DiffCG/pyproject.toml at main · WuGroup-XJTLU/DiffCG · GitHub

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[build-system]
requires = ["scikit-build-core>=0.9"]
build-backend = "scikit_build_core.build"

[project]
name = "diffcg"
description = "A JAX-based modular package for differentiable coarse-graining"
readme = "README.md"
requires-python = ">=3.8"
version = "0.1.0"
license = {text = "MIT"}
authors = [{ name = "Zhenghao Wu", email = "zhenghao.wu@xjtlu.edu.cn" }]
maintainers = [{ name = "WuResearchGroup", email = "zhenghao.wu@xjtlu.edu.cn" }]
keywords = ["coarse-graining", "molecular dynamics", "polymers"]
classifiers = [
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3 :: Only",
  "Operating System :: OS Independent",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Physics",
]
dependencies = [
  "numpy>=1.23",
  "scipy>=1.9",
  "pandas>=1.5",
  "ase>=3.22",
  "chemfiles>=0.10",
  "optax>=0.1.6",
  "jax>=0.4",
  "jax-md>=0.2.7",
]

[project.urls]
Homepage = "https://github.com/your-org/diffCG"
Issues = "https://github.com/your-org/diffCG/issues"
Documentation = "https://your-org.github.io/diffCG/"

[project.optional-dependencies]
examples = ["matplotlib>=3.6", "dpdata>=0.2"]
dev = [
  "build",
  "twine",
  "pytest",
  "pytest-cov",
  "pre-commit",
  "ruff>=0.4",
  "black>=24.3",
  "mypy>=1.7",
]
docs = ["mkdocs-material", "mkdocstrings[python]"]

[tool.scikit-build]
cmake.args = ["-DCMAKE_BUILD_TYPE=Release"]
wheel.packages = ["diffcg"]
sdist.include = ["vendor/"]

[tool.ruff]
line-length = 100
target-version = "py39"

[tool.black]
line-length = 100
target-version = ["py39"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-q"