pyproject.toml

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

[project]
authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}]
classifiers = [
  'Development Status :: 5 - Production/Stable',
  'Framework :: AiiDA',
  'License :: OSI Approved :: MIT License',
  'Programming Language :: Python',
  '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'
]
dependencies = [
  'aiida_core[atomic_tools]~=2.0',
  'fuzzywuzzy~=0.18.0'
]
dynamic = ['description', 'version']
keywords = ['aiida', 'workflows']
license = {file = 'LICENSE'}
name = 'aiida-wien2k'
readme = 'README.md'
requires-python = '>=3.8'

[project.entry-points.'aiida.calculations']
'wien2k-run123_lapw' = 'aiida_wien2k.calculations.run123_lapw:Wien2kRun123Lapw'

[project.entry-points.'aiida.parsers']
'wien2k-scf123-parser' = 'aiida_wien2k.parsers.scf123:Wien2kScf123Parser'

[project.entry-points.'aiida.workflows']
'wien2k.scf123_wf' = 'aiida_wien2k.workflows.scf123_workchain:Wien2kScf123WorkChain'

[project.optional-dependencies]
dev = [
  'pgtest~=1.3',
  'pre-commit~=2.2',
  'pytest-regressions~=2.0'
]

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

[tool.pytest.ini_options]
filterwarnings = [
  'ignore:Creating AiiDA configuration folder.*:UserWarning',
  'ignore:Object of type .* not in session, .* operation along .* will not proceed:sqlalchemy.exc.SAWarning'
]

[tool.ruff]
ignore = [
  'PLR0911',  # Too many return statements
  'PLR0912',  # Too many branches
  'PLR0915',  # Too many statements
  'PLR2004'  # Magic value used in comparison
]
line-length = 120
select = [
  'E',  # pydocstyle
  'W',  # pydocstyle
  'F',  # pyflakes
  'I',  # isort
  'N',  # pep8-naming
  'PLC',  # pylint-convention
  'PLE',  # pylint-error
  'PLR',  # pylint-refactor
  'PLW',  # pylint-warning
  'RUF'  # ruff
]

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