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pyproject.toml
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pyproject.toml
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[build-system]
build-backend = 'flit_core.buildapi'
requires = ['flit_core >=3.4,<4']
[project]
authors = [{name = 'Sebastiaan P. Huber', email = '[email protected]'}]
classifiers = [
'Development Status :: 5 - Production/Stable',
'Framework :: AiiDA',
'License :: OSI Approved :: MIT License',
'Operating System :: POSIX :: Linux',
'Operating System :: MacOS :: MacOS X',
'Programming Language :: Python',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
'Programming Language :: Python :: 3.12'
]
dependencies = [
'aiida-core~=2.6',
'click~=8.0',
'pint~=0.23.0',
'requests~=2.20'
]
dynamic = ['description', 'version']
keywords = ['aiida', 'pseudopotentials']
license = {file = 'LICENSE.txt'}
name = 'aiida-pseudo'
readme = 'README.md'
requires-python = '>=3.9'
[project.entry-points.'aiida.data']
'pseudo' = 'aiida_pseudo.data.pseudo.pseudo:PseudoPotentialData'
'pseudo.jthxml' = 'aiida_pseudo.data.pseudo.jthxml:JthXmlData'
'pseudo.psf' = 'aiida_pseudo.data.pseudo.psf:PsfData'
'pseudo.psml' = 'aiida_pseudo.data.pseudo.psml:PsmlData'
'pseudo.psp8' = 'aiida_pseudo.data.pseudo.psp8:Psp8Data'
'pseudo.upf' = 'aiida_pseudo.data.pseudo.upf:UpfData'
'pseudo.vps' = 'aiida_pseudo.data.pseudo.vps:VpsData'
[project.entry-points.'aiida.groups']
'pseudo.family' = 'aiida_pseudo.groups.family.pseudo:PseudoPotentialFamily'
'pseudo.family.cutoffs' = 'aiida_pseudo.groups.family.cutoffs:CutoffsPseudoPotentialFamily'
'pseudo.family.pseudo_dojo' = 'aiida_pseudo.groups.family.pseudo_dojo:PseudoDojoFamily'
'pseudo.family.sssp' = 'aiida_pseudo.groups.family.sssp:SsspFamily'
[project.optional-dependencies]
dev = [
'pre-commit~=2.2',
'pytest>=6.0'
]
docs = [
'sphinx~=6.0',
'sphinx-copybutton~=0.5.0',
'sphinx-book-theme~=1.0',
'sphinx-autoapi~=3.0',
'sphinx-click~=4.0'
]
[project.scripts]
aiida-pseudo = 'aiida_pseudo.cli:cmd_root'
[project.urls]
Documentation = 'https://aiida-pseudo.readthedocs.io'
Home = 'https://github.com/aiidateam/aiida-pseudo'
Source = 'https://github.com/aiidateam/aiida-pseudo'
[tool.flit.module]
name = 'aiida_pseudo'
[tool.flit.sdist]
exclude = [
'.github/',
'docs/',
'tests/'
]
[tool.flynt]
fail-on-change = true
line-length = 120
[tool.pytest.ini_options]
filterwarnings = [
'ignore:Creating AiiDA configuration folder.*:UserWarning',
'ignore:.*:sqlalchemy.exc.SAWarning'
]
minversion = '6.0'
testpaths = [
'tests'
]
[tool.ruff]
ignore = [
'F403', # Star imports unable to detect undefined names
'F405', # Import may be undefined or defined from star imports
'PLR0911', # Too many return statements
'PLR0912', # Too many branches
'PLR0913', # Too many arguments in function definition
'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'