pyproject.toml

[project]
name = "metatomic"
version = "0.0.0"
dynamic = ["authors", "optional-dependencies"]

readme = "README.md"
license = {text = "BSD-3-Clause"}
description = "Atomistic machine learning models you can use everywhere for everything"

keywords = ["machine learning", "molecular modeling"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: POSIX",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries",
    "Topic :: Software Development :: Libraries :: Python Modules",
]

[project.urls]
# homepage = "TODO"
# documentation = "TODO"
repository = "https://github.com/metatensor/metatomic"
# changelog = "TODO"

### ======================================================================== ###

[build-system]
requires = [
    "setuptools >=68",
    "packaging >=23",
]
build-backend = "setuptools.build_meta"

[tool.setuptools]
zip-safe = true
packages = []

### ======================================================================== ###

[tool.coverage.paths]
# path remapping for coverage. `coverage` will map path matching the second
# string to the first string.
torch = ["python/metatensor_torch/", ".tox/*/lib/python*/site-packages/"]

[tool.coverage.report]
show_missing = true
omit = ["documentation.py"]

### ======================================================================== ###

[tool.pytest.ini_options]
# ignore" a bunch of internal warnings with Python 3.12 and PyTorch
filterwarnings = [
    "error",
    "ignore:ast.Str is deprecated and will be removed in Python 3.14:DeprecationWarning",
    "ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning",
    "ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning",
]

### ======================================================================== ###

[tool.ruff.lint]
select = ["E", "F", "B", "I"]
ignore = ["B018", "B904"]

[tool.ruff.lint.isort]
lines-after-imports = 2
known-first-party = ["metatomic"]
known-third-party = ["torch"]

[tool.ruff.format]
docstring-code-format = true

### ======================================================================== ###

[tool.uv.pip]
reinstall-package = [
    "metatomic-torch",
]