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 :: 4 - Beta',
  '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[atomic_tools]~=2.1',
  'ase!=3.20.*',
  'click~=8.0',
  'pint~=0.16',
  'pymatgen>=2022.1.20'
]
dynamic = ['description', 'version']
keywords = ['aiida', 'workflows']
license = {file = 'LICENSE.txt'}
name = 'aiida-common-workflows'
readme = 'README.md'
requires-python = '>=3.9'

[project.entry-points.'aiida.workflows']
'common_workflows.bands.siesta' = 'aiida_common_workflows.workflows.bands.siesta.workchain:SiestaCommonBandsWorkChain'
'common_workflows.dissociation_curve' = 'aiida_common_workflows.workflows.dissociation:DissociationCurveWorkChain'
'common_workflows.eos' = 'aiida_common_workflows.workflows.eos:EquationOfStateWorkChain'
'common_workflows.relax.abinit' = 'aiida_common_workflows.workflows.relax.abinit.workchain:AbinitCommonRelaxWorkChain'
'common_workflows.relax.bigdft' = 'aiida_common_workflows.workflows.relax.bigdft.workchain:BigDftCommonRelaxWorkChain'
'common_workflows.relax.castep' = 'aiida_common_workflows.workflows.relax.castep.workchain:CastepCommonRelaxWorkChain'
'common_workflows.relax.cp2k' = 'aiida_common_workflows.workflows.relax.cp2k.workchain:Cp2kCommonRelaxWorkChain'
'common_workflows.relax.fleur' = 'aiida_common_workflows.workflows.relax.fleur.workchain:FleurCommonRelaxWorkChain'
'common_workflows.relax.gaussian' = 'aiida_common_workflows.workflows.relax.gaussian.workchain:GaussianCommonRelaxWorkChain'
'common_workflows.relax.gpaw' = 'aiida_common_workflows.workflows.relax.gpaw.workchain:GpawCommonRelaxWorkChain'
'common_workflows.relax.nwchem' = 'aiida_common_workflows.workflows.relax.nwchem.workchain:NwchemCommonRelaxWorkChain'
'common_workflows.relax.orca' = 'aiida_common_workflows.workflows.relax.orca.workchain:OrcaCommonRelaxWorkChain'
'common_workflows.relax.quantum_espresso' = 'aiida_common_workflows.workflows.relax.quantum_espresso.workchain:QuantumEspressoCommonRelaxWorkChain'
'common_workflows.relax.siesta' = 'aiida_common_workflows.workflows.relax.siesta.workchain:SiestaCommonRelaxWorkChain'
'common_workflows.relax.vasp' = 'aiida_common_workflows.workflows.relax.vasp.workchain:VaspCommonRelaxWorkChain'
'common_workflows.relax.wien2k' = 'aiida_common_workflows.workflows.relax.wien2k.workchain:Wien2kCommonRelaxWorkChain'

[project.optional-dependencies]
abinit = [
  'abipy==0.9.6',
  'aiida-abinit~=0.5.0'
]
all_plugins = [
  'abipy==0.9.6',
  'aiida-abinit~=0.5.0',
  'aiida-ase~=3.0',
  'aiida-bigdft~=0.3.0',
  'aiida-castep~=2.0',
  'aiida-cp2k~=2.0',
  'aiida-fleur~=2.0',
  'aiida-gaussian~=2.0',
  'aiida-nwchem~=3.0',
  'aiida-orca~=0.6.0',
  'aiida-quantumespresso~=4.4',
  'aiida-siesta~=2.0',
  'aiida-vasp~=3.1',
  'aiida-wien2k~=0.2.0',
  'masci-tools~=0.9'
]
bigdft = [
  'aiida-bigdft~=0.3.0'
]
castep = [
  'aiida-castep~=2.0'
]
cp2k = [
  'aiida-cp2k~=2.0'
]
docs = [
  'pydata-sphinx-theme~=0.14.3',
  'sphinx~=7.2',
  'sphinx-copybutton~=0.5.0',
  'sphinx-design~=0.5.0',
  'sphinxcontrib-details-directive~=0.1.0'
]
fleur = [
  'aiida-fleur~=2.0',
  'masci-tools~=0.9'
]
gaussian = [
  'aiida-gaussian~=2.0'
]
gpaw = [
  'aiida-ase~=3.0'
]
nwchem = [
  'aiida-nwchem~=3.0'
]
orca = [
  'aiida-orca~=0.6.0'
]
pre-commit = [
  'pre-commit~=3.6'
]
quantum_espresso = [
  'aiida-quantumespresso~=4.4'
]
siesta = [
  'aiida-siesta~=2.0'
]
tests = [
  'pytest~=7.2',
  'pgtest~=1.3,>=1.3.1',
  'pytest-regressions~=1.0'
]
vasp = [
  'aiida-vasp~=3.1'
]
wien2k = [
  'aiida-wien2k~=0.2.0'
]

[project.scripts]
acwf = 'aiida_common_workflows.cli:cmd_root'
aiida-common-workflows = 'aiida_common_workflows.cli:cmd_root'

[project.urls]
Documentation = 'https://aiida-common-workflows.readthedocs.io'
Home = 'https://github.com/aiidateam/aiida-common-workflows'
Source = 'https://github.com/aiidateam/aiida-common-workflows'

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

[tool.flit.sdist]
exclude = [
  '.gitignore',
  '.github/',
  'docs/',
  'tests/'
]

[tool.flynt]
fail-on-change = true
line-length = 120

[tool.pytest.ini_options]
filterwarnings = [
  'ignore::DeprecationWarning:abipy:',
  'ignore::DeprecationWarning:ase:',
  'ignore::DeprecationWarning:frozendict:',
  'ignore::DeprecationWarning:past:',
  'ignore::DeprecationWarning:sqlalchemy_utils:',
  'ignore::DeprecationWarning:reentry:',
  'ignore::DeprecationWarning:pkg_resources:',
  'ignore::PendingDeprecationWarning:monty:',
  'ignore::PendingDeprecationWarning:pymatgen:',
  'ignore::PendingDeprecationWarning:ruamel:',
  'ignore:Creating AiiDA configuration folder.*:UserWarning',
  'ignore:Object of type .* not in session, .* operation along .* will not proceed:sqlalchemy.exc.SAWarning'
]
markers = [
  'minimal_install: mark test as relevant for minimal install.'
]
testpaths = [
  'tests'
]

[tool.ruff]
ignore = [
  'PLR2004',  # Magic value used in comparison
  'PLE0604',  # Invalid object in `__all__`, must contain only strings
  'F403',  # Star imports unable to detect undefined names
  'F405'  # Import may be undefined or defined from star imports
]
line-length = 120
select = [
  'E',  # pydocstyle
  'W',  # pydocstyle
  'F',  # pyflakes
  'I',  # isort
  'N',  # pep8-naming
  'PLC',
  'PLE',
  'PLR',
  'PLW',
  'RUF'  # ruff
]

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

[tool.ruff.lint.isort]
known-first-party = ['src']