BayesWHAM/pyproject.toml at main · Ferg-Lab/BayesWHAM · GitHub

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[build-system]
requires = ["setuptools>=45", "wheel", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"

[project]
name = "bayeswham"
version = "1.1.0"
description = "Bayesian Weighted Histogram Analysis Method for molecular free energy estimation"
readme = "README.md"
requires-python = ">=3.7"
license = {text = "MIT"}
authors = [
    {name = "Andrew L Ferguson"}
]
keywords = ["molecular dynamics", "free energy", "umbrella sampling", "WHAM", "Bayesian statistics"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.7",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
]

dependencies = [
    "numpy>=1.19.0",
    "scipy>=1.5.0",
    "pyyaml>=5.3.0",
]

[project.optional-dependencies]
plotting = ["matplotlib>=3.3.0"]
dev = [
    "pytest>=6.0.0",
    "pytest-cov>=2.10.0",
]
all = ["bayeswham[plotting,dev]"]

[project.scripts]
bayeswham = "bayeswham.core.bayeswham:main"
bayesreweight = "bayeswham.core.bayesreweight:main"
bayeswham-plot = "bayeswham.plotting.bayeswham_plotter:main"
bayesreweight-plot = "bayeswham.plotting.bayesreweight_plotter:main"
bayeswham-plumed = "bayeswham.core.plumed:main"

[project.urls]
Homepage = "https://github.com/FergusonAJ/BayesWHAM"
Documentation = "https://github.com/FergusonAJ/BayesWHAM/blob/master/README.md"
Repository = "https://github.com/FergusonAJ/BayesWHAM"
"Bug Tracker" = "https://github.com/FergusonAJ/BayesWHAM/issues"

[tool.setuptools]
packages = ["bayeswham", "bayeswham.core", "bayeswham.plotting", "bayeswham.config"]

[tool.setuptools.package-data]
"bayeswham.config" = ["*.yaml"]