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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"
[tool.poetry]
name = "qcio"
version = "0.11.16"
description = "Beautiful and user friendly data structures for quantum chemistry."
authors = ["Colton Hicks <[email protected]>"]
license = "MIT"
readme = "README.md"
repository = "https://github.com/coltonbh/qcio"
homepage = "https://github.com/coltonbh/qcio"
documentation = "https://qcio.coltonhicks.com"
[tool.poetry.dependencies]
python = "^3.8"
pydantic = "^2.0.0,!=2.0.1,!=2.1.0"
numpy = "^1.20"
toml = "^0.10.2"
pyyaml = "^6.0"
typing-extensions = "^4.7.1"
rdkit = { version = ">=2022.3.3", optional = true }
matplotlib = { version = ">=3.0.0", optional = true }
ipython = { version = ">=8.0.0", optional = true }
py3Dmol = { version = ">=2.2.1", optional = true }
openbabel-wheel = { version = "^3.1.1.19", optional = true }
[tool.poetry.extras]
rdkit = ["rdkit"]
openbabel = ["openbabel-wheel"]
view = ["matplotlib", "ipython", "py3Dmol", "rdkit"]
all = ["rdkit", "openbabel-wheel", "matplotlib", "ipython", "py3Dmol"]
[tool.poetry.group.dev.dependencies]
black = "^24.0.0"
mypy = "^1.1.1"
pytest = "^7.2.2"
pre-commit = "^3.2.1"
pytest-cov = "^4.0.0"
ruff = "^0.0.260"
isort = "^5.12.0"
qcelemental = ">=0.26.0"
types-toml = "^0.10.8.6"
types-pyyaml = "^6.0.12.10"
rdkit = ">=2022.9.5"
rdkit-stubs = "^0.7"
jupyterlab = "^4.2.4"
[tool.poetry.group.docs.dependencies]
mkdocs = "^1.6.0"
mkdocs-material = "^9.5.30"
markdown-include = "^0.8.1"
pymdown-extensions = "^10.8.1"
mkdocstrings = { extras = ["python"], version = "^0.25.2" }
mkdocs-exclude = "^1.0.2"
mknotebooks = "^0.8.0"
[tool.black]
line-length = 88
[tool.isort]
force_grid_wrap = 0
include_trailing_comma = true
line_length = 88
multi_line_output = 3
use_parentheses = true
[tool.ruff]
line-length = 88
isort = { known-first-party = ["qcio", "tests"] }
target-version = "py38"
[tool.coverage.run]
branch = true
omit = ["*/tests/*", "*__init__.py"]
[tool.pytest.ini_options]
filterwarnings = ["ignore::FutureWarning"]
[tool.mypy]
plugins = ["pydantic.mypy"]
ignore_missing_imports = true
[tool.pydantic-mypy]
init_forbid_extra = true
init_typed = true
warn_required_dynamic_aliases = true
warn_untyped_fields = true