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pyproject.toml
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pyproject.toml
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[build-system]
requires = [
"setuptools>=61.0",
"wheel>=0.21",
"setuptools_scm[toml]>=6.2",
]
build-backend = "setuptools.build_meta"
[project]
name = "qmflows"
dynamic = [
"version",
"readme",
]
description = "Automation of computations in quantum chemistry."
license = { file = "LICENSE.md" }
authors = [
{ name = "Felipe Zapata", email = "[email protected]" },
]
keywords = [
"chemistry",
"workflows",
"simulation",
"materials",
]
classifiers = [
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
"Intended Audience :: Science/Research",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"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",
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering :: Chemistry",
"Typing :: Typed",
]
requires-python = ">=3.8"
dependencies = [
"more-itertools",
"h5py",
"numpy>=1.21,<2",
"pandas",
"noodles>=0.3.3",
"plams==1.5.1",
"pyparsing!=3.0.0,<3.1.0",
"pyyaml>=5.1",
"filelock",
"packaging>=1.16.8",
]
[project.urls]
Homepage = "https://github.com/SCM-NV/qmflows"
"Bug Tracker" = "https://github.com/SCM-NV/qmflows/issues"
Documentation = "https://qmflows.readthedocs.io/en/latest/"
[project.optional-dependencies]
doc = [
"sphinx>=2.1,!=3.1.1,<7",
"sphinx-autodoc-typehints",
"sphinx_rtd_theme",
"nbsphinx",
"jupyter",
"pandoc",
]
lint = [
"flake8",
"pydocstyle[toml]>=6.1",
"Flake8-pyproject>=1.2.2",
"mypy",
"types-PyYAML",
"types-setuptools",
"pytest>=6.0",
]
test = [
"qmflows[test-no-optional]",
"rdkit>=2018.03.1",
]
test-no-optional = [
"assertionlib>=3.1.0",
"pytest>=6.0",
"pytest-cov",
"pytest-mock",
"typing_extensions",
]
[tool.setuptools.packages.find]
where = ["src"]
include = ["qmflows*"]
[tool.setuptools.package-data]
FOX = [
"data/dictionaries/*yaml",
"py.typed",
]
[tool.setuptools.dynamic]
readme = { file = ["README.rst"], content-type = "text/x-rst" }
[tool.setuptools_scm]
write_to = "src/qmflows/_version.py"
[tool.mypy]
plugins = "numpy.typing.mypy_plugin"
show_error_codes = true
[[tool.mypy.overrides]]
module = [
"scm.plams.*",
"scm.*",
"noodles.*",
"rdkit.*",
"pandas.*",
]
ignore_missing_imports = true
[tool.coverage.run]
branch = true
source = ["src"]
[tool.flake8]
max-line-length = 100
exclude = [
"src/qmflows/_version.py ALL",
]
[tool.pytest.ini_options]
testpaths = "src test"
addopts = "--tb=short --cov --doctest-modules --cov-report xml --cov-report term --cov-report html -s --pdbcls=IPython.terminal.debugger:TerminalPdb"
markers = [
"slow: A marker for slow tests requiring external quantum-chemical packages.",
]
filterwarnings = [
"error::qmflows.warnings_qmflows.QMFlows_Warning",
"ignore:Generic keyword '_pytestfixturefunction' not implemented for package \\w:qmflows.warnings_qmflows.Key_Warning",
]
[tool.pydocstyle]
convention = "numpy"
add-ignore = ["D401", "D105"]
ignore-decorators = "overload"