pyproject.toml

[build-system]
requires = ["setuptools>=61.0.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"

[project]
name = "nomad-schema-plugin-simulation-workflow"
dynamic = ["version"]
description = "Simulation workflow schema plugin for NOMAD."
readme = "README.md"
authors = [{ name = "The NOMAD Authors" }]
license = { text = "Apache-2.0" }
dependencies = [
    "nomad-lab>=1.3.6.dev1",
    "nomad-schema-plugin-run>=1.0.1",
    "mdanalysis==2.7.0",
    "scipy>=1.7.1",
    "networkx>=2.6.3",
]
requires-python = ">=3.9"

[project.urls]
homepage = "https://github.com/nomad-coe/nomad-schema-simulation-workflow-plugin"

[tool.uv]
dev-dependencies = [
    "nomad-normalizer-plugin-bandstructure@git+https://github.com/nomad-coe/nomad-normalizer-plugin-bandstructure.git@develop",
    "nomad-normalizer-plugin-system@git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@develop",
    'mypy==1.0.1',
    'pytest>= 5.3.0, <8',
    'pytest-timeout>=1.4.2',
    'pytest-cov>=2.7.1',
    'ruff>=0.6',
    'typing-extensions>=4.12',

]
extra-index-url = [
    "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple",
]

[tool.ruff]
include = ["simulationworkflowschema/*.py", "tests/*.py"]
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"]

# Same as Black.
line-length = 88
indent-width = 4

[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]
include = ["simulationworkflowschema*"]

[tool.setuptools_scm]

[project.entry-points.'nomad.plugin']
simulationworkflowschema = "simulationworkflowschema:simulationworkflow_schema_entry_point"