pyproject.toml

[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 = 'markus.scheidgen@physik.hu-berlin.de' },
]
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>=2.0.1',
    'mdanalysis==2.5.0',
    'networkx>=2.6.3',
    'nptyping~=1.4.4',
    'numpy>=1.22.4,<2.0.0',
    'openpyxl>=3.0.0',
    'orjson',
    'pandas>=1.3.5,<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',
    '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',
    'quippy-ase==0.9.14',
    'rdkit==2023.9.5',
    'pylibmagic; sys_platform == "darwin"',
    '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',
    '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",
    "dependencies/schema/simulation/workflow",
    "dependencies/schema/simulation/run",
    "dependencies/normalizers/simulation/workflow",
    "dependencies/normalizers/simulation/dos",
    "dependencies/normalizers/simulation/band_structure",
    "dependencies/normalizers/simulation/system",
    "dependencies/normalizers/simulation/dos",
    "dependencies/schema/simulation/run",
    "dependencies/normalizers/simulation/soap",
    "dependencies/normalizers/simulation/spectra",
]
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]