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pyproject.toml
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pyproject.toml
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# 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"