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pyproject.toml
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[build-system]
requires = ['flit_core>=3.4,<4']
build-backend = 'flit_core.buildapi'
[project]
name = 'aiida-ase'
dynamic = ['description', 'version']
authors = [
{name = 'The AiiDA team', email = '[email protected]'}
]
readme = 'README.md'
license = {file = 'LICENSE.txt'}
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 :: 3.8',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
'Topic :: Scientific/Engineering'
]
keywords = ['aiida', 'workflows', 'ase']
requires-python = '>=3.8'
dependencies = [
'aiida-core~=2.0',
'ase',
]
[project.urls]
Source = 'https://github.com/aiidaplugins/aiida-ase'
[project.optional-dependencies]
docs = [
'sphinx',
'sphinx-autoapi',
'sphinx-book-theme',
'sphinx-click',
'sphinx-copybutton'
]
pre-commit = [
'pre-commit',
'pylint',
]
tests = [
'pgtest',
'pytest',
'pytest-regressions',
]
[project.entry-points.'aiida.calculations']
'ase.ase' = 'aiida_ase.calculations.ase:AseCalculation'
[project.entry-points.'aiida.parsers']
'ase.ase' = 'aiida_ase.parsers.ase:AseParser'
'ase.gpaw' = 'aiida_ase.parsers.gpaw:GpawParser'
[project.entry-points.'aiida.workflows']
'ase.gpaw.base' = 'aiida_ase.workflows.base:GpawBaseWorkChain'
[tool.flit.module]
name = 'aiida_ase'
[tool.flit.sdist]
exclude = [
'.github/',
'docs/',
'tests/',
'.gitignore',
'.pre-commit-config.yaml',
'.readthedocs.yml',
]
[tool.flynt]
line-length = 120
fail-on-change = true
[tool.isort]
force_sort_within_sections = true
include_trailing_comma = true
line_length = 120
multi_line_output = 3
[tool.pytest.ini_options]
filterwarnings = [
'ignore:Creating AiiDA configuration folder.*:UserWarning'
]
[tool.pylint.basic]
good-names = ['pk']
[tool.pylint.format]
max-line-length = 120
[tool.pylint.messages_control]
disable = [
'attribute-defined-outside-init',
'duplicate-code',
'fixme',
'import-outside-toplevel',
'invalid-name',
'raise-missing-from',
'too-few-public-methods',
'too-many-ancestors',
'too-many-arguments',
'use-a-generator',
]
[tool.yapf]
align_closing_bracket_with_visual_indent = true
based_on_style = 'google'
coalesce_brackets = true
column_limit = 120
dedent_closing_brackets = true
indent_dictionary_value = false
split_arguments_when_comma_terminated = true