pyproject.toml

[build-system]
requires = ["setuptools>=64.0.1", "setuptools-scm[toml]>=6.2"]
backend-path = ["src/pynxtools"]
build-backend = "_build_wrapper"

[project]
name = "pynxtools"
dynamic = ["version"]
authors = [
    { name = "The NOMAD Authors" },
]
description = "Extend NeXus for experiments and characterization in Materials Science and Materials Engineering and serve as a NOMAD parser implementation for NeXus."
readme = "README.md"
license = { file = "LICENSE" }
requires-python = ">=3.9"
classifiers = [
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "License :: OSI Approved :: Apache Software License",
    "Operating System :: OS Independent",
]
dependencies = [
    "click>=7.1.2",
    "click_default_group",
    "h5py>=3.6.0",
    "xarray>=0.20.2",
    "PyYAML>=6.0",
    'numpy>=1.22.4,<2.0.0',
    "pandas>=1.3.2",
    "ase>=3.19.0",
    "mergedeep",
    "importlib-metadata",
    "lxml>=4.9.1",
    "toposort>=1.10.0",
    "anytree",
    "pint",
    "cachetools",
]

[project.urls]
"Homepage" = "https://github.com/FAIRmat-NFDI/pynxtools"
"Bug Tracker" = "https://github.com/FAIRmat-NFDI/pynxtools/issues"

[project.optional-dependencies]
docs = [
    "mkdocs",
    "mkdocs-material",
    "mkdocs-material-extensions",
    "mkdocs-macros-plugin",
    "mkdocs-click",
    "markdown-include",
]
dev = [
    "mypy",
    "ruff>=0.12.0",
    "pytest",
    "pytest-timeout",
    "pytest-cov",
    "pytest-xdist",
    "structlog",
    "types-pyyaml",
    "types-pytz",
    "types-requests",
    "pre-commit",
    "debugpy",
]
convert = [
    "pynxtools[apm,ellips,em,igor,mpes,raman,spm,xps,xrd]",
]

apm = [
    "pynxtools-apm>=0.2.3",
]
ellips = [
    "pynxtools-ellips>=0.0.10",
]
em = [
    "pynxtools-em>=0.3.2",
]
igor = [
    "pynxtools-igor>=0.1.2",
]
mpes = [
    "pynxtools-mpes>=0.2.3",
]
raman = [
    "pynxtools-raman>=0.0.11",
]
spm = [
    "pynxtools-spm>=0.1.2",
]
xps = [
    "pynxtools-xps>=0.5.2",
]
xrd = [
    "pynxtools-xrd>=0.0.5",
]

[project.entry-points.'nomad.plugin']
nexus_parser = "pynxtools.nomad.entrypoints:nexus_parser"
nexus_schema = "pynxtools.nomad.entrypoints:nexus_schema"
nexus_data_converter = "pynxtools.nomad.entrypoints:nexus_data_converter"
nexus_app = "pynxtools.nomad.entrypoints:nexus_app"
simple_nexus_example = "pynxtools.nomad.entrypoints:simple_nexus_example"

[project.scripts]
read_nexus = "pynxtools.nexus.nexus:main"
dataconverter = "pynxtools.dataconverter.convert:main_cli"
generate_eln = "pynxtools.eln_mapper.eln_mapper:get_eln"
validate_nexus = "pynxtools.dataconverter.validate_file:validate_cli"

[tool.setuptools.package-data]
pynxtools = ["definitions/**/*.xml", "definitions/**/*.xsd"]
"pynxtools.dataconverter.readers.hall" = ["enum_map.json"]
"pynxtools.dataconverter.readers.rii_database.formula_parser" = ["dispersion_function_grammar.lark"]

[tool.setuptools.packages.find]
where = [
    "src",
]
exclude = ["src/pynxtools/definitions*"]

[tool.setuptools_scm]
version_scheme = "no-guess-dev"
local_scheme = "node-and-date"

[tool.ruff]
include = ["src/*.py", "tests/*.py"]
exclude = ["src/pynxtools/definitions"]
line-length = 88
indent-width = 4

[tool.ruff.lint]
select = [
    "E", # pycodestyle
    "W", # pycodestyle
    "PL", # pylint
    "UP", # pyupgrade
    # "F401", # remove unused import
    "I001", # sort imports
    # "NPY201", # reactivate when np>2.0 is used
]
ignore = [
    "E402", # Module level import not at top of file
    "E501", # Line too long ({width} > {limit} characters)
    "E701", # Multiple statements on one line (colon)
    "E731", # Do not assign a lambda expression, use a def
    "PLC0415", # `import` should be at the top-level of a file
    "PLR0904", # too-many-public-methods
    "PLR0911", # Too many return statements
    "PLR0912", # Too many branches
    "PLR0913", # Too many arguments in function definition
    "PLR0915", # Too many statements
    "PLR0917", # too-many-positional-arguments
    "PLR1714", # consider-using-in
    "PLR2004", # Magic value used instead of constant
    "PLR5501", # else-if-used
    "PLW0603", # Using the global statement
    "PLW2901", # redefined-loop-name,
]
fixable = ["ALL"]
isort.split-on-trailing-comma = false

[tool.ruff.format]
quote-style = "double"
indent-style = "space"
skip-magic-trailing-comma = false
line-ending = "auto"

[tool.mypy]
strict = false
ignore_missing_imports = true
follow_imports = "silent"
no_strict_optional = true
disable_error_code = "import, annotation-unchecked"
exclude = ["src/pynxtools/definitions/*"]