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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools >= 42", "versioningit ~= 1.0", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "atomate2-turbomole"
description = "The atomate2-turbomole package is a workflow package for Turbomole"
readme = "README.md"
keywords = ["high-throughput", "automated", "workflow", "dft", "ab initio", "turbomole"]
license = { text = "modified BSD" }
authors = [{ name = "David Waroquiers", email = "[email protected]" }]
dynamic = ["version"]
classifiers = [
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Intended Audience :: System Administrators",
"Intended Audience :: Information Technology",
"Operating System :: OS Independent",
"Topic :: Other/Nonlisted Topic",
"Topic :: Scientific/Engineering",
]
requires-python = ">=3.9"
dependencies = [
"pymatgen>=2022.2.10",
"custodian>=2024.3.12",
"jobflow>=0.1.11",
"emmet-core>=0.80.0",
"pydantic-settings>=2.2,!=2.5.0,!=2.5.1",
"turbomoleio==1.6.0"
]
[project.optional-dependencies]
dev = [
"pre-commit>=2.12.1"
]
tests = [
"pytest==8.3.3",
"pytest-cov==5.0.0",
"pytest-mock==3.14.0",
"mongomock==4.1.2"
]
docs = [
"sphinx",
"sphinx_design",
"pydata-sphinx-theme",
"sphinx-copybutton",
"autodoc_pydantic>=2.0.0",
"sphinxcontrib-mermaid"
]
docs_erdantic = [
"autodoc_pydantic[erdantic]>=2.0.0",
]
[tool.versioningit.vcs]
method = "git"
default-tag = "0.0.1"
[tool.flake8]
max-line-length = 88
max-doc-length = 88
select = "C, E, F, W, B"
extend-ignore = "E203, W503, E501, F401, RST21"
min-python-version = "3.9.0"
docstring-convention = "numpy"
rst-roles = "class, func, ref, obj"
[tool.mypy]
ignore_missing_imports = true
strict_optional = false
#plugins = "pydantic.mypy"
follow_imports = "skip"
warn_redundant_casts = true
warn_unused_ignores = true
check_untyped_defs = false
no_implicit_reexport = true
disallow_untyped_defs = false
#[tool.pydantic-mypy]
#init_forbid_extra = true
#init_typed = true
#warn_required_dynamic_aliases = true
[tool.pytest.ini_options]
addopts = "--strict-markers --cov=atomate2.turbomole --cov-config=pyproject.toml --cov-report=html --cov-report=term"
filterwarnings = []
[tool.coverage.run]
include = ["src/*"]
parallel = true
branch = true
[tool.coverage.paths]
source = ["src/"]
[tool.coverage.report]
skip_covered = true
show_missing = true
exclude_lines = [
'^\s*assert False(,|$)',
'if typing.TYPE_CHECKING:',
'^\s*@overload( |$)',
'pragma: no cover',
'NotImplementedError',
]
partial_branches = [
'pragma: no branch',
]
fail_under = 100
[tool.ruff]
target-version = "py38"
lint.select = [
"B", # flake8-bugbear
"C4", # flake8-comprehensions
"D", # pydocstyle
"E", # pycodestyle
"F", # pyflakes
"I", # isort
"PLE", # pylint error
"PLW", # pylint warning
"Q", # flake8-quotes
"RUF", # Ruff-specific rules
"SIM", # flake8-simplify
"TID", # tidy imports
"UP", # pyupgrade
"W", # pycodestyle
"YTT", # flake8-2020
]
lint.pydocstyle.convention = "numpy"
lint.isort.known-first-party = ["atomate2.turbomole"]
[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"**/tests/*" = ["D"]
[tool.setuptools.package-data]
"atomate2.turbomole.schemas.calc_types" = ["*.yaml"]