vbcsr/pyproject.toml at main · DeepElectron/vbcsr · GitHub

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[build-system]
requires = ["scikit-build-core>=0.8", "pybind11", "cmake>=3.15", "ninja"]
build-backend = "scikit_build_core.build"

[project]
name = "vbcsr"
version = "0.2.2"
description = "Variable Block Compressed Sparse Row Matrix with MPI support"
readme = "README.md"
requires-python = ">=3.8"
license = {text = "AGPL-3.0"}
authors = [
  {name = "zhanghao", email = "yinzhanghao.zhou@mail.mcgill.ca"},
]
dependencies = [
    "numpy",
    "scipy",
    "ase"
]

classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)",
    "Operating System :: POSIX :: Linux",
    "Topic :: Scientific/Engineering :: Mathematics",
]

[project.optional-dependencies]
mpi = ["mpi4py"]


[tool.scikit-build]
# Install the python package 'vbcsr'
wheel.packages = ["vbcsr"]
# CMake configuration
build.verbose = true
logging.level = "INFO"

[tool.cibuildwheel]
build-verbosity = 1
# Skip 32-bit builds, musllinux, and PyPy
skip = ["*-manylinux_i686", "*-musllinux_*", "pp*"]
# Use manylinux_2_28 (AlmaLinux 8) to avoid CentOS 7 EOL issues
manylinux-x86_64-image = "manylinux_2_28"

[tool.cibuildwheel.linux]
before-all = "dnf install -y openmpi-devel openblas-devel"
environment = { PATH="/usr/lib64/openmpi/bin:$PATH", LD_LIBRARY_PATH="/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH", PKG_CONFIG_PATH="/usr/lib64/openmpi/lib/pkgconfig:$PKG_CONFIG_PATH" }
# Ensure CMake finds the right MPI
config-settings = "cmake.define.VBCSR_ENABLE_TESTS=OFF"