ProDy/pyproject.toml at main · buffbyte/ProDy · GitHub

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# pyproject.toml

[build-system]
# These are the build-time dependencies. `setuptools` is the build backend,
# and `numpy` is required for its C headers when compiling the extensions.
requires = ["setuptools>=61.0", "numpy>=1.10"]
build-backend = "setuptools.build_meta"

[project]
# All static project metadata goes here.
name = "ProDy"
dynamic = ["version"]  # The version is read from prody/__init__.py
description = "A Python Package for Protein Dynamics Analysis"
readme = "README.rst"
requires-python = ">=3.10" # Based on the logic in your setup.py
license = { text = "MIT License" }
keywords = [
    "protein", "dynamics", "elastic network model",
    "Gaussian network model", "anisotropic network model",
    "essential dynamics analysis", "principal component analysis",
    "Protein Data Bank", "PDB", "GNM", "ANM", "SM", "PCA",
]
authors = [
    { name = "James Krieger", email = "jamesmkrieger@gmail.com" },
    { name = "Karolina Mikulska-Ruminska" },
    { name = "She Zhang" },
    { name = "Hongchun Li" },
    { name = "Cihan Kaya" },
    { name = "Ahmet Bakan" },
    { name = "and others" },
]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Education",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: MacOS",
    "Operating System :: POSIX",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
]

# Runtime dependencies
dependencies = [
    "numpy>=1.10",
    "biopython",
    "pyparsing<=3.1.1",
    "scipy",
]

[project.urls]
Homepage = "http://www.bahargroup.org/prody"
Documentation = "http://www.bahargroup.org/prody/tutorials.html"
Source = "https://github.com/prody/ProDy"
CondaForge = "https://conda.anaconda.org/conda-forge"

[project.scripts]
# Defines the console scripts and their entry points.
prody = "prody.apps:prody_main"
evol = "prody.apps:evol_main"

[tool.setuptools]
# This section configures the setuptools build backend.
py-modules = []

[tool.setuptools.packages.find]
# Automatically find all packages under the current directory.
include = ["prody*"]

[tool.setuptools.package-data]
# Includes non-Python files within your packages.
"prody.utilities" = ["datafiles/*.dat"]
"prody.tests" = [
    "datafiles/*.pdb",
    "datafiles/*.dat",
    "datafiles/*.coo",
    "datafiles/dcd*.dcd",
    "datafiles/xml*.xml",
    "datafiles/msa*",
    "datafiles/mmcif*cif",
    "datafiles/*.npy",
    "datafiles/*.mmtf",
    "datafiles/*json",
]
"prody.proteins" = [
    "tabulated_energies.txt",
    "hpb.so",
]

[tool.setuptools.dynamic]
# Tells setuptools how to find the project's version dynamically.
version = { attr = "prody.__version__" }