aiida-qe-xspec/pyproject.toml at main · dbidoggia/aiida-qe-xspec · GitHub

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

[project]
authors = [
  {name = 'aiida-qe-xspec team'}
]
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',
  'Topic :: Scientific/Engineering'
]
dependencies = [
  'aiida-core>=2.6',
  'aiida-quantumespresso>=4.10',
  'gitpython'
]
dynamic = ['description', 'version']
keywords = ['aiida', 'workflows', 'core-level', 'spectroscopy']
license = {file = 'LICENSE'}
name = 'aiida-qe-xspec'
readme = 'README.md'
requires-python = '>=3.9'

[project.entry-points.'aiida.calculations']
"xspec.xspectra" = "aiida_qe_xspec.calculations.xspectra:XspectraCalculation"

[project.entry-points.'aiida.data']

[project.entry-points.'aiida.parsers']
"xspec.xspectra" = "aiida_qe_xspec.parsers.xspectra:XspectraParser"

[project.entry-points.'aiida.workflows']
'xspec.xps' = 'aiida_qe_xspec.workflows.xps:XpsWorkChain'
"xspec.xspectra.base" = "aiida_qe_xspec.workflows.xspectra.base:XspectraBaseWorkChain"
"xspec.xspectra.core" = "aiida_qe_xspec.workflows.xspectra.core:XspectraCoreWorkChain"
"xspec.xspectra.crystal" = "aiida_qe_xspec.workflows.xspectra.crystal:XspectraCrystalWorkChain"

[project.entry-points."aiidalab_qe.properties"]
"xas" = "aiida_qe_xspec.gui.xas:xas"
"xps" = "aiida_qe_xspec.gui.xps:xps"

[project.optional-dependencies]
dev = [
  'mypy==1.6.1',
  'pre-commit',
  'pytest~=6.2',
  'pytest-regressions'
]
docs = [
  'myst-parser',
  'pydata-sphinx-theme~=0.14.3',
  'sphinx~=7.2',
  'sphinx-copybutton~=0.5.0',
  'sphinx-click~=4.0',
  'sphinx-design~=0.5.0',
  'sphinx-favicon'
]

[project.urls]
documentation = 'https://aiida-qe-xspec.readthedocs.io/'
homepage = 'https://github.com/aiidaplugins/aiida-qe-xspec'
source = 'https://github.com/aiidaplugins/aiida-qe-xspec'
tracker = 'https://github.com/aiidaplugins/aiida-qe-xspec/issues'

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

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

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

[tool.mypy]
disallow_untyped_calls = false
exclude = [
  '^tests/'
]
strict = true

[[tool.mypy.overrides]]
ignore_missing_imports = true
module = [
  'ruamel.*'
]

[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 = [
  'D203',  # Incompatible with D211 `no-blank-line-before-class`
  'D213'  # Incompatible with D212 `multi-line-summary-second-line`
]
line-length = 120
select = [
  'E',  # pydocstyle
  'W',  # pydocstyle
  'F',  # pyflakes
  'I',  # isort
  'N',  # pep8-naming
  'D',  # pydocstyle
  'PLC',  # pylint-convention
  'PLE',  # pylint-error
  'PLR',  # pylint-refactor
  'PLW',  # pylint-warning
  'RUF'  # ruff
]

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