pyproject.toml

[build-system]
requires = [
  "cython >= 0.28",
  # Builds against numpy 2.x are runtime-compatible with numpy 1.x
  "numpy>=2.0",
  "scikit-build-core >= 0.10",
  # Avoid msvc incompatibility by compiling with zig cc
  "ziglang==0.13.0.post1 ; platform_system == 'Windows'",
  # Build against scipy-openblas32 by default for easier installation
  'scipy-openblas32 == 0.3.28.0.2',
]
build-backend = "scikit_build_core.build"

[project]
name = "dofulator"
version = "0.0.1"
description = "Python interface to Dofulator for DoF calculation of atoms with rigid constraints"
requires-python = ">= 3.10"
dependencies = [
  'numpy>=1.23.2',
  'scipy-openblas32',
]

[project.optional-dependencies]
mdanalysis = [
  'MDAnalysis>=2.8.0',
]

[external]
optional-host-requires = [
  'virtual:interface/blas',
  'virtual:interface/lapack',
]

[tool.scikit-build]
minimum-version = "build-system.requires"
build.targets = ["c_dofulator"]
ninja.make-fallback = false

[tool.scikit-build.cmake.define]
# Need int64_t atom tags for MDAnalysis compatibility
DOF_ATOM_TAG_TYPE = "int64_t"
# Build library only without frontend
DOF_LIBRARY_ONLY = "ON"
# Base library must be statically linked to cython library
DOF_SHARED_LIB = "OFF"
# Python components must be enabled
DOF_ENABLE_PYTHON = "ON"
# Build against scipy-openblas32 for simpler portability
DOF_USE_SCIPY_OPENBLAS32 = "ON"

[[tool.scikit-build.overrides]]
if.any.platform-system = "(win32|cygwin|msys)"
# Enable zig cc in ziglang package of isolated build environment
# as C compiler to avoid incompatibilities in msvc
inherit.cmake.define = "append"
cmake.define.DOF_USE_PY_ZIGLANG = "ON"
# Patch stack_probe.zig to avoid a windows bug.
# This can be removed in future when the next zig version is released.
cmake.define.PATCH_ZIGLANG_0_13_0_STACK_PROBE = "ON"
# Force Ninja build system on windows
inherit.cmake.args = "prepend"
cmake.args = ["-GNinja"]

[tool.pytest.ini_options]
minversion = '6.0'
addopts = [
  '--import-mode=importlib',
]
pythonpath = 'python'
testpaths = [
  'tests/python',
]