pyproject.toml

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

[project]
name = "qc-gbasis"
authors = [
  { name="QC-Devs Community", email="qcdevs@gmail.com"},
]
description = "A module for evaluating, differentiating, and integrating Gaussian functions."
readme = "README.md"
license = {text = "GPL-3.0-or-later"}
requires-python = ">=3.9"
classifiers = [
    'Development Status :: 5 - Production/Stable',
    'Environment :: Console',
    'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
    'Operating System :: POSIX :: Linux',
    "Operating System :: MacOS",
    "Operating System :: Microsoft :: Windows",
    'Topic :: Scientific/Engineering :: Physics',
    'Topic :: Scientific/Engineering :: Chemistry',
    "Topic :: Scientific/Engineering :: Mathematics",
    'Intended Audience :: Science/Research',
    "Intended Audience :: Education",
    "Intended Audience :: Developers",
    "Natural Language :: English",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
]
dependencies = [
    # Ensure the minimal versions are kept consistent with those in .github/workflows/pytest.yaml
    "numpy >=1.22, <2.0.0; platform_system=='Windows'",
    "numpy >=1.22; platform_system=='Linux'",
    "scipy>=1.11.1",
    "importlib_resources",
    "sympy",
]
dynamic = ["version"]

[tool.setuptools_scm]

[project.optional-dependencies]
dev = [
    "tox",
    "pre-commit",
    "pytest",
    "pytest-cov",
    "pytest-timeout",
    "pytest-xdist",
    "pytest-md",
    "setuptools_scm",
    "sphinx",
    "sphinx_autodoc_typehints",
    "sphinx-copybutton",
]
doc = [
    "numpydoc",
    "sphinx_copybutton",
    "sphinx-autoapi",
    "nbsphinx",
    "sphinx_rtd_theme",
    "sphinx_autodoc_typehints",
    "docutils==0.16",  # Needed to show bullet points in sphinx_rtd_theme
    "nbsphinx-link"
]
# iodata = [
#  "qc-iodata@git+https://github.com/theochem/iodata.git@main"
# ]
iodata = [
    "qc-iodata>=1.0.0a5"
]
pyscf = [
    "pyscf>=1.6.1"
]

[tool.setuptools.packages.find]
where = ["."]  # list of folders that contain the packages (["."] by default)
include = ["gbasis"]  # package names should match these glob patterns (["*"] by default)

[project.urls]
Documentation = "https://gbasis.qcdevs.org"
Issues = "https://github.com/theochem/gbasis/issues"
Source = "https://github.com/theochem/gbasis/"
Changelog = "https://github.com/theochem/gbasis/blob/main/CHANGELOG.md"
Organization = "https://github.com/theochem/"

[tool.black]
line-length = 100

[tool.ruff]
# E is pycodestyle
# F is pyflakes
# UP is pyupgrade - automatically updates syntax
# B is flake8-bugbear
# I is sort imports alphabetically
# PGH is pygrep-hooks
# PL is pylint
# RUF is Ruff-specific rules
select = ["E", "F", "UP", "B", "I", "PGH", "PL", "RUF"]
line-length = 100
ignore = ["PLR2004", "PLR0913", "PLR0912", "PLW2901", "PLR0915", "RUF013"]
extend-exclude = ["doc/*", "doc/*/*"]

[tool.pytest.ini_options]
minversion = "7.0"
testpaths = ["tests"]
addopts = "-v"

#[tool.setuptools_scm]
#write_to = "src/gbasis/_version.py"
#version_scheme = "post-release"
#local_scheme = "no-local-version"

[tool.setuptools.package-data]
gbasis = ["integrals/include/cint*.h", "integrals/lib/libcint.so*"]