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setup.py
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setup.py
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# This file is part of tad-libcint, modified from diffqc/dqc.
#
# SPDX-License-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
#
# Original file licensed under the Apache License, Version 2.0 by diffqc/dqc.
# Modifications made by Grimme Group.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""
Setup for C Extension.
"""
from pathlib import Path
from subprocess import call
from setuptools import Extension, setup
from setuptools.command.build_ext import build_ext
module_name: str = "tad_libcint"
ext_name: str = "tad_libcint.pyscflibs"
file_dir: Path = Path(__file__).resolve().parent
# Arguments for CMake
CMAKE_ARGS = [
"-DCMAKE_BUILD_TYPE=Release",
"-DDISABLE_DFT=ON",
"-DBUILD_LIBCINT=ON",
"-DWITH_F12=OFF",
"-DPYPZPX=OFF",
# '-DWITH_RANGE_COULOMB=OFF', # no variable in CMakeLists.txt
]
# Number of cores for CMake's build step
CORES = 8
class CMakeExtension(Extension):
"""
Extension module for CMake.
"""
def __init__(self, name: str, sourcedir: str = "") -> None:
"""
Initialize a new CMakeExtension.
Parameters
----------
name : str
The name of the extension.
sourcedir : str, optional
The source directory of the extension.
"""
super().__init__(name, sources=[])
self.sourcedir = Path(sourcedir).resolve()
class CMakeBuildExt(build_ext):
"""
Build extension module for CMake.
"""
def run(self) -> None:
"""
Run the extension building process.
"""
extension = self.extensions[0]
assert extension.name == ext_name
self.build_extension(self.extensions[0])
def build_extension(self, ext: Extension) -> None:
"""
Build an extension.
Parameters
----------
ext : Extension
The extension to build.
"""
self.construct_extension(ext)
def construct_extension(self, ext: Extension) -> None:
"""
Construct an extension.
Parameters
----------
ext : Extension
The extension to construct.
"""
# libraries from PySCF
lib_dir = file_dir / "src" / module_name / "libs"
build_dir = Path(self.build_temp)
self.announce(
f"Compiling libraries from PySCF from {lib_dir} to {build_dir}", level=3
)
self.build_cmake(ext, lib_dir, build_dir)
def build_cmake(self, ext: Extension, lib_dir: Path, build_dir: Path) -> None:
"""
Build an extension with CMake.
Parameters
----------
ext : Extension
The extension to build.
lib_dir : Path
The library directory of the extension.
build_dir : Path
The build directory for CMake.
"""
extdir = Path(self.get_ext_fullpath(ext.name)).resolve().parent
self.announce("Configuring cmake", level=3)
cmake_args = ["-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=" + str(extdir)] + CMAKE_ARGS
cmd = ["cmake", f"-S{lib_dir}", f"-B{build_dir}"] + cmake_args
self.spawn(cmd)
self.announce("Building binaries", level=3)
cmd = ["cmake", "--build", str(build_dir), f"-j{CORES}"]
self.spawn(cmd)
setup(
ext_modules=[CMakeExtension(ext_name)],
cmdclass={"build_ext": CMakeBuildExt},
)