ENPMDA/pyproject.toml at main · yuxuanzhuang/ENPMDA · GitHub

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[build-system]
requires = ["setuptools>=68", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "ENPMDA"
version = "1.0.0"
description = "Parallel analysis for ensemble simulations"
readme = { file = "README.rst", content-type = "text/x-rst" }
requires-python = ">=3.10"
license = { text = "GNU General Public License v3" }
authors = [
  { name = "Yuxuan Zhuang", email = "[email protected]" }
]
keywords = ["ENPMDA", "MDAnalysis", "Dask", "molecular-dynamics"]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Developers",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
  "Natural Language :: English",
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Topic :: Scientific/Engineering",
  "Topic :: Software Development :: Libraries :: Python Modules",
]

dependencies = [
  "MDAnalysis>=2.8.0",
  "dask[dataframe]>=2024.1.0",
  "distributed>=2024.1.0",
  "numpy>=1.23",
  "pandas>=1.5",
  "loguru",
]

[project.optional-dependencies]
tests = [
  "pytest>=7",
  "pytest-xdist>=3",
  "numpy",
]

[project.urls]
Homepage = "https://github.com/yuxuanzhuang/ENPMDA"
Issues = "https://github.com/yuxuanzhuang/ENPMDA/issues"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
include = ["ENPMDA", "ENPMDA.*"]
exclude = ["tests", "tests.*", "ENPMDATests", "ENPMDATests.*"]

# If you ship non-Python data files inside ENPMDA/*, configure them like:
# [tool.setuptools.package-data]
# "ENPMDA" = ["path/to/data/*"]

# Optional lint/format configs (use if you like)
[tool.black]
line-length = 100
target-version = ["py310", "py311", "py312"]

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