gnina-torch/pyproject.toml at main · RMeli/gnina-torch · GitHub

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[build-system]
requires = ["setuptools>=64", "setuptools-scm"]
build-backend = "setuptools.build_meta"

[project]
name = "gninatorch"
description = "PyTorch implementation of GNINA scoring function"
readme = "README.md"
license = { text = "MIT" }
authors = [{ name = "Rocco Meli", email = "rocco.meli@biodtp.ox.ac.uk" }]
requires-python = ">=3.12"
dependencies = [
    "torch",
    "molgrid",
    "numpy",
]
dynamic = ["version"]

[project.optional-dependencies]
all = [
    "pytorch-ignite",
    "scipy",
    "pandas",
    "scikit-learn",
    "tqdm",
    "mlflow",
]
test = [
    "pytest>=6.0",
    "pytest-xdist>=2.5",
    "pytest-cov>=3.0",
]
doc = [
    "sphinx",
    "sphinx_rtd_theme",
]

[tool.setuptools_scm]
write_to = "gninatorch/_version.py"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
exclude = ["tests*"]

[tool.pytest.ini_options]
minversion = "6.0"
testpaths = ["tests/"]

[tool.coverage.run]
omit = [
    "*/tests/*",
    "gninatorch/_version.py",
    "gninatorch/weights/",
]

[tool.coverage.report]
omit = [
    "*/tests/*",
    "gninatorch/_version.py",
    "gninatorch/weights/",
]
exclude_lines = [
    "raise NotImplementedError",
    "if __name__ == .__main__.:",
]

[tool.isort]
multi_line_output = 3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
line_length = 88
skip = ["examples/", "gninatorch/weights/"]

[tool.mypy]
files = "gninatorch"
ignore_missing_imports = true
exclude = ["examples/", "gninatorch/weights/"]

# Note: flake8 does not natively read pyproject.toml.
# Install the `flake8-pyproject` plugin to enable this section.
[tool.flake8]
ignore = ["E203", "E266", "E501", "W503", "C901"]
max-line-length = 88
max-complexity = 18
select = ["B", "C", "E", "F", "W", "T4"]
exclude = ["versioneer.py", "examples", "gninatorch/weights/"]