pyproject.toml

[build-system]
requires = ["setuptools>=64", "versioneer[toml]", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "MDANCE"
dynamic = ["version"]
authors = [
  { name="Lexin Chen", email="le.chen@ufl.edu" },
]
description = "a flexible n-ary clustering package for all applications."
readme = "README.md"
requires-python = ">=3.8"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
  'numpy >= 1.20.0',
  'scikit-learn >= 0.24.0',
  'MDAnalysis >= 2.0.0',
  'shapeGMMTorch >= 1.0.0',
  'torch >= 2.2.2',
]

[project.urls]
Homepage = "https://github.com/mqcomplab/MDANCE"
Documentation = "https://mdance.readthedocs.io/en/latest/"
Repository = "https://github.com/mqcomplab/MDANCE"
Issues = "https://github.com/mqcomplab/MDANCE/issues"

[project.scripts]
prime_sim = "mdance.cli.prime_sim:main"
prime_rep = "mdance.cli.prime_rep:main"

[tool.setuptools.package-data]
"mdance.data" = ["*.csv", "*.npy", "*.pdb", "*.dcd"]