Q/pyproject.toml at main · qusers/Q · GitHub

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[build-system]
requires = ["setuptools>=64", "setuptools_scm>=8", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "QligFEP"
dynamic = ["version"]
description = "Python CLI designed to facilitate a robust and fast setup of free energy perturbation (FEP)."
readme = { file = "README.md", content-type = "text/markdown" }
requires-python = ">=3.10"
license = { file = "LICENSE" }
# keywords = [""]
authors = [{ name = "Willem Jespers", email = "w.jespers@rug.nl" },
           { name = "Chiel Jespers", email = "m.jespers@lacdr.leidenuniv.nl" },
           { name = "David Araripe", email = "david.araripe@rug.nl" },
           { name = "Shen Guo", email = "g.shen@rug.nl" },
           { name = "Mauricio Esguerra" },
           { name = "Johan Åqvist" },
           { name = "Hugo Gutiérrez de Terán" }
]
# maintainers = [{ name = "", email = "" }] # TODO
classifiers = [
    "License :: OSI Approved :: GNU General Public License v2 (GPLv2)",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10" # todo: might have other versions
]
dependencies = [
    "joblib",
    "scipy",
    "tqdm",
    "py3Dmol",
    "numpy",
    "matplotlib",
    "rdkit",
    "scikit-learn",
    "loguru",
    "cinnabar",
    "MolClusterkit @ git+https://github.com/David-Araripe/MolClusterkit.git#master",
]

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

[tool.setuptools.packages.find]
where = ["src"]
include = ["QligFEP", "Qgpu", "q6"]

[tool.setuptools.package-data]
q6 = ["bin/q6/*", "**/*.f90"]

[tool.setuptools.dynamic]
version = {attr = "QligFEP.__version__"}

[tool.setuptools_scm]
write_to = "src/QligFEP/_version.py"

[project.urls]
repository = "https://github.com/qusers/qligfep"
# homepage = "https://github.com/to-do/replace-me"

[tool.black]
line-length =  110
target-version = ['py310']

[tool.isort]
profile = "black"

[tool.ruff]
line-length = 110
indent-width = 4
target-version = 'py39'

[tool.ruff.lint]
select = [
    # pycodestyle
    "E",
    # Pyflakes
    "F",
    # pyupgrade
    "UP",
    # flake8-bugbear
    "B",
    # flake8-simplify
    "SIM",
    # isort
    "I",
    # warnings
    "W",
    # numpy specific rules
    "NPY",

]
ignore = [
    "E501" # line too long
]

[project.scripts]
qcog = "QligFEP.CLI.cog_cli:main_exe"
pdb2amber = "QligFEP.CLI.pdb_to_amber:main_exe"
qprep_prot = "QligFEP.CLI.qprep_cli:main_exe"
qparams = "QligFEP.CLI.qparams_cli:main_exe"
qlomap = "QligFEP.CLI.lomap_wrap_cli:main_exe"
qmapfep = "QligFEP.CLI.qmapfep_cli:main_exe"
qligfep = "QligFEP.CLI.qligfep_cli:main_exe"
setupFEP = "QligFEP.CLI.setupFEP:main_exe"
qligfep_analyze = "QligFEP.analyze_FEP:main_exe"
ligalign = "QligFEP.CLI.lig_align_cli:main_exe"