pyproject.toml

[build-system]
requires = ["scikit-build-core >=0.8", "pybind11"]
build-backend = "scikit_build_core.build"

[project]
name = "cppe"
dynamic = ["version"]
description = "C++ and Python library for Polarizable Embedding"
readme = "README.md"
requires-python = ">=3.8"
authors = [
  { name = "Maximilian Scheurer", email = "maximilian.scheurer@iwr.uni-heidelberg.de" },
  { name = "Peter Reinholdt" },
  { name = "Michael F. Herbst" },
  { name = "Lori A. Burns" },
]
classifiers = [
  "Development Status :: 5 - Production/Stable",
  "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
  "Intended Audience :: Science/Research",
  "Topic :: Education",
  "Operating System :: OS Independent",
  "Programming Language :: Python",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.8",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Topic :: Scientific/Engineering :: Chemistry",
]

[project.optional-dependencies]
test = [
  "pytest",
  "numpy",
  "h5py",
  "scipy",
  "pandas",
  "polarizationsolver@git+https://gitlab.com/robertodr/polarizationsolver.git",
]

[project.urls]
Homepage = "https://github.com/maxscheurer/cppe"
Source = "https://github.com/maxscheurer/cppe"
"Bug Tracker" = "https://github.com/maxscheurer/cppe/issues"
Changelog = "https://github.com/org/maxscheurer/releases"

[tool.scikit-build]
# Protect the configuration against future changes in scikit-build-core
minimum-version = "0.8"

# Setuptools-style build caching in a local directory
build-dir = "build/{wheel_tag}"

# Build stable ABI wheels for CPython 3.12+
wheel.py-api = "cp312"

cmake.verbose = true
cmake.version = ">=3.16"
ninja.make-fallback = false
logging.level = "INFO"
metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
sdist.cmake = true
sdist.exclude = [".github", "scripts"]
sdist.include = [
  "src/cppe/_version.py",
  "eigen3",
]

[tool.setuptools_scm]
write_to = "src/cppe/_version.py"
fallback_version = "0.3.2"

[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-ra", "--showlocals", "--strict-markers", "--strict-config"]
xfail_strict = true
filterwarnings = ["error"]
log_cli_level = "INFO"
testpaths = [
  "tests",
]

[tool.cibuildwheel]
# Necessary to see build output from the actual compilation
build-verbosity = 1

# Run pytest to ensure that the package was correctly built
test-command = "pytest {project}/tests"
test-requires = [
  "pytest",
  "numpy",
  "h5py",
  "scipy",
  "pandas",
  "polarizationsolver@git+https://gitlab.com/robertodr/polarizationsolver.git",
]
 
[tool.cibuildwheel.environment]
NINJA_STATUS = "[Built edge %f of %t in %e sec] "

# Needed for full C++17 support
[tool.cibuildwheel.macos.environment]
MACOSX_DEPLOYMENT_TARGET = "10.14"