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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools<69.3.0", "setuptools-scm"]
build-backend = "setuptools.build_meta"
[project]
name = 'nomad-lab'
description = 'The NOvel MAterials Discovery (NOMAD) Python package'
readme = "README.md"
authors = [
{ name = "NOMAD Laboratory", email = '[email protected]' },
]
dynamic = ["version"]
license = { text = "Apache-2.0" }
requires-python = ">=3.9"
dependencies = [
'aniso8601>=7.0.0',
'ase~=3.22.0',
'bitarray>=2.3.5',
'cachetools>=4.2.4',
'click>=7.1.2',
'docstring-parser>=0.12',
'elasticsearch-dsl==7.4.0',
'h5py>=3.6.0',
'hjson>=3.0.2',
'httpx>=0.23.3',
'importlib_metadata~=7.1.0',
'jmespath>=0.10.0',
'lxml>=5.2',
'lxml-html-clean>=0.1.0',
'matid>=2.1.2',
'mdanalysis==2.7.0',
'networkx>=2.6.3',
'nptyping~=1.4.4',
'numpy>=1.22.4,<2.0.0',
'openpyxl>=3.0.0',
'orjson',
'pandas>=2.0.0',
'panedr>=0.2',
'parmed>=3.0.0',
'pint==0.17',
'pydantic>=1.10.8,<2.0.0',
'pymatgen>=2023.5.10',
'python-keycloak>=0.26.1',
'python-magic==0.4.24',
'pytz>=2022.7.1',
'pyyaml>=6.0',
'requests>=2.27.1,<2.32.0',
'rfc3161ng>=2.1.3',
'scikit-learn>=1.0.2',
'scipy>=1.7.1',
'toposort',
'kaleido==0.2.1',
'wrapt>=1.12.1',
'xarray>=0.20.2',
'unidecode==1.3.2',
]
[project.urls]
homepage = "https://nomad-lab.eu/"
documentation = "https://nomad-lab.eu/prod/v1/docs"
repository = 'https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR'
[project.optional-dependencies]
parsing = [
'asr==0.4.1',
'h5py==3.11.0',
'netCDF4==1.6.5',
'nomad-openbis',
'rdkit==2023.9.5',
'python-magic-bin; sys_platform == "win32"',
]
infrastructure = [
'asgiref~=3.5',
'bagit==1.8.1',
'basicauth==0.4.1',
'beautifulsoup4',
'celery',
'dockerspawner==13.0.0',
'elasticsearch==7.17.1',
'fastapi<0.100', # later versions pending pydantic v2 upgrade
'filelock==3.3.1',
'gitpython',
'gunicorn>=21.2.0,<22.0.0',
'h5grove[fastapi]==1.3.0',
'html5lib==1.1',
'inflection==0.5.1',
'itsdangerous>=2.1.2',
'jsonschema[format]==4.17.3',
'jupyterhub==4.0.2',
'm2r==0.2.1',
'pymongo==4.6.3',
'mongoengine>=0.20',
'msgpack',
'oauthenticator==15.1.0',
'optimade[mongo]==0.22.1',
'pyjwt[crypto]==2.6.0',
'python-json-logger==2.0.2',
'python-logstash==0.4.6',
'python-multipart',
'rdflib==5.0.0',
'recommonmark==0.7.1',
'runstats==2.0.0',
'structlog',
'tabulate==0.8.9',
'uvicorn[standard]',
'validators==0.18.2',
'zipstream-new==1.1.5',
]
dev = [
'aiosmtpd',
'astroid>=2.5.1',
'build',
'devtools',
'essential-generators==1.0',
'markupsafe',
'mkdocs-click',
'mkdocs-git-revision-date-localized-plugin',
'mkdocs-glightbox',
'mkdocs-macros-plugin',
'mkdocs-material-extensions',
'mkdocs-material',
'mkdocs-redirects',
'mkdocs',
'mypy==1.0.1', # bug: incompatible with derived models of pydantic v1
'names==0.3.0',
'uv>=0.2.35',
'pycodestyle',
'pytest-asyncio',
'pytest-cov>=2.7.1',
'pytest-timeout>=1.4.2',
'pytest-xdist>=1.30.0',
'pytest>= 5.3.0, <8',
'pytest-split',
'python-gitlab==2.10.1',
'rope==0.21.0',
'ruamel.yaml',
'ruff',
'twine==3.4.2',
'typed-ast>=1.4.2',
]
[project.scripts]
nomad = "nomad.cli:run_cli"
[tool.ruff]
include = ["nomad/*.py", "tests/*.py"]
exclude = ["dependencies"]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.lint]
select = [
"E", # pycodestyle
"W", # pycodestyle
"PL", # pylint
]
ignore = [
"E501", # Line too long ({width} > {limit} characters)
"E701", # Multiple statements on one line (colon)
"E731", # Do not assign a lambda expression, use a def
"E402", # Module level import not at top of file
"PLR0911", # Too many return statements
"PLR0912", # Too many branches
"PLR0913", # Too many arguments in function definition
"PLR0915", # Too many statements
"PLR2004", # Magic value used instead of constant
"PLW0603", # Using the global statement
"PLW2901", # redefined-loop-name
"PLR1714", # consider-using-in
"PLR5501", # else-if-used
]
fixable = ["ALL"]
[tool.ruff.format]
# use single quotes for strings.
quote-style = "single"
# indent with spaces, rather than tabs.
indent-style = "space"
# Like Black, respect magic trailing commas.
skip-magic-trailing-comma = false
# Like Black, automatically detect the appropriate line ending.
line-ending = "auto"
[tool.setuptools.packages.find]
where = [
".",
"dependencies/nomad-dos-fingerprints",
"dependencies/parsers/atomistic",
"dependencies/parsers/database",
"dependencies/parsers/eelsdb",
"dependencies/parsers/electronic",
"dependencies/parsers/workflow",
"dependencies/parsers/simulation",
]
exclude = ["tests*"]
namespaces = false
[tool.mypy]
strict = false
ignore_missing_imports = true
follow_imports = "silent"
no_strict_optional = true
disable_error_code = "import, annotation-unchecked"
[tool.setuptools_scm]
[tool.uv]
index-url = "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple"