pyproject.toml

[build-system]
requires = [
    "setuptools>=42",
    "wheel",
]
build-backend = "setuptools.build_meta"

# Make isort compatible with black
[tool.isort]
profile = "black"

[tool.pytest.ini_options]
# Dump tracebacks of all threads after 300s of inactivity per test.
# This helps diagnose hangs in CI without requiring extra dependencies.
faulthandler_timeout = 300
# A misspelled marker is a collection error, not a silently-ignored no-op.
addopts = "--strict-markers"
# Capability markers (gpu/network and dependency markers) are enforced by
# tests/conftest.py: a test whose capability is unavailable is skipped locally,
# but FAILS in CI jobs that guarantee that capability via MACE_REQUIRE_CAPS.
markers = [
    "slow: end-to-end test that trains models via subprocess",
    "gpu: requires a GPU usable by torch (any vendor: CUDA or ROCm)",
    "network: downloads from the internet (foundation models); opt-in via MACE_CI_ALLOW_NETWORK=1",
    "cueq: requires cuEquivariance (its GPU kernels are NVIDIA-only)",
    "oeq: requires OpenEquivariance (JIT kernels for CUDA or HIP)",
    "polar: requires graph_electrostatics (import name graph_longrange)",
    "les: requires the LES library",
    "magnetic: requires sphericart-torch (import name sphericart)",
    "torchsim: requires torch-sim-atomistic (python >= 3.12)",
    "schedulefree: requires the schedulefree optimizer package",
    "benchmark: performance measurement; never part of correctness gates",
    "bin_lammps: requires an external LAMMPS installation",
    "timeout: per-test timeout (provided by pytest-timeout; registered here so collection works without the plugin)",
]

[tool.coverage.run]
source = ["mace"]
omit = [
    # vendored code, excluded from lint/mypy as well
    "mace/tools/torch_geometric/*",
    "mace/tools/scatter.py",
]

# Pylint

[tool.pylint.'MESSAGES CONTROL']
disable = [
    "line-too-long",
    "no-member",
    "missing-module-docstring",
    "missing-class-docstring",
    "missing-function-docstring",
    "too-many-arguments",
    "too-many-positional-arguments",
    "too-many-locals",
    "too-many-return-statements",
    "not-callable",
    "logging-fstring-interpolation",
    "logging-not-lazy",
    "logging-too-many-args",
    "invalid-name",
    "too-few-public-methods",
    "too-many-instance-attributes",
    "too-many-statements",
    "too-many-branches",
    "import-outside-toplevel",
    "cell-var-from-loop",
    "duplicate-code",
    "use-dict-literal",
]

[tool.pylint.MASTER]
# Lint against the supported floor, not the interpreter the lint job happens to
# run on (that job tracks the default, currently 3.12).
py-version = "3.10"
ignore-paths = [
    "^mace/tools/torch_geometric/.*$",
    "^mace/tools/scatter.py$",
]

[tool.pylint.FORMAT]
# Mirrored in .pre-commit-config.yaml; change both together.
max-module-lines = 1600