pyproject.toml

[build-system]
requires = ["setuptools", "wheel", "pybind11"]
build-backend = "setuptools.build_meta"

[project]
name = "mdapy"
description = "A simple, fast and cross-platform python library to handle the data generated from molecular dynamics simulations."
dependencies = [
    "taichi>=1.7.1",
    "numpy<2.0",
    "scipy",
    "polars>=1.8.0",
    "matplotlib",
    "polyscope",
    "tqdm"
]
classifiers = [
    'License :: OSI Approved :: BSD License',
    'Programming Language :: Python :: 3.8',
    'Programming Language :: Python :: 3.9',
    'Programming Language :: Python :: 3.10',
    'Programming Language :: Python :: 3.11',
    'Operating System :: Microsoft :: Windows',
    'Operating System :: POSIX :: Linux',
    'Operating System :: MacOS',
]
requires-python = ">=3.8, <3.12"
license = { file = "LICENSE" }
dynamic = ["version", "readme"]
authors = [
    { name = "mushroomfire aka HerrWu", email = "yongchao_wu@bit.edu.cn" },
]

[project.optional-dependencies]
all = ['k3d', 'pyfftw']
k3d = ['k3d']
pyfftw = ['pyfftw']

[project.urls]
Homepage = "https://github.com/mushroomfire/mdapy"
Documentation = "https://mdapy.readthedocs.io/"
Issue_Tracker = "https://github.com/mushroomfire/mdapy/issues"

[project.scripts]
mdapy = "mdapy:main"

[tool.setuptools.dynamic]
version = { attr = "mdapy.__version__" }