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pyproject.toml
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[build-system]
requires = ["setuptools", "setuptools-scm"]
build-backend = "setuptools.build_meta"
[project]
name = "stko"
maintainers = [
{ name = "Andrew Tarzia", email = "[email protected]" },
{ name = "Lukas Turcani", email = "[email protected]" },
]
dependencies = [
# Remove pin once openmm infrastructure is safely moved to >= 2.
"numpy < 2",
# Pinned while rdkit changes stk results.
"rdkit == 2024.3.4",
"stk",
"networkx",
"rmsd",
]
requires-python = ">=3.11"
dynamic = ["version"]
readme = "README.rst"
[project.optional-dependencies]
dev = [
"ruff",
"mypy",
"moldoc==3.0.0",
# TODO: Remove pin when https://github.com/TvoroG/pytest-lazy-fixture/issues/65 is resolved.
# pytest-lazy-fixture 0.6.0 is incompatible with pytest 8.0.0
"pytest<8",
"pytest-benchmark",
"pytest-datadir",
"pytest-lazy-fixture",
"pytest-cov",
"sphinx",
"sphinx-copybutton",
"sphinx-rtd-theme",
"twine",
"build",
]
[project.urls]
github = "https://github.com/JelfsMaterialsGroup/stko"
documentation = "https://stko-docs.readthedocs.io"
[tool.setuptools_scm]
write_to = "src/stko/_version.py"
[tool.setuptools.packages.find]
where = [
# list of folders that contain the packages (["."] by default)
"src",
]
[tool.ruff]
line-length = 79
[tool.ruff.lint]
select = ["ALL"]
ignore = [
"ANN401",
"COM812",
"ISC001",
"FBT001",
"FBT002",
]
[tool.ruff.lint.pydocstyle]
convention = "google"
[tool.ruff.lint.per-file-ignores]
"examples/*" = [
"D100",
"INP001",
]
"tests/*" = [
"D100",
"D101",
"D102",
"D103",
"D104",
"D105",
"D106",
"D107",
"S101",
"INP001",
]
"docs/source/conf.py" = ["D100", "INP001"]
[tool.pytest.ini_options]
testpaths = [
"tests",
]
python_files = [
"test_*.py",
"*_test.py",
]
python_functions = [
"test_*",
]
[tool.mypy]
show_error_codes = true
implicit_optional = false
warn_no_return = true
strict_optional = true
disallow_untyped_defs = true
disallow_incomplete_defs = true
check_untyped_defs = true
disallow_untyped_decorators = true
warn_unreachable = true
disallow_any_generics = false
[[tool.mypy.overrides]]
module = [
"rdkit.*",
"scipy.*",
"pytest_lazyfixture.*",
"pathos.*",
"matplotlib.*",
"pandas.*",
"seaborn.*",
"mchammer.*",
"spindry.*",
"pymongo.*",
"vabene.*",
"setuptools.*",
"stk.*",
"networkx.*",
"openbabel.*",
"MDAnalysis.*",
"openff.*",
"openmm.*",
"openmmforcefields.*",
"rmsd.*",
"espaloma_charge.*",
"traitlets.*",
]
ignore_missing_imports = true