pyproject.toml

[build-system]
requires = ["setuptools>=60.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "joltqc"
version = "0.1.0"
description = "JoltQC: a JIT-compiled GPU backend for quantum chemistry calculations (formerly xQC)"
readme = "README.md"
license = {text = "Apache-2.0"}
authors = [
    {name = "Xiaojie Wu", email = "wu.xiaojie@bytedance.com"},
    {name = "Qiming Sun", email = "osirpt.sun@gmail.com"},
    {name = "Yuanheng Wang", email = "yuanheng.wang@bytedance.com"},
]
maintainers = [
    {name = "ByteDance Seed Team", email = "seed@bytedance.com"},
]
keywords = [
    "quantum chemistry",
    "computational chemistry",
    "GPU",
    "CUDA",
    "JIT compilation",
    "PySCF",
    "DFT",
    "Hartree-Fock",
]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: CUDA",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.8"
dependencies = [
    "numpy>=1.19.0",
    "cupy-cuda12x>=13.0.0",  # CUDA 12.x support
    "pyscf>=2.8.0",
    "gpu4pyscf-cuda12x>=1.4.0",  # GPU4PySCF with CUDA 12.x support
]
# dynamic = ["version"]  # Static version for now

[project.optional-dependencies]
dev = [
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
    "black>=23.0.0",
    "ruff>=0.1.0",
    "mypy>=1.0.0",
]
test = [
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
]
docs = [
    "sphinx>=7.0.0",
    "sphinx-rtd-theme>=1.0.0",
]
benchmark = [
    "matplotlib>=3.5.0",
    "scipy>=1.8.0",
]

[project.urls]
Homepage = "https://github.com/ByteDance-Seed/joltqc"
Documentation = "https://github.com/ByteDance-Seed/joltqc/blob/main/README.md"
Repository = "https://github.com/ByteDance-Seed/joltqc.git"
Issues = "https://github.com/ByteDance-Seed/joltqc/issues"
Changelog = "https://github.com/ByteDance-Seed/joltqc/releases"

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

[tool.setuptools.packages.find]
include = ["jqc*"]
exclude = ["tests*", "benchmarks*", "examples*"]

[tool.setuptools.package-data]
"jqc.backend.data" = ["*.json"]
"jqc.backend.cuda" = ["*.cu"]
"jqc.backend.rys" = ["*.cu"]

[tool.black]
line-length = 88
target-version = ['py38', 'py39', 'py310', 'py311', 'py312']
include = '\.pyi?$'
extend-exclude = '''
/(
  # directories
  \.eggs
  | \.git
  | \.hg
  | \.mypy_cache
  | \.tox
  | \.venv
  | build
  | dist
  | examples/tmp
)/
'''

[tool.ruff]
target-version = "py38"
line-length = 88

[tool.ruff.lint]
select = [
    "E",  # pycodestyle errors
    "W",  # pycodestyle warnings
    "F",  # pyflakes
    "I",  # isort
    "N",  # pep8-naming
    "UP", # pyupgrade
    "RUF", # Ruff-specific rules
]
ignore = [
    "E501",  # line too long, handled by black
    "E731",  # do not assign a lambda expression, use a def
    "N999",  # invalid module name (false positive with project name)
    "RUF012", # Mutable class attributes should be annotated with `typing.ClassVar`
]

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]  # unused imports in __init__.py
"examples/*.py" = ["F401", "E402"]  # Allow unused imports and imports after code
"benchmarks/*.py" = ["F401", "E402"]  # Allow unused imports and imports after code

[tool.pytest.ini_options]
minversion = "7.0"
addopts = "-ra -q --strict-markers"
testpaths = [
    "jqc/backend/tests",
    "jqc/pyscf/tests",
]
python_files = "test_*.py"
python_classes = "Test*"
python_functions = "test_*"
markers = [
    "slow: marks tests as slow (deselect with '-m \"not slow\"')",
    "gpu: marks tests as requiring GPU hardware",
    "integration: marks tests as integration tests",
]

[tool.mypy]
python_version = "3.8"
warn_return_any = true
warn_unused_configs = true
ignore_missing_imports = true
exclude = [
    "build/",
    "dist/",
    "examples/",
    "benchmarks/",
]

[tool.coverage.run]
source = ["jqc"]
omit = [
    "jqc/backend/tests/*",
    "jqc/pyscf/tests/*",
    "*/tests/*",
]

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "def __repr__",
    "raise AssertionError",
    "raise NotImplementedError",
    "if __name__ == .__main__.:",
    "if TYPE_CHECKING:",
]