pyproject.toml

[build-system]
requires = ["build", "setuptools>=61.0"]
build-backend = "setuptools.build_meta"

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

[project]
name = "crystals"
dynamic = ["version"]
authors = [
  { name="Laurent P. René de Cotret", email="laurent.decotret@outlook.com" },
]
maintainers = [
  { name="Laurent P. René de Cotret", email="laurent.decotret@outlook.com" },
]
description = "Data structures for crystallography"
readme = "README.md"
license = {file = "LICENSE"}
requires-python = ">=3.7, <4"
dependencies = [
    "numpy        >= 1.20, < 3",
    "spglib       >= 1.15, < 3",
    "pycifrw      >= 4.4.1, < 5",
    "requests     >= 2, < 3",
]
keywords=["crystallography", "material science", "structural biology"]
classifiers = [
    "Environment :: Console",
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Developers",
    "Intended Audience :: Education",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Natural Language :: English",
    "Operating System :: OS Independent",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
]

[project.optional-dependencies]
development = [
    "sphinx >= 3",
    "sphinx_rtd_theme >= 0.4",
    "pytest >= 6",
    "wheel",
]
biopython = ["biopython >= 1, <2"]
ase = ["ase >= 3, <4"]

[project.urls]
Documentation = "https://crystals.readthedocs.io/"
Repository = "https://github.com/LaurentRDC/crystals"
"Bug Tracker" = "https://github.com/LaurentRDC/crystals/issues"

[project.scripts]
crystals-cli = "crystals.__main__:main"

# See here for an explanation of how to include package data:
# https://setuptools.pypa.io/en/latest/userguide/datafiles.html#package-data
[tool.setuptools.package-data]
crystals = ["cifs/*.cif"]

[tool.black]
line-length = 120
include = '\.pyi?$'

[tool.isort]
profile = "black"

[tool.pytest.ini_options]
minversion = "6.0"
log_cli_level = "INFO"
# Very cool ability for pytest to also run doctests on package contents with `-doctest-modules`
addopts = [
    "--doctest-modules", 
]