dependencies = [
  "numpy",
  "torch>=2.5.0",
  "torch_geometric",
  "torch_scatter",
  "torch_sparse",
  "torch_cluster",
  "e3nn",
  "ase",
]

[project.optional-dependencies]
# Dependencies for training, data handling, logging, and utilities
full = [
  "torchvision",
  "torchaudio",
  "pyg_lib",
  "torch_spline_conv",
  "lightning==2.2.5",
  "pytorch_lightning==2.2.5",
  "hydra-core",
  "python-dotenv",
  "pyrootutils",
  "wandb",
  "rich",
  "hydra-optuna-sweeper",
  "hydra-colorlog",
  "scikit-learn",
  "pandas",
  "rdkit",
  "omegaconf",
]
dev = [
  "ruff",
  "black",
  "isort",
  "pytest",
  "pytest-cov",
  "mypy",
]
docs = [
  "sphinx",
  "sphinx-rtd-theme",
]

[project.urls]
"Homepage" = "https://github.com/sarpaykent/gotennet"
"Bug Tracker" = "https://github.com/sarpaykent/gotennet/issues"

[project.scripts]
train_gotennet = "gotennet.scripts.train:main"
test_gotennet = "gotennet.scripts.test:main"

[tool.hatch.build.targets.wheel]
packages = ["gotennet"]

[tool.hatch.build.targets.sdist]
include = [
  "gotennet/**/*.py",
  "gotennet/**/*.yaml",
  "gotennet/**/*.yml",
  "LICENSE",
  "README.md",
  "pyproject.toml",
  "gotennet/scripts/train.py",
  "gotennet/configs/**/*.yaml",
  "gotennet/configs/**/*.yml",
]

[tool.ruff]
target-version = "py310"
lint.select = ["F", "B", "I"]
lint.ignore = []

[tool.ruff.lint.isort]
known-first-party = ["gotennet"]

[tool.mypy]
python_version = "3.10"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = false
disallow_incomplete_defs = false

[[tool.mypy.overrides]]
module = ["torch.*", "lightning.*", "hydra.*", "omegaconf.*", "wandb.*", "pyrootutils.*", "dotenv.*"]
ignore_missing_imports = true