pyproject.toml

[project]
name = "pdb2oniom"
version = "0.3.2"
description = "python implementation of pdb2oniom for QM/MM (ONIOM) calculations."
authors = [{ name = "YoshitakaMo", email = "virgospica93@gmail.com" }]
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    'Operating System :: Microsoft :: Windows',
    'Operating System :: POSIX',
    'Operating System :: Unix',
    'Operating System :: MacOS',
]
requires-python = ">=3.9"
dependencies = ["numpy", "scipy", "parmed"]

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

[tool.rye]
managed = true
dev-dependencies = [
    "black>=23.12.1",
    "notebook>=7.0.6",
    "pytest>=7.4.4",
    "ipykernel>=6.28.0",
    "ipython>=8.20.0",
    "flake8>=7.0.0",
    "mypy>=1.8.0",
]

[project.scripts]
pdb2oniom_py = 'pdb2oniom.pdb2oniom:main'

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ["pdb2oniom"]