qmllib/pyproject.toml at main · qmlcode/qmllib · GitHub

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[build-system]
requires = ["scikit-build-core>=0.9", "pybind11", "setuptools", "setuptools-scm>=8"]
build-backend = "scikit_build_core.build"

[project]
name = "qmllib"
dynamic = ["version"]
authors = [
    {name = "Jimmy Kromann"},
    {name = "Anders S. Christensen"},
]
description = "Python/Fortran toolkit for representation of molecules and solids for machine learning of properties of molecules and solids."
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "Operating System :: MacOS",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Fortran",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Programming Language :: Python :: 3.14",
    "Programming Language :: Python :: Implementation :: CPython",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
keywords = ["qml", "quantum chemistry", "machine learning", "representations", "kernels"]
readme = "README.md"
license = "MIT"
requires-python = ">=3.10"
dependencies = [
    "numpy>=2.0",
]


[project.optional-dependencies]
test = ["pytest>=8", "pytest-xdist", "pytest-cov", "pytest-timeout", "pandas", "scipy"]
dev = [
    "ruff>=0.8.0",
    "ty>=0.0.1",
    "pre-commit>=3.6.0",
    "monkeytype>=23.3.0",
    "twine>=6.0.0",
]

[project.urls]
Homepage = "https://qmlcode.org"
Issues = "https://github.com/qmlcode/qmllib/issues"

[tool.setuptools_scm]
version_scheme = "python-simplified-semver"
tag_regex = "^v?(?P<version>[0-9.]+)$"
fallback_version = "0.0.0.dev0"

[tool.scikit-build]
metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
cmake.build-type = "Release"
build.verbose = true

[tool.scikit-build.cmake.define]
CMAKE_VERBOSE_MAKEFILE = "ON"
CMAKE_BUILD_TYPE = "Release"

[tool.ruff]
line-length = 100
target-version = "py310"
exclude = [
    ".git",
    ".github",
    "__pycache__",
    "build",
    "dist",
    "*.egg-info",
]

[tool.ruff.lint]
select = [
    "E",      # pycodestyle errors
    "F",      # pyflakes
    "I",      # isort (import sorting)
    "N",      # pep8-naming
    "UP",     # pyupgrade (modern Python syntax)
    "B",      # flake8-bugbear
    "C4",     # flake8-comprehensions
    "SIM",    # flake8-simplify
]

[tool.ruff.lint.isort]
known-first-party = ["qmllib"]

[tool.ruff.lint.per-file-ignores]
"tests/*" = ["N803", "N806", "B017", "B023", "C408", "E501", "E402", "SIM115", "SIM113"]  # Allow test-specific patterns
# Mathematical notation: Allow uppercase variables (A, B, K, X1, X2, SIGMA, etc.) in kernel/distance code
# Also allow function calls in defaults (B008) for mathematical constants like sqrt(2)
# Allow ambiguous variable names (E741) like 'l' for mathematical indices
"src/qmllib/kernels/*" = ["N803", "N806", "E501"]
"src/qmllib/representations/*" = ["N803", "N806", "E501", "B008", "E741"]
"src/qmllib/solvers/*" = ["N803", "N806", "E501"]
"src/qmllib/utils/alchemy.py" = ["N802"]  # QNum_distance follows domain naming convention
# Auto-generated type stub files - ignore all style issues
"**/*.pyi" = ["E501", "N803", "N806", "I001"]

[tool.ty]
# Type checking with ty (Astral's extremely fast Python type checker)
# All Fortran/pybind11 modules have .pyi stub files for proper type checking

[tool.ty.environment]
root = ["src"]

[tool.ty.src]
exclude = ["src/qmllib/representations/fchl/fchl_electric_field_kernels.py"]

[tool.pytest.ini_options]
markers = [
    "integration: heavy end-to-end ML regression tests (deselect with '-m \"not integration\"')",
]