metatensor/pyproject.toml at master · m-stack-org/metatensor · GitHub

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

readme = "README.md"
license = "BSD-3-Clause"
description = "Self-describing sparse tensor data format for atomistic machine learning and beyond"

keywords = ["machine learning", "molecular modeling"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "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 = "https://docs.metatensor.org/"
documentation = "https://docs.metatensor.org/"
repository = "https://github.com/metatensor/metatensor"
changelog = "https://docs.metatensor.org/latest/core/CHANGELOG.html"

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

[build-system]
requires = [
    "setuptools >=77",
    "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.
core = ["python/metatensor_core/", ".tox/*/*/lib/python*/site-packages/"]
torch = ["python/metatensor_torch/", ".tox/*/.venv/lib/python*/site-packages/"]
operations = ["python/metatensor_operations/", ".tox/*/.venv/lib/python*/site-packages/"]
learn = ["python/metatensor_learn/", ".tox/*/.venv/lib/python*/site-packages/"]

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

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

[tool.pytest.ini_options]
filterwarnings = [
    "error",
    # metatensor.torch.atomistic deprecation
    "ignore:`metatensor.torch.atomistic` now lives in `metatomic.torch`, please update your code",
    "ignore:`metatensor.torch.atomistic.io` now lives in `metatomic.torch.io`, please update your code",
    "ignore:`metatensor.torch.atomistic.ase_calculator` now lives in `metatomic.torch.ase_calculator`, please update your code",
]

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

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

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

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

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

[tool.uv.pip]
reinstall-package = [
    "metatensor-core",
    "metatensor-torch",
    "metatensor-operations",
    "metatensor-learn"
]