#!/usr/bin/env python # Copyright 2014-2020 The PySCF Developers. All Rights Reserved. # # 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. import os from setuptools import setup, find_packages, Extension from setuptools.command.build_ext import build_ext CLASSIFIERS = [ 'Development Status :: 5 - Production/Stable', 'Intended Audience :: Science/Research', 'Intended Audience :: Developers', 'License :: OSI Approved :: Apache Software License', 'Programming Language :: C', 'Programming Language :: Python', 'Programming Language :: Python :: 3.6', 'Programming Language :: Python :: 3.7', 'Programming Language :: Python :: 3.8', 'Programming Language :: Python :: 3.9', 'Topic :: Software Development', 'Topic :: Scientific/Engineering', 'Operating System :: POSIX', 'Operating System :: Unix', 'Operating System :: MacOS', ] NAME = 'pyscf' MAINTAINER = 'Qiming Sun' MAINTAINER_EMAIL = 'osirpt.sun@gmail.com' DESCRIPTION = 'PySCF: Python-based Simulations of Chemistry Framework' #LONG_DESCRIPTION = '' URL = 'http://www.pyscf.org' DOWNLOAD_URL = 'http://github.com/pyscf/pyscf' LICENSE = 'Apache License 2.0' AUTHOR = 'Qiming Sun' AUTHOR_EMAIL = 'osirpt.sun@gmail.com' PLATFORMS = ['Linux', 'Mac OS-X', 'Unix'] def get_version(): topdir = os.path.abspath(os.path.join(__file__, '..')) with open(os.path.join(topdir, 'pyscf', '__init__.py'), 'r') as f: for line in f.readlines(): if line.startswith('__version__'): delim = '"' if '"' in line else "'" return line.split(delim)[1] raise ValueError("Version string not found") VERSION = get_version() EXTRAS = { 'geomopt': ['pyberny>=0.6.2', 'geometric>=0.9.7.2', 'pyscf-qsdopt'], 'dftd3': ['pyscf-dftd3'], #'dmrgscf': ['pyscf-dmrgscf'], 'doci': ['pyscf-doci'], 'icmpspt': ['pyscf-icmpspt'], 'properties': ['pyscf-properties'], 'semiempirical': ['pyscf-semiempirical'], 'shciscf': ['pyscf-shciscf'], 'cppe': ['cppe'], 'pyqmc': ['pyqmc'], 'mcfun': ['mcfun>=0.2.1'], } EXTRAS['all'] = [p for extras in EXTRAS.values() for p in extras] # extras which should not be installed by "all" components EXTRAS['cornell_shci'] = ['pyscf-cornell-shci'] EXTRAS['nao'] = ['pyscf-nao'] EXTRAS['fciqmcscf'] = ['pyscf-fciqmc'] EXTRAS['tblis'] = ['pyscf-tblis'] class CMakeBuildExt(build_ext): def run(self): extension = self.extensions[0] assert extension.name == 'pyscf_lib_placeholder' self.build_cmake(extension) def build_cmake(self, extension): self.announce('Configuring extensions', level=3) src_dir = os.path.abspath(os.path.join(__file__, '..', 'pyscf', 'lib')) cmd = ['cmake', f'-S{src_dir}', f'-B{self.build_temp}'] configure_args = os.getenv('CMAKE_CONFIGURE_ARGS') if configure_args: cmd.extend(configure_args.split(' ')) self.spawn(cmd) self.announce('Building binaries', level=3) # Do not use high level parallel compilation. OOM may be triggered # when compiling certain functionals in libxc. cmd = ['cmake', '--build', self.build_temp, '-j2'] build_args = os.getenv('CMAKE_BUILD_ARGS') if build_args: cmd.extend(build_args.split(' ')) if self.dry_run: self.announce(' '.join(cmd)) else: self.spawn(cmd) # To remove the infix string like cpython-37m-x86_64-linux-gnu.so # Python ABI updates since 3.5 # https://www.python.org/dev/peps/pep-3149/ def get_ext_filename(self, ext_name): ext_path = ext_name.split('.') filename = build_ext.get_ext_filename(self, ext_name) name, ext_suffix = os.path.splitext(filename) return os.path.join(*ext_path) + ext_suffix # Here to change the order of sub_commands to ['build_py', ..., 'build_ext'] # C extensions by build_ext are installed in source directory. # build_py then copy all .so files into "build_ext.build_lib" directory. # We have to ensure build_ext being executed earlier than build_py. # A temporary workaround is to modifying the order of sub_commands in build class from distutils.command.build import build build.sub_commands = ([c for c in build.sub_commands if c[0] == 'build_ext'] + [c for c in build.sub_commands if c[0] != 'build_ext']) # scipy bugs # https://github.com/scipy/scipy/issues/12533 _scipy_version = 'scipy!=1.5.0,!=1.5.1' import sys if sys.platform == 'darwin': if sys.version_info < (3, 8): _scipy_version = 'scipy<=1.1.0' else: print('scipy>1.1.0 may crash when calling scipy.linalg.eigh. ' '(Issues https://github.com/scipy/scipy/issues/15362 ' 'https://github.com/scipy/scipy/issues/16151)') setup( name=NAME, version=VERSION, description=DESCRIPTION, long_description_content_type="text/markdown", long_description=DESCRIPTION, url=URL, download_url=DOWNLOAD_URL, license=LICENSE, classifiers=CLASSIFIERS, author=AUTHOR, author_email=AUTHOR_EMAIL, platforms=PLATFORMS, #package_dir={'pyscf': 'pyscf'}, # packages are under directory pyscf #include *.so *.dat files. They are now placed in MANIFEST.in #package_data={'': ['*.so', '*.dylib', '*.dll', '*.dat']}, include_package_data=True, # include everything in source control packages=find_packages(exclude=['*test*', '*examples*']), # The ext_modules placeholder is to ensure build_ext getting initialized ext_modules=[Extension('pyscf_lib_placeholder', [])], cmdclass={'build_ext': CMakeBuildExt}, install_requires=['numpy>=1.13,!=1.16,!=1.17', _scipy_version, 'h5py>=2.7'], extras_require=EXTRAS, )