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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 = { text = 'LGPLv2.1+' }
maintainers = [{ name = 'ASE Community', email = 'ase-users@listserv.fysik.dtu.dk' }]
classifiers = [
'Development Status :: 6 - Mature',
'License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)',
'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']
[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"]
[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"]
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