pyproject.toml

[project]
name = "jaqmc"
version = "0.1.0"
description = "JAX accelerated Quantum Monte Carlo"
license = "Apache-2.0"
license-files = ["LICENSE", "licenses/*"]
readme = "README.md"
keywords = [
    "quantum monte carlo",
    "neural network wavefunction",
    "variational monte carlo",
    "computational physics",
    "electronic structure",
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
maintainers = [
    { name = "ByteDance Seed" }
]
requires-python = ">=3.12"
dependencies = [
    "click>=8.3.1",
    "flax>=0.10.4",
    "fsspec>=2026.2.0",
    "h5py>=3.15.1",
    "jax>=0.4.36,<=0.9.1",
    "kfac-jax==0.0.8",
    "numpy>=2.3.5",
    "pyserde>=0.31.1",
    "optax>=0.2.5",
    "pygments>=2.19.2",
    "pyscf>=2.11.0",
    "universal-pathlib>=0.3.6",
    "pandas>=3.0.1",
]

[project.optional-dependencies]
cuda12 = ["jax[cuda12]>=0.4.36"]
cuda12_local = ["jax[cuda12_local]>=0.4.36"]
cuda13 = ["jax[cuda13]>=0.7.0"]
cuda13_local = ["jax[cuda13_local]>=0.7.0"]

[tool.uv]
conflicts = [
    [
        { extra = "cuda12" },
        { extra = "cuda12_local" },
        { extra = "cuda13" },
        { extra = "cuda13_local" },
    ]
]

[project.scripts]
jaqmc = "jaqmc.app.cli:cli"

[project.urls]
Repository = "https://github.com/bytedance/jaqmc.git"
Issues = "https://github.com/bytedance/jaqmc/issues"
Documentation = "https://jaqmc.readthedocs.io/latest"

[dependency-groups]
lint = [
    "ruff>=0.14.7",
    "mypy>=1.19.0",
]
test = [
    "pytest>=9.0.1",
    "pytest-cov>=7.0.0",
    "pytest-mock>=3.15.1",
    "pytest-xdist>=3.6.1",
]
analysis = [
    "ipykernel>=7.2.0",
    "matplotlib>=3.10.8",
    "pandas>=3.0.1",
    "pyblock>=0.6",
]
docs = [
    {include-group = "analysis"},
    "myst-nb>=1.3.0",
    "myst-parser>=4.0.1",
    "sphinx>=8.2.3",
    "sphinx-autobuild>=2025.8.25",
    "sphinx-autodoc-typehints>=3.6.1",
    "sphinx-book-theme>=1.4.0",
    "sphinx-copybutton>=0.5.2",
    "sphinx-design>=0.6.1",
    "sphinx-llm>=0.4.1",
    "sphinx-notfound-page>=1.1.0",
    "sphinx-reredirects>=1.1.0",
    "types-docutils>=0.22.3.20251115",
]
types = [
    "types-pyyaml>=6.0.12.20250915",
]
dev = [
  {include-group = "lint"},
  {include-group = "test"},
  {include-group = "types"},
]

[build-system]
requires = ["uv_build>=0.11.0,<0.12.0"]
build-backend = "uv_build"

[tool.uv.build-backend]
module-name = ["jaqmc", "jaqmc_legacy"]

[tool.mypy]
ignore_missing_imports = true
warn_redundant_casts = true
warn_unused_ignores = true
exclude = [
    "docs",
    "tests/legacy",
    "src/jaqmc_legacy",
    "legacy_examples",
]

[[tool.mypy.overrides]]
module = "tests.*"
check_untyped_defs = true

[tool.ruff]
target-version = "py312"
exclude = ["src/jaqmc_legacy", "legacy_examples"]

[tool.ruff.lint]
# CPY and DOC rules are currently in preview
preview = true
# Allow en-dash (U+2013)
allowed-confusables = ["–"]
select = [
    "F", "E", "W", # pyflakes and pycodestyle
    "D", "DOC",    # pydocstyle and pydoclint
    "G", "LOG",    # logging rules
    "RUF",         # ruff rules
    "I",           # isort
    "CPY",         # copyright header
    "ERA",         # commented code
    "FURB", "UP",  # modernize code
    "SIM", "C90",  # simplify code
    "PLW", "PLE",  # pylint rules
]
ignore = [
    "D1",          # Allow missing docstring
    "RUF009",      # Allow functions creating Fields in dataclass
    "PLW1641",     # False possitive for dataclass
    "FURB140",     # Suggested to be ignored on Python 3.12
]

[tool.ruff.lint.per-file-ignores]
"tests/**/*.py" = [
    "DOC",
    "E731",  # allow assigning lambda
]

[tool.ruff.lint.pydocstyle]
convention = "google"

[tool.pytest]
filterwarnings = [
    # Third party libraries that have not addressed this warnings in new JAX
    'ignore:.*device_put_replicated.*:DeprecationWarning:kfac_jax.*',
    # We can do nothing about this because no replacement is planned
    # If this is removed one day, all wa can do is to copy old code over and run
    'ignore:.*jax.scipy.special.lpmn_values.*:DeprecationWarning:jaqmc.*',
]
testpaths = ["src/jaqmc", "tests"]
addopts = ["--doctest-modules"]
doctest_optionflags = ["NORMALIZE_WHITESPACE", "ELLIPSIS"]

[tool.coverage.run]
branch = true
parallel = true
source = ["jaqmc"]

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "@abc.abstractmethod",
    "raise NotImplementedError",
    "if TYPE_CHECKING:",
]

[[tool.jupytext.formats]]
"notebooks/" = "ipynb"
"docs/" = "md:myst"