pyproject.toml

[build-system]
requires = ["setuptools>=77", "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 = 'markus.scheidgen@physik.hu-berlin.de' },
]
dynamic = ["version"]
license = { text = "Apache-2.0" }
requires-python = ">=3.10"

dependencies = [
    'ase~=3.22.0', # breaking changes in later versions
    'bitarray>=2.3.5',
    'cachetools>=4.2.4',
    'click>=7.1.2',
    'docstring-parser>=0.12',
    'elasticsearch-dsl>=7,<8',
    'h5py>=3.6.0',
    'httpx>=0.23.3,<0.28',
    'jmespath>=0.10.0',
    'jsonpath-ng',
    'lxml>=5.2',
    'matid>=2.1.3',
    'msgpack>=1',
    'msgspec',
    'numpy>=1.22.4,<2',
    'orjson>=1.0',
    'pandas>=2',
    'pint==0.17',
    'plotly<6', # version 6.0.0 not fully compatible with our GUI
    'py-spy', # for on-server profiling
    'pydantic>=2',
    'pyinstrument', # for endpoint profiling
    'pymatgen>=2023.5.10',
    'python-keycloak>=0.26.1',
    'python-magic-bin;sys_platform=="win32"',
    'python-magic',
    'pytz>=2022.7.1',
    'pyyaml>=6.0',
    'requests>=2.27.1,<2.32.0',
    'rfc3161ng>=2.1.3',
    'scipy>=1.7.1',
    'unidecode',
    'xarray>=0.20.2',
]

[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 = []
infrastructure = [
    'beautifulsoup4>=4,<=4.12.3', # 4.13 introduced breaking changes
    'blinker', # mongoengine needs this for signals
    'celery>=5',
    'dockerspawner',
    'fastapi',
    'gunicorn',
    'h5grove[fastapi]',
    'jupyterhub',
    'mongoengine',
    'oauthenticator',
    'optimade[mongo]',
    'pyjwt[crypto]',
    'python-logstash',
    'python-multipart',
    'rdflib==5', # breaking changes in DCT.dataset in later versions
    'structlog',
    'tabulate',
    'uvicorn[standard]',
    'validators',
    'zipstream-ng',
]
dev = [
    'aiosmtpd>=1',
    'devtools',
    'essential_generators',
    'mkdocs-click',
    'mkdocs-git-revision-date-localized-plugin',
    'mkdocs-glightbox',
    'mkdocs-macros-plugin',
    'mkdocs-material-extensions',
    'mkdocs-material',
    'mkdocs-redirects',
    'mkdocs',
    'mypy>=1.15',
    'pytest-asyncio',
    'pytest-cov',
    'pytest-split',
    'pytest-timeout',
    'pytest-xdist',
    'pytest',
    'python-gitlab',
    'ruff',
    'setuptools>=70', # py3.12 doesn't bundle in setuptools, but this is required by mongomock lib
]


[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
    "F401", # remove unused import
    "I001", # sort imports
    "PL", # pylint
    "UP", # pyupgrade
    "W", # pycodestyle
]
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"]
isort.split-on-trailing-comma = false

[tool.ruff.lint.extend-per-file-ignores]
"__init__.py" = ["F401", "I001"]
"nomad/app/v1/models/graph/utils.py" = [
    "UP007",
] # causes pydantic model building errors

[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 = ["."]
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"
plugins = ["pydantic.mypy"]

[tool.setuptools_scm]

[tool.uv]
extra-index-url = [
    "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple",
]
override-dependencies = [
    'elasticsearch-dsl>=7,<8',
    'python-magic',
    'unidecode',
]

[tool.pytest.ini_options]
asyncio_default_fixture_loop_scope = "function"
testpaths = ["tests"]
filterwarnings = [
    "ignore::DeprecationWarning",
    "ignore::SyntaxWarning",
]