xtl/pyproject.toml at master · dtriand/xtl · GitHub

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[build-system]
requires = ["setuptools>=75"]
build-backend = "setuptools.build_meta"

[project]
name = "xtl"
dynamic = ["version"]
authors = [
    {name = "Dimitris P. Triandafillidis", email = "64985525+dtriand@users.noreply.github.com"}
]
description = "A collection of tools for macromolecular crystallography"
keywords = ["x-ray", "diffraction", "crystallography", "macromolecular", "structural", "biology",
            "autoPROC", "PDB"]
readme = {file = "README.md", content-type = "text/markdown"}
license = {file = "LICENSE"}
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: POSIX :: Linux",
    "Operating System :: MacOS :: MacOS X",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.10"
dependencies = [
    "click>=8.1.8",
    "defusedxml>=0.7.1",
    "distro>=1.9.0",
    "fabio>=2023.6.0",
    "f90nml>=1.4.4",
    "gemmi>=0.5.5",
    "hdf5plugin>=4.2.0",
    "matplotlib>=3.8.0",
    "numpy>=1.26.0",
    "pandas>=2.2.3",
    "pint>=0.19.2",
    "pydantic>=2.11.5",
    "pyfai>=2023.9.0,<2024.10",
    "pyxray>=1.7.0",
    "requests>=2.31.0",
    "rich>=13.6.0",
    "tabulate>=0.8.10",
    "toml>=0.10.2",
    "typer>=0.15.1",
    "xlsxwriter>=3.2.3"
]

[project.urls]
homepage = "https://github.com/dtriand/xtl"

[project.scripts]
xtl = "xtl.cli.cli:cli_main"
gsas2 = "xtl.cli.cli_gsas2:cli_gsas"
pdbapi = "xtl.cli.cli_pdbapi:cli_pdbapi"
diffplot = "xtl.cli.cli_diffplot:app"
difftegrate = "xtl.cli.cli_difftegrate:app"
h5peek = "xtl.cli.cli_h5peek:app"
"xtl.autoproc" = "xtl.cli.autoproc:app"
"xtl.diffraction" = "xtl.cli.diffraction:app"
"xtl.math" = "xtl.cli.math:app"
"xtl.config_generate" = "xtl.cli.settings:app"

[project.optional-dependencies]
dev = [
    "autodoc_pydantic>=2.2.0",
    "pytest>=7.2.0",
    "pytest-asyncio>=0.24.0",
    "pytest-mock>=3.10.0",
    "sphinx>=8.1.3",
    "sphinx-book-theme>=1.1.3",
    "sphinx-favicon>=1.0.1"
]

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

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

[tool.tox]
min_version = "4.0"
env_list = ["py310", "py311", "py312", "py313"]

[tool.tox.env.py310]
description = "Python 3.10"
python = "3.10"
extras = ["dev"]
change_dir = "tests"
commands = [["pytest", "-xvs", "{posargs}"]]

[tool.tox.env.py311]
description = "Python 3.11"
python = "3.11"
extras = ["dev"]
change_dir = "tests"
commands = [["pytest", "-xvs", "{posargs}"]]

[tool.tox.env.py312]
description = "Python 3.12"
python = "3.12"
extras = ["dev"]
change_dir = "tests"
commands = [["pytest", "-xvs", "{posargs}"]]

[tool.tox.env.py313]
description = "Python 3.13"
python = "3.13"
extras = ["dev"]
change_dir = "tests"
commands = [["pytest", "-xvs", "{posargs}"]]

[tool.pytest.ini_options]
markers = [
    "requires_network: Tests requiring a network connection",
    "make_temp_files: Tests that create temporary files"
]
tmp_path_retention_policy = "failed"
asyncio_default_fixture_loop_scope = "session"