pyproject.toml

[build-system]
requires = [
    "scikit-build-core ~=0.10.7",
    "nanobind >=2.2",
    "typing-extensions >=4.0; python_version < '3.11'"
]
build-backend = "scikit_build_core.build"

# https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
[project]
name = "gemmi"
dynamic = ["version"]
requires-python = ">=3.8"
description="library for structural biology"
readme = "README.md"
authors = [
  { name = "Marcin Wojdyr", email = "wojdyr@gmail.com" },
]
urls.homepage = "https://github.com/project-gemmi/gemmi"
urls.repository = "https://github.com/project-gemmi/gemmi"
license = {text = "MPL-2.0"}  # or, at your option, LGPL-3.0
keywords = ["structural bioinformatics", "structural biology",
            "crystallography", "CIF", "mmCIF", "PDB", "CCP4", "MTZ"]
classifiers = [
  "Development Status :: 4 - Beta",
  "Intended Audience :: Developers",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)",
  "Topic :: Software Development :: Libraries :: Python Modules",
  "Topic :: Scientific/Engineering :: Bio-Informatics",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Programming Language :: C++",
  "Programming Language :: Python",
]

[tool.scikit-build]
#build-dir = "/tmp/gemmi_build2/{wheel_tag}"
experimental = true  # needed for install-dir starting with '/'
wheel.install-dir = "/data"
wheel.expand-macos-universal-tags = true  # not sure if this is useful
wheel.packages = []
sdist.exclude = ["*"]
sdist.include = [
  "/README.md",
  "/LICENSE.txt",
  "/CMakeLists.txt",
  "/pyproject.toml",
  "benchmarks/*.cpp",
  "docs/code/*.cpp",
  "examples/*.py",
  "examples/*.cpp",
  "include/gemmi/**/*.hpp",
  "include/gemmi/third_party/*.h",
  "include/gemmi/third_party/tao/**",
  "src/*.cpp",
  "prog/*.cpp",
  "prog/*.h*",
  "python/*.cpp",
  "python/*.h*",
  "python/stubs.pat",
  "python/gemmi/__init__.py",
  "third_party/README",
  "third_party/*.h",
  "third_party/zlib/*",
  "tests/*",
  "tools/gemmi-config.cmake.in",
  "!__pycache__",
  "!*.pyc"
]
cmake.build-type = "Release"
build.verbose = true
[tool.scikit-build.cmake.define]
USE_PYTHON = "ON"
GENERATE_STUBS = "ON"

[tool.scikit-build.metadata.version]
provider = "scikit_build_core.metadata.regex"
input = "include/gemmi/version.hpp"
regex = "#define GEMMI_VERSION \"(?P<value>[0-9dev.-]+)\""

[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-ra", "-q"]
testpaths = ["tests"]

[tool.codespell]
skip = 'third_party,*.pdb,*.crd,*.cif,*.mmcif,*.ent,*.log*,*.dic,*.idx,tags,*.bak,docs/_build,tests/mmcif_pdbx_v50_frag.dic,docs/*-help.txt,wasm/node_modules'
ignore-words-list = 'inout,fo,fom,te,nd,ser,unx,ket,acn,readd,conect'

[tool.cibuildwheel]
# increase pip debugging output
build-verbosity = 1
test-command = "python -m unittest discover -v -s {project}/tests/"

[tool.cibuildwheel.environment]
SKBUILD_CMAKE_ARGS = '-DBUILD_GEMMI_PROGRAM=OFF;-DINSTALL_DEV_FILES=OFF;-DBUILD_SHARED_LIBS=OFF;-DFETCH_ZLIB_NG=ON'
# Needed for full C++17 support on macOS
MACOSX_DEPLOYMENT_TARGET = "10.14"

# https://cibuildwheel.readthedocs.io/en/stable/faq/#macos-building-cpython-38-wheels-on-arm64
[[tool.cibuildwheel.overrides]]
select = "cp38-macosx_arm64"
inherit.environment = "append"  # inherit MACOSX_DEPLOYMENT_TARGET
environment.SKBUILD_CMAKE_ARGS = '-DBUILD_GEMMI_PROGRAM=OFF;-DINSTALL_DEV_FILES=OFF;-DBUILD_SHARED_LIBS=OFF;-DFETCH_ZLIB_NG=ON;-DGENERATE_STUBS=OFF'

[tool.pylint]
basic.const-naming-style = "any"
basic.variable-naming-style = "any"
basic.module-naming-style = "any"
refactoring.max-nested-blocks = 7
design.max-locals = 16
exceptions.overgeneral-exceptions = ["builtins.BaseException"]
"message control".disable = [
  "missing-module-docstring", "missing-function-docstring",
  "duplicate-code", "import-outside-toplevel", "unspecified-encoding",
  "consider-using-f-string"
]