pyproject.toml

[build-system]
requires = ["setuptools>=77"]
build-backend = "setuptools.build_meta"

[project]
name = "goldilocks-core"
version = "0.2.3"
description = "Materials machine learning tools for recommending DFT calculation inputs."
readme = "README.md"
license = "BSD-3-Clause"
license-files = ["LICENSE"]
requires-python = ">=3.12"
dependencies = [
    "dscribe>=2.1",
    "joblib==1.5.3",
    "matminer>=0.10.1",
    "numpy>=2.4.4",
    "pandas>=2.0",
    "pymatgen>=2026.3.23",
    "requests>=2.32",
    "scikit-learn==1.7.2",
    "sklearn-quantile==0.1.1",
    # The default k-points model (QRF + CGCNN metallicity) is a core capability,
    # so its ML stack ships in the base install (decision: stfc/goldilocks-core#32).
    # torch-geometric requires torch. The base install resolves torch from the
    # CPU-only PyTorch index so the workbench image doesn't ship ~3.5G of unused
    # CUDA/nvidia libraries. GPU hosts pull the CUDA wheel via an index override
    # (see [tool.uv] below), not the default resolution.
    "torch>=2.13.0",
    "torch-geometric>=2.5",
]

[project.optional-dependencies]
http = ["fastapi", "pydantic>=2.12", "uvicorn"]
mcp = ["mcp", "pydantic>=2.12"]

[project.scripts]
goldilocks = "goldilocks_core.cli.core:main"

[dependency-groups]
dev = [
    "mutmut>=3.7.0",
    "pre-commit>=4.5.1",
    "pytest>=9.0.3",
    "pytest-cov>=7.1.0",
    "ruff>=0.15.11",
    "rust-just>=1.58",
]

[tool.uv]
package = true

# PyTorch publishes CPU and CUDA wheels on separate indexes. Pin torch to the
# CPU index so container/workbench builds don't ship ~3.5G of unused CUDA/nvidia
# libraries. GPU hosts override with `uv sync --index-strategy unsafe-best-match
# --extra-index-url https://download.pytorch.org/whl/cu130` (or set
# UV_EXTRA_INDEX_URL to the cu130 index) to pull the CUDA wheel instead.
# torch-geometric and other torch-* packages stay on PyPI; only torch itself is
# re-sourced, since it's the one that drags in the nvidia/triton wheels.
[[tool.uv.index]]
name = "pytorch-cpu"
url = "https://download.pytorch.org/whl/cpu"
explicit = true

[tool.uv.sources]
torch = [
    { index = "pytorch-cpu" },
]

[tool.pytest.ini_options]
addopts = ["--strict-markers", "-ra"]
pythonpath = ["src"]
testpaths = ["tests"]
markers = [
    "unit: isolated behavior with controlled collaborators",
    "integration: workflows crossing real package boundaries",
    "physics: scientific invariants checked independently of implementation",
]

[tool.coverage.run]
branch = true
source = ["goldilocks_core"]
omit = ["/tmp/*"]

[tool.coverage.report]
exclude_also = [
    "if TYPE_CHECKING:",
    "raise NotImplementedError",
]
show_missing = true
skip_covered = true

[tool.mutmut]
# source_paths creates parent directories for nested files; also_copy does not.
# Copy nested test inputs without web/node_modules or build outputs.
source_paths = [
    "src/goldilocks_core",
    "web/README.md",
    ".agents/skills/use-goldilocks/references/workflows.md",
    ".agents/skills/use-goldilocks/references/qe-scf-template.md",
]
# Documentation tests read these files and validate their relative links.
also_copy = ["README.md", "LICENSE", "docs"]
only_mutate = [
    "src/goldilocks_core/advice/parameters.py",
    "src/goldilocks_core/functionals.py",
    "src/goldilocks_core/generation/registry.py",
    "src/goldilocks_core/generation/qe/scf.py",
    "src/goldilocks_core/kmesh/math.py",
    "src/goldilocks_core/runtime/dispatch.py",
    "src/goldilocks_core/runtime/graph.py",
    "src/goldilocks_core/selection.py",
]
mutate_only_covered_lines = false
pytest_add_cli_args = ["-q"]

[tool.ruff]
target-version = "py312"

[tool.ruff.lint]
select = [
    "E", "F", "I", # baseline
    "B",            # bugbear: real footguns
    "UP",           # modern python; ceremony prevention
    "C4",           # comprehensions over loops
    "SIM",          # collapse ceremony
    "RET",          # return discipline
    "PIE",          # useless constructs
    "PERF",         # needless work
    "TID",          # import hygiene, banned modules
    "RUF",          # ruff-specific: noqa discipline, mutable defaults
    "BLE",          # no blind exception catches
]

[tool.ruff.lint.mccabe]
max-complexity = 10

[tool.ruff.lint.flake8-tidy-imports.banned-api]
"goldilocks_core.contracts".msg = "the contracts package was dissolved; import from the domain module that defines the name"

[tool.setuptools.package-data]
goldilocks_core = [
    "ml/registry.toml",
    "pseudo/registry.toml",
    "examples/structures/*.cif",
    "examples/structures/README.md",
]


[tool.ruff.lint.isort]
combine-as-imports = true