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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"
[project]
name = "openqdc"
dynamic = ["version"]
description = "ML ready Quantum Mechanical datasets"
authors = [{ name = "Nikhil Shenoy", email = "[email protected]" },
{ name = "Prudencio Tossou", email = "[email protected]" },
{ name = "Cristian Gabellini", email = "[email protected]" }]
readme = "README.md"
license = { text = "CC BY-NC 4.0" }
requires-python = ">=3.8"
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Developers",
"Intended Audience :: Healthcare Industry",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Medical Science Apps.",
"Natural Language :: English",
"Operating System :: OS Independent",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
]
dependencies = [
"tqdm" ,
"pyyaml" ,
"loguru" ,
"fsspec <= 2023.12.2" ,
"gcsfs" ,
"typer" ,
"prettytable" ,
"pandas" ,
"numpy" ,
"datamol" ,
"rdkit" ,
"ase" ,
"gdown",
"h5py >= 3.8.0" ,
"dscribe",
"zarr",
"python-dotenv",
"s3fs",
"httpx",
]
[project.optional-dependencies]
dev = [
"pytest >= 6.0",
"pytest-cov",
"nbconvert",
"black >= 24",
"jupyterlab",
"pre-commit",
"ruff",
"mkdocs",
"mkdocs-material",
"mkdocs-material-extensions",
"mkdocstrings",
"mkdocs-click",
"mkdocs-jupyter",
"markdown-include",
"mdx_truly_sane_lists",
"mkdocstrings-python",
]
[project.scripts]
openqdc = "openqdc.cli:app"
[project.urls]
Website = "https://openqdc.io"
"Source Code" = "https://github.com/valence-labs/openQDC"
"Bug Tracker" = "https://github.com/valence-labs/openQDC/issues"
Documentation = "https://docs.openqdc.io"
[tool.setuptools]
include-package-data = true
[tool.setuptools_scm]
fallback_version = "dev"
[tool.isort]
profile = "black"
src_paths = ["openqdc"]
[tool.setuptools.packages.find]
where = ["."]
include = ["openqdc", "openqdc.*"]
exclude = []
namespaces = true
[tool.setuptools.package-data]
"*" = ["*.txt"]
[tool.pylint.messages_control]
disable = [
"no-member",
"too-many-arguments",
"too-few-public-methods",
"no-else-return",
"duplicate-code",
"too-many-branches",
"redefined-builtin",
"dangerous-default-value",
]
[tool.pylint.format]
max-line-length = 120
[tool.black]
line-length = 120
target-version = ['py39', 'py310']
include = '\.pyi?$'
[tool.pytest.ini_options]
minversion = "6.0"
addopts = "-vv"
testpaths = ["tests"]
filterwarnings = []
[tool.coverage.run]
omit = ["setup.py", "tests/*"]
[tool.ruff]
line-length = 120
ignore = ["E731"]
[tool.ruff.per-file-ignores]
"__init__.py" = ["F405", "F403", "F401"]
"**/config_factory.py" = ["E501"]