tbplas/pyproject.toml at master · deepmodeling/tbplas · GitHub

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[build-system]
requires = ["scikit-build-core", "numpy", "cython"]
build-backend = "scikit_build_core.build"

# Metainfo and requirements
# Reference: https://pypi.org/classifiers
[project]
name = "tbplas"
version = "1.6.0"
description = "Tight-binding Package for Large-scale Simulation"
authors = [
    {name = "Yunhai Li", email = "liyunhai1016@whu.edu.cn"},
    {name = "Shengjun Yuan", email = "s.yuan@whu.edu.cn"},
]
urls = {homepage = "http://www.tbplas.net"}
license = {text = "BSD-3-Clause"}
readme = "README.rst"
keywords = [
    "condensed matter physics",
    "tight-binding model",
    "large-scale simulation"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Environment :: Console",
    "Framework :: Matplotlib",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Python :: 3",
    "Programming Language :: Cython",
    "Programming Language :: Fortran",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.7"
dependencies = ["numpy", "scipy", "matplotlib", "cython"]

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

# Build options
[tool.scikit-build]
minimum-version = "0.6"
ninja.minimum-version = "1.10"
cmake.minimum-version = "3.17"
cmake.build-type = "Release"
cmake.verbose = true
logging.level = "INFO"
build-dir = "build"
wheel.packages = ["tbplas"]
wheel.exclude = ["**.pyx", "**.F90", "**.f90", "**.h"]

[tool.scikit-build.cmake.define]
USE_INDEX64 = "OFF"
USE_MKL = "OFF"
# GCC
CMAKE_C_COMPILER = "gcc"
CMAKE_Fortran_COMPILER = "gfortran"
CMAKE_C_FLAGS = "-march=native -mtune=native"
CMAKE_Fortran_FLAGS = "-cpp -march=native -mtune=native -fopenmp -fno-second-underscore"
## Intel
#CMAKE_C_COMPILER = "icx"
#CMAKE_Fortran_COMPILER = "ifx"
#CMAKE_C_FLAGS = "-xHost"
#CMAKE_Fortran_FLAGS = "-fpp -xHost -qopenmp -ipo -heap-arrays 32"