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pyproject.toml
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[build-system]
requires = ["hatchling>=1.0.0", "hatch-vcs"]
build-backend = "hatchling.build"
[project]
name = "xyz2graph"
dynamic = ["version"]
description = "Package for reading of .xyz files and constructing of molecular graphs from atomic coordinates."
readme = "README.md"
requires-python = ">=3.8"
license = {file = "LICENSE" }
authors = [
{ name = "Mykola Zotko", email = "[email protected]" }
]
keywords = ["chemistry", "molecular-graphs", "xyz-files", "visualization"]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"License :: OSI Approved :: ISC License (ISCL)",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Visualization",
]
dependencies = [
"numpy>=1.21.0",
"plotly>=5.0.0",
"networkx>=2.6.0",
]
[tool.hatch.version]
source = "vcs"
[project.urls]
Homepage = "https://github.com/zotko/xyz2graph"
Repository = "https://github.com/zotko/xyz2graph"
Documentation = "https://zotko.github.io/xyz2graph"
"Bug Tracker" = "https://github.com/zotko/xyz2graph/issues"
[project.optional-dependencies]
docs = [
"mkdocs>=1.6.0",
"mkdocs-material>=9.5.0",
"mkdocstrings[python]>=1.12.0"
]
dev = [
"pytest>=7.0.0,<8.0.0",
"pytest-cov>=4.0.0,<5.0.0",
"ruff>=0.1.0,<1.0.0",
"mypy>=1.0.0,<2.0.0",
"build>=1.0.0,<2.0.0",
"twine>=4.0.0,<5.0.0",
]
[tool.ruff]
target-version = "py38"
line-length = 100
src = ["xyz2graph"]
include = ["test/test_*.py"]
[tool.ruff.lint.per-file-ignores]
"{__init__.py,tests/*,helpers.py,logging.py}" = ["D"]
[tool.ruff.lint]
select = ["D", "E", "F", "B", "I", "W", "C", "UP", "N", "ANN", "T20", "PT"]
ignore = ["ANN101", "N806", "T201", "C408", "D401", "D417"]
[tool.ruff.lint.isort]
force-single-line = false
lines-after-imports = 2
[tool.ruff.lint.pydocstyle]
convention = "google"
[tool.mypy]
python_version = "3.8"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = true
check_untyped_defs = true
[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
addopts = "--cov=xyz2graph --cov-report=term-missing"
[project.scripts]
xyz2graph = "xyz2graph.cli:main"