pyproject.toml

[build-system]
requires = [
    "setuptools",
    "versioningit",
]
build-backend = "setuptools.build_meta"

[project]
name="openff-interchange"
description = "A project (and object) for storing, manipulating, and converting molecular mechanics data."
readme = "README.md"
authors = [{name = "Open Force Field Initiative", email = "info@openforcefield.org"}]
license = {text = "MIT"}
dynamic = ["version"]

[tool.setuptools.packages]
find = {}

[tool.versioningit]

[tool.mypy]
mypy_path = "stubs/"
python_version = "3.11"
plugins = "numpy.typing.mypy_plugin,pydantic.mypy"
warn_unused_configs = true
warn_unused_ignores = true
warn_incomplete_stub = true
show_error_codes = true

[[tool.mypy.overrides]]
module = [
    "pandas",
    "networkx",
    "openmm",
    "openmm.app",
    "openmm.app.element",
    "openmm.unit",
    "intermol.*",
    "rdkit",
    "openff.toolkit.*",
    "openff.units.*",
    "openff.utilities.*",
    "openff.recharge.*",
    "parmed",
    "parmed.amber",
    "pmdtest.utils",
    "pytest",
    "pint",
    "unyt",
    "openeye",
    "jax",
    "scipy.spatial",
    "nonbonded_plugins.*",
    "lammps",
]
ignore_missing_imports = true

[tool.pytest.ini_options]
markers = [
    "slow: marks tests as slow (deselect with '-m \"not slow\"')",
]
addopts = "--cov=openff/interchange --cov-report=xml"

[tool.interrogate]
ignore-init-method = true
ignore-init-module = true
ignore-magic = true
ignore-semiprivate = false
ignore-private = true
ignore-property-decorators = false
ignore-module = false
ignore-nested-functions = false
ignore-nested-classes = true
ignore-setters = true
ignore-regex = ["^Test.*", "test_.*", "^_.*"]
fail-under = 90

[tool.ruff]
line-length = 119
namespace-packages = ["openff/interchange/"]

[tool.ruff.lint]
ignore = ["E721","D105","D107","D200","D203","D212"]
select = ["F", "E", "W", "NPY", "UP", "RUF", "I"]

[tool.ruff.lint.per-file-ignores]
"openff/interchange/**/__init__.py" = ["F401"]
"openff/interchange/smirnoff/_nonbonded.py" = ["F821"]
"openff/interchange/*_pydantic.py" = ["F401"]
"openff/interchange/smirnoff/_gbsa.py" = ["F821"]
"openff/interchange/smirnoff/_virtual_sites.py" = ["F821"]
"plugins/*" = ["INP001"]
"openff/interchange/components/interchange.py" = ["F821"]
"openff/interchange/components/*.py" = ["F821"]
"openff/interchange/_tests/unit_tests/test_types.py" = ["F821"]
"openff/interchange/foyer/_guard.py" = ["F401"]
"openff/interchange/foyer/_nonbonded.py" = ["F821"]
"openff/interchange/_tests/data/*" = ["INP001"]
"openff/interchange/_tests/*" = ["RUF015"]
"openff/interchange/smirnoff/_*.py" = ["RUF015"]

[tool.ruff.lint.isort]
# can't find a clean way to get Rust's globset to handle this via regex ...
known-third-party = ["openff.toolkit", "openff.utilities", "openff.units"]
known-first-party = ["openff.interchange"]

[tool.ruff.lint.pydocstyle]
property-decorators=["validator"]

[tool.coverage.run]
omit = [
    "*/*/_tests/*",
]

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