spyrmsd/pyproject.toml at develop · RMeli/spyrmsd · GitHub

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[build-system]
requires = ["flit_core >=2,<4"]
build-backend = "flit_core.buildapi"

[project]
name = "spyrmsd"
version = "0.10.0-dev"
description = "Python tool for symmetry-corrected RMSD"
readme = "README.md"
license = {text = "MIT"}
authors = [
    {name = "Rocco Meli", email = "r.meli@bluemail.ch"}
]
classifiers = [
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Operating System :: POSIX :: Linux",
    "Operating System :: MacOS",
    "Operating System :: POSIX",
    "Operating System :: Microsoft :: Windows",
]
requires-python = ">=3.9"
dependencies = ["numpy", "scipy", "rustworkx"]

[project.urls]
Homepage = "https://spyrmsd.readthedocs.io"

[project.optional-dependencies]
bib = ["duecredit"]
rdkit = ["rdkit"]
networkx = ["networkx"]
parallel = ["pebble"]
test = [
    "pytest",
    "pytest-cov",
    "pytest-benchmark",
    "requests",
]
dev = [
    "mypy",
    "types-requests",
    "flake8",
    "black",
    "isort",
    "pre-commit",
]

[tool.flit.module]
name = "spyrmsd"

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "--strict-markers"
markers = [
    "slow",
]

[tool.coverage.run]
source = ["spyrmsd"]
omit = [
    "spyrmsd/_version.py",
    "spyrmsd/due.py",
    "*/tests/*",
]

[tool.coverage.report]
exclude_lines = [
    "# Don't complain if tests don't hit defensive assertion code:",
    "raise AssertionError",
    "raise NotImplementedError",
    "# Don't complain if non-runnable code isn't run:",
    "if 0:",
    "if __name__ == .__main__.:",
]

[tool.mypy]
files = ["spyrmsd", "tests"]
ignore_missing_imports = true

[tool.isort]
multi_line_output = 3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
line_length = 88