pyproject.toml

# alchemlyb

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

[project]
name = "alchemlyb"
description = "the simple alchemistry library"
authors = [
    { name = "Zhiyi Wu", email = "william@zhiyiwu.me" },
    { name = "David Dotson", email = "dotsdl@gmail.com" }
]
maintainers = [
    { name = "Zhiyi Wu", email = "william@zhiyiwu.me" },
    { name = "Oliver Beckstein", email = "orbeckst@gmail.com" }
]
dynamic = ["version"]

readme = { file = "README.md", content-type = "text/markdown" }
license = { text = "BSD" }
keywords = ["free energy", "MBAR", "thermodynamic integration",
            "free energy perturbation", "FEP", "alchemistry", "analysis",
	    "GROMACS", "NAMD", "AMBER", "molecular dynamics"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: POSIX",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Software Development :: Libraries :: Python Modules"
]
requires-python = ">=3.10"

dependencies = [
	     "numpy",
	     "pandas>=2.1",
	     "pymbar>=4",
	     "scipy",
	     "scikit-learn",
	     "matplotlib>=3.7",
	     "loguru",
	     "pyarrow",
         "joblib",
]


[project.optional-dependencies]
tests = [
    "pytest",
    "alchemtest"
]

[project.urls]
Homepage = "https://github.com/alchemistry/alchemlyb"
Documentation = "https://alchemlyb.readthedocs.io/"
Repository = "https://github.com/alchemistry/alchemlyb"
Issues = "https://github.com/alchemistry/alchemlyb/issues"
Changelog = "https://github.com/alchemistry/alchemlyb/blob/master/CHANGES"
Discussions = "https://github.com/alchemistry/alchemlyb/discussions"


[tool.setuptools.packages.find]
where = ["src"]


[tool.versioningit]

[tool.versioningit.vcs]
default-tag = "0.0.0"
match = ["*"]

[tool.versioningit.write]
file = "src/alchemlyb/_version.py"