pyproject.toml

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[project]
name = "maize"
description = "Graph-based workflow manager for computational chemistry"
dynamic = ["version"]
readme = "README.md"
license = {file = "LICENSE"}
authors = [{name = "AstraZeneca"}]
maintainers = [{name = "Thomas Löhr", email = "thomas.lohr@astrazeneca.com"}]
requires-python = ">=3.10"
dependencies = [
  "networkx>=3.1",
  "dill>=0.3.6",
  "numpy>=1.24.3",
  "pyyaml>=0.2.5",
  "toml>=0.10.2",
  "matplotlib>=3.7.1",
  "beartype>=0.13.1",
  "psij-python @ git+https://github.com/ExaWorks/psij-python.git@9e1a777",
  "mypy>=1.2.0",
]

[project.optional-dependencies]
dev = [
  "pytest>=7.3.1",
  "pytest-datadir>=1.4.1",
  "pytest-mock>=3.10.0",
  "pylint>=2.17.3",
  "sphinx>=6.2.0",
  "pandoc>=3.1.1",
  "nbsphinx>=0.9.1",
  "furo>=2023.3.27",
]

[project.scripts]
maize = "maize.maize:main"

[tool.setuptools.packages.find]
include = ["maize*"]

[tool.setuptools.package-data]
"*" = ["py.typed", "../maize.toml"]

[tool.setuptools.dynamic]
version = {attr = "maize.maize.__version__"}

[tool.pytest.ini_options]
log_cli = true
log_cli_level = "DEBUG"
addopts = "-vv"
markers = ["random: run randomised workflows"]

[tool.coverage.report]
exclude_also = [
  "def __repr__",
  "if TYPE_CHECKING:",
  "if HAS_GRAPHVIZ:",
  "def _repr_mimebundle_",
  "@(abc\\.)?abstractmethod",
  "assert_never"
]

[tool.mypy]
# Note that exclude will not be honored by VS Code
# https://github.com/microsoft/vscode-python/issues/16511
exclude = 'tests/'
follow_imports = "silent"
ignore_missing_imports = true
strict = true
disable_error_code = "unused-ignore"

[tool.black]
line-length = 100

[tool.ruff]
select = ["E", "F", "W", "UP", "SIM", "PTH", "PL", "NPY"]
ignore = ["PLR", "PLW", "F401"]
line-length = 100

[tool.pylint.main]
source-roots = "./maize/*"

[tool.coverage.run]
relative_files = true