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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 = "qcelemental"
version = "0.28.0"
description = "Core data structures for Quantum Chemistry."
authors = ["The QCArchive Development Team <qcarchive@molssi.org>"]
license = "BSD-3-Clause"
readme = "README.md"
homepage = "https://github.com/MolSSI/QCElemental"
documentation = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.7",
"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",
]
[tool.poetry.dependencies]
numpy = [
{ version = ">=1.12.0", python = "3.8" },
{ version = ">=1.26.1,<2.0", python = ">=3.9,<3.10" },
{ version = ">=1.26.1", python = ">=3.9,<3.13" },
]
packaging = [
{ version = ">=24.0", python = ">=3.7,<3.8" },
{ version = ">=24.1", python = ">=3.8" },
]
# qcel is compatible with most any numpy, v1 or v2, but numpy v2 only works with pint >=0.24, which is only available for py >=3.10
python = "^3.7"
pint = [
{ version = ">=0.10", python = ">=3.7,<3.9" },
{ version = ">=0.23", python = ">=3.9,<3.10" },
{ version = ">=0.24", python = ">=3.10,<3.13" },
]
pydantic = ">=1.8.2"
nglview = { version = "^3.0.3", optional = true }
ipykernel = { version = "<6.0.0", optional = true }
importlib-metadata = { version = ">=4.8", python = "<3.8" }
networkx = { version = "<3.0", optional = true }
scipy = [
{ version = ">=1.6.0", python = "<3.9", optional = true },
{ version = ">=1.9.0", python = ">=3.9,<3.13", optional = true },
]
pytest = { version = "^7.2.2", optional = true }
[tool.poetry.extras]
viz = ["nglview", "ipykernel"]
align = ["networkx", "scipy"]
test = ["pytest"]
[tool.poetry.group.dev.dependencies]
black = ">=22.1.0,<23.0a0"
mypy = "^1.1.1"
isort = "5.11.5"
flake8 = "<6.0.0"
pre-commit = "<3.2.0"
pytest-cov = "^4.0.0"
autoflake = "^2.0.2"
jsonschema = "^4.17.3"
msgpack = "^1.0.5"
numpydoc = "^1.5.0"
docutils = "<0.19"
sphinx = "<6.0.0"
sphinxcontrib-napoleon = "^0.7"
sphinx-rtd-theme = "^1.2.0"
autodoc-pydantic = "^1.8.0"
sphinx-automodapi = "^0.15.0"
sphinx-autodoc-typehints = "^1.22"
graphviz = "^0.20.0" # insufficient on pypi as also need `dot`. python-graphviz sufficient in conda.
[tool.black]
line-length = 120
target-version = ['py37']
[tool.isort]
force_grid_wrap = 0
include_trailing_comma = true
line_length = 120
multi_line_output = 3
use_parentheses = true
[tool.coverage.run]
branch = true
omit = ["*/tests/*", "*/migrations/*", "*site-packages*", "*__init__.py"]
[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