pyproject.toml

[build-system]
requires = ["scikit-build-core>=0.10", "numpy>=2.0"]
build-backend = "scikit_build_core.build"

[project]
name = "irmsd"
version = "0.1.2"
description = "irmsd: A package for the calculation of the permutation-invariant root-mean-square-deviation (RMSD) of atomic positions."
readme = "README.md"
license = { file = "LICENSE" }
authors = [{ name = "Philipp Pracht" }, { name = "Tobias Kaczun"}]
requires-python = ">=3.10"
dependencies = ["numpy>=2.0"]

[project.optional-dependencies]
ase = ["ase>=3.22.1"]
rdkit = ["rdkit>=2025.9.2"]
dev = ["pytest", "pytest-cov"]
docs = ["sphinx>=8.2.3", "shibuya", "myst-parser"]

[project.urls]
Homepage = "https://github.com/pprcht/irmsd"
Issues = "https://github.com/pprcht/irmsd/issues"

[tool.scikit-build]
build-dir = "build"
editable.mode = "redirect"
wheel.packages = ["src/irmsd"]
wheel.expand-macos-universal-tags = true
# Fortran lib is loaded via ctypes, so wheels are Python-version independent
wheel.py-api = "py3"

#[tool.scikit-build.cmake]
#build-type = "Debug"

[project.scripts]
irmsd = "irmsd.cli:main"

[tool.pytest.ini_options]
addopts = [
  "--color=yes",
  "--strict-markers",
]
markers = [
  "slow: slow tests",
]
testpaths = "tests/"

[tool.cibuildwheel]
build = ["cp310-*", "cp311-*", "cp312-*", "cp313-*", "cp314-*"]
skip = ["pp*", "*-musllinux*"]
test-command = "pytest -q {project}/tests"
test-requires = ["pytest", "numpy"]
# the wheel tests check that OpenMP really made it into the wheel
test-environment = { IRMSD_EXPECT_OPENMP = "1" }

[tool.cibuildwheel.linux]
before-all = "yum install -y gcc-gfortran"
environment = { FC = "gfortran", SKBUILD_CMAKE_DEFINE = "IRMSD_REQUIRE_OPENMP=ON" }

[tool.cibuildwheel.macos]
environment = { FC = "gfortran", SKBUILD_CMAKE_DEFINE = "IRMSD_REQUIRE_OPENMP=ON" }