pyproject.toml

[build-system]
requires = ["wheel", "setuptools>=64", "setuptools_scm>=8"]
build-backend = "setuptools.build_meta"

[project]
name = "mindlessgen"
authors = [
    { name = "Marcel Müller", email = "marcel.mueller@thch.uni-bonn.de" },
    { name = "Jonathan Schöps", email = "s6jtscho@uni-bonn.de" },
]
description = "Mindless Molecule Generator"
readme = "README.md"
requires-python = ">=3.10"
license = { file = "LICENSE.md" }
classifiers = [
    "License :: OSI Approved :: Apache-2.0 License",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering",
    "Typing :: Typed",
]
dependencies = ["numpy", "networkx", "toml"]
dynamic = ["version"]

[project.urls]
GitHub = "https://github.com/grimme-lab/MindlessGen"
Changelog = "https://github.com/grimme-lab/MindlessGen/blob/main/CHANGELOG.md"
Issues = "https://github.com/grimme-lab/MindlessGen/issues"

[project.optional-dependencies]
dev = [
    "ruff==0.5.7",
    "mypy",
    "covdefaults",
    "coverage",
    "pre-commit",
    "pytest",
    "tox",
    "setuptools_scm>=8",
    "types-toml",
]

[project.scripts]
mindlessgen = "mindlessgen:console_entry_point"

[tool.setuptools_scm]
version_file = "src/mindlessgen/__version__.py"

[tool.pytest.ini_options]
testpaths = ["test"]
pythonpath = ["src"]
# set marker for optional tests
markers = "optional: mark test as optional"

[tool.coverage.run]
plugins = ["covdefaults"]
source = ["./src"]
# Exclude interfaces to external programs from coverage
omit = ["src/mindlessgen/qm/xtb.py", "src/mindlessgen/qm/orca.py"]

[tool.coverage.report]
fail_under = 50