pyproject.toml

[build-system]
requires = ['flit_core >=3.4,<4']
build-backend = 'flit_core.buildapi'

[project]
name = 'qe-tools'
dynamic = ['version', 'description']
authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}]
readme = 'README.md'
license = {file = 'LICENSE.txt'}
classifiers = [
    'License :: OSI Approved :: MIT License',
    'Programming Language :: Python :: 3',
    'Programming Language :: Python :: 3.9',
    'Programming Language :: Python :: 3.10',
    'Programming Language :: Python :: 3.11',
    'Programming Language :: Python :: 3.12',
    'Programming Language :: Python :: 3.13',
    'Operating System :: OS Independent',
    'Topic :: Scientific/Engineering :: Physics',
    'Topic :: Scientific/Engineering :: Chemistry',
    'Topic :: Software Development :: Libraries :: Python Modules',
]
requires-python = '>=3.9'
dependencies = [
    'numpy',
    'scipy',
    'packaging',
]

[project.urls]
Home = 'https://github.com/aiidateam/qe-tools'
Source = 'https://github.com/aiidateam/qe-tools'

[project.optional-dependencies]
dev = [
    'codecov',
    'mypy~=1.11',
    'pre-commit',
    'timeout-decorator',
    'pytest~=7.0',
    'pytest-cov',
    'pytest-cases~=3.2',
    'ruamel.yaml',
]
docs = [
    'Sphinx',
    'docutils',
    'sphinx_rtd_theme',
]

[tool.flit.module]
name = 'qe_tools'

[tool.flit.sdist]
exclude = [
    '.github/',
    'tests/',
    '.gitignore',
    '.pre-commit-config.yaml',
]

[tool.isort]
force_sort_within_sections = true
include_trailing_comma = true
line_length = 120
multi_line_output = 3

[tool.mypy]
show_error_codes = true
check_untyped_defs = true
scripts_are_modules = true
warn_unused_ignores = true
warn_redundant_casts = true
no_warn_no_return = true
show_traceback = true
follow_imports = 'skip'

[[tool.mypy.overrides]]
module = [
    'scipy.*',
    'numpy.*'
]
ignore_errors = true
ignore_missing_imports = true

[tool.ruff]
line-length = 120
indent-width = 4
target-version = "py38"

[tool.ruff.lint]
ignore = [
    'E731'
]

[tool.ruff.format]
quote-style = 'single'

[tool.pytest.ini_options]
testpaths = [
    'tests',
]
filterwarnings = [
    'ignore:WARNING the new order is not taken into account !!:UserWarning',
]