ase-abacus/pyproject.toml at abacus-neb · ieiue/ase-abacus · GitHub

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[build-system]
requires = ['setuptools >= 61.0.0']
build-backend = 'setuptools.build_meta'

[project]
name = 'ase'
description='Atomic Simulation Environment'
dynamic = ['version']
readme = 'README.rst'
license-files = ['LICENSE']
maintainers = [{ name = 'ASE Community', email = 'ase-users@listserv.fysik.dtu.dk' }]
classifiers = [
    'Development Status :: 6 - Mature',
    'Intended Audience :: Science/Research',
    'Operating System :: OS Independent',
    'Programming Language :: Python :: 3',
    'Programming Language :: Python :: 3.9',
    'Programming Language :: Python :: 3.10',
    'Programming Language :: Python :: 3.11',
    'Programming Language :: Python :: 3.12',
    'Intended Audience :: Science/Research',
    'Topic :: Scientific/Engineering :: Physics'
]
requires-python = '>=3.9'
dependencies = [
    'numpy>=1.19.5',  # January 2021
    'scipy>=1.6.0',  # December 2020
    'matplotlib>=3.3.4'  # January 2021 (3.3.0 is July 2020)
]

[project.urls]
Homepage = 'https://wiki.fysik.dtu.dk/ase/'
Repository = 'https://gitlab.com/ase/ase.git'
Issues = 'https://gitlab.com/ase/ase/issues/'

[project.scripts]
ase = 'ase.cli.main:main'

[project.optional-dependencies]
docs = ['sphinx', 'sphinx_rtd_theme', 'pillow']
test = ['pytest>=7.0.0', 'pytest-xdist>=2.1.0']
spglib = ['spglib>=1.9']
lint = ['mypy', 'ruff', 'coverage', 'types-docutils', 'types-PyMySQL', 'flake8']

[tool.setuptools.package-data]
ase = [
    'spacegroup/spacegroup.dat',
    'collections/*.json',
    'db/templates/*',
    'db/static/*',
    'py.typed',
    'test/pytest.ini',
    'test/testdata/**',
]

[tool.setuptools.dynamic]
version = {attr = 'ase.__version__'}

[tool.pytest.ini_options]
testpaths = ['ase/test']
markers = [
    'calculator: parametrizes calculator tests with calculator factories',
    'calculator_lite: for calculator tests; include in calculators-lite job',
    'optimize: tests of optimizers',
    'slow: test takes longer than a few seconds',
]

[tool.mypy]
ignore_missing_imports = true
no_implicit_optional = false
enable_error_code = 'ignore-without-code'

[tool.coverage.run]
source = ['ase']

[tool.coverage.report]
exclude_also = [
    'if TYPE_CHECKING:',
    'if __name__ == .__main__.:'
]

[tool.ruff]
line-length = 80
exclude = ['./build/', './dist', './doc/build']
src = ['ase', 'doc']

[tool.ruff.format]
quote-style = 'single'
skip-magic-trailing-comma = false

[tool.ruff.lint]
preview = true  # necessary to activate many pycodestyle rules
select = [
    'F',  # Pyflakes
    'E',  # pycodestyle
    'W',  # pycodestyle
    'I'   # isort
]
ignore = [
    'E741',  # ambiguous-variable-name
    'W505',  # doc-line-too-long
]

[tool.ruff.lint.pycodestyle]
max-line-length = 80
max-doc-length = 80

[tool.ruff.lint.pydocstyle]
convention = 'numpy'

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

[tool.scriv]
output_file = 'doc/changelog.rst'
insert_marker = 'scriv-auto-changelog-start'
end_marker = 'scriv-auto-changelog-end'
categories = [
    'I/O',
    'Calculators',
    'Optimizers',
    'Molecular dynamics',
    'GUI',
    'Development',
    'Other changes',
    'Bugfixes'
]