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importos
importre
importsubprocess
importsys
frompathlibimportPath
importplatform
fromdistutils.versionimportLooseVersion
fromsetuptoolsimportExtension, setup, find_packages
fromsetuptools.command.build_extimportbuild_ext
fromsetuptools.command.installimportinstall
importversioneer
withopen('README.md') asreadme_file:
readme=readme_file.read()
classInstallMaxVolPyLocalPackage(install):
defrun(self):
install.run(self)
cmd="cd lib/maxvolpy; python setup.py install; cd ../.."
ifplatform.system() !="Windows":
cmd="pip install Cython; "+cmd
returncode=subprocess.call(
cmd, shell=True
)
ifreturncode!=0:
print("="*40)
print("="*16, "WARNING", "="*17)
print("="*40)
print("Installation of `lib/maxvolpy` return {} code!".format(returncode))
print("Active learning/selection of active set will not work!")
# Convert distutils Windows platform specifiers to CMake -A arguments
PLAT_TO_CMAKE= {
"win32": "Win32",
"win-amd64": "x64",
"win-arm32": "ARM",
"win-arm64": "ARM64",
}
# A CMakeExtension needs a sourcedir instead of a file list.
# The name must be the _single_ output extension from the CMake build.
# If you need multiple extensions, see scikit-build.
classCMakeExtension(Extension):
def__init__(self, name: str, target=None, sourcedir: str="") ->None:
super().__init__(name, sources=[])
self.sourcedir=os.fspath(Path(sourcedir).resolve())
self.target=target
classCMakeBuild(build_ext):
defbuild_extension(self, ext: CMakeExtension) ->None:
try:
out=subprocess.check_output(['cmake', '--version'])
exceptOSError:
raiseRuntimeError(
"CMake must be installed to build the extensions")
self.parallel=os.cpu_count() -1
ifself.parallel<1:
self.parallel=1
# Must be in this form due to bug in .resolve() only fixed in Python 3.10+
ext_fullpath=Path.cwd() /self.get_ext_fullpath(ext.name)
extdir=ext_fullpath.parent.resolve()
# Using this requires trailing slash for auto-detection & inclusion of
# auxiliary "native" libs
debug=int(os.environ.get("DEBUG", 0)) ifself.debugisNoneelseself.debug
cfg="Debug"ifdebugelse"Release"
# CMake lets you override the generator - we need to check this.
# Can be set with Conda-Build, for example.
cmake_generator=os.environ.get("CMAKE_GENERATOR", "")
# Set Python_EXECUTABLE instead if you use PYBIND11_FINDPYTHON
# EXAMPLE_VERSION_INFO shows you how to pass a value into the C++ code
# from Python.
cmake_args= [
f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY={extdir}{os.sep}",
f"-DPYTHON_EXECUTABLE={sys.executable}",
f"-DCMAKE_BUILD_TYPE={cfg}", # not used on MSVC, but no harm
]
build_args= []
# Adding CMake arguments set as environment variable
# (needed e.g. to build for ARM OSx on conda-forge)
if"CMAKE_ARGS"inos.environ:
cmake_args+= [itemforiteminos.environ["CMAKE_ARGS"].split(" ") ifitem]
# In this example, we pass in the version to C++. You might not need to.
# cmake_args += [f"-DEXAMPLE_VERSION_INFO={self.distribution.get_version()}"]
ifself.compiler.compiler_type!="msvc":
# Using Ninja-build since it a) is available as a wheel and b)
# multithreads automatically. MSVC would require all variables be
# exported for Ninja to pick it up, which is a little tricky to do.
# Users can override the generator with CMAKE_GENERATOR in CMake
# 3.15+.
ifnotcmake_generatororcmake_generator=="Ninja":
try:
importninja
ninja_executable_path=Path(ninja.BIN_DIR) /"ninja"
cmake_args+= [
"-GNinja",
f"-DCMAKE_MAKE_PROGRAM:FILEPATH={ninja_executable_path}",
]
exceptImportError:
pass
else:
# Single config generators are handled "normally"
single_config=any(xincmake_generatorforxin {"NMake", "Ninja"})
# CMake allows an arch-in-generator style for backward compatibility
contains_arch=any(xincmake_generatorforxin {"ARM", "Win64"})
# Specify the arch if using MSVC generator, but only if it doesn't
# contain a backward-compatibility arch spec already in the
# generator name.
ifnotsingle_configandnotcontains_arch:
cmake_args+= ["-A", PLAT_TO_CMAKE[self.plat_name]]
# Multi-config generators have a different way to specify configs
ifnotsingle_config:
cmake_args+= [
f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{cfg.upper()}={extdir}"
]
build_args+= ["--config", cfg]
ifext.targetisnotNone:
build_args+= ["--target", ext.target]
ifsys.platform.startswith("darwin"):
# Cross-compile support for macOS - respect ARCHFLAGS if set
archs=re.findall(r"-arch (\S+)", os.environ.get("ARCHFLAGS", ""))
ifarchs:
cmake_args+= ["-DCMAKE_OSX_ARCHITECTURES={}".format(";".join(archs))]
# Set CMAKE_BUILD_PARALLEL_LEVEL to control the parallel build level
# across all generators.
if"CMAKE_BUILD_PARALLEL_LEVEL"notinos.environ:
# self.parallel is a Python 3 only way to set parallel jobs by hand
# using -j in the build_ext call, not supported by pip or PyPA-build.
ifhasattr(self, "parallel") andself.parallel:
# CMake 3.12+ only.
build_args+= [f"-j{self.parallel}"]
build_temp=Path(self.build_temp) /ext.name
ifnotbuild_temp.exists():
build_temp.mkdir(parents=True)
subprocess.run(
["cmake", ext.sourcedir, *cmake_args], cwd=build_temp, check=True
)
args= ["cmake", "--build", ".", *build_args]
subprocess.run(
args, cwd=build_temp, check=True
)
# The information here can also be placed in setup.cfg - better separation of
# logic and declaration, and simpler if you include description/version in a file.
setup(
name='pyace',
version=versioneer.get_version(),
author='Yury Lysogorskiy, Anton Bochkarev, Sarath Menon, Ralf Drautz',
author_email='yury.lysogorskiy@rub.de',
description='Python bindings, utilities for PACE and fitting code "pacemaker"',
long_description=readme,
long_description_content_type='text/markdown',
# tell setuptools to look for any packages under 'src'
packages=find_packages('src'),
# tell setuptools that all packages will be under the 'src' directory
# and nowhere else
package_dir={'': 'src'},
# add an extension module named 'python_cpp_example' to the package
ext_modules=[CMakeExtension('pyace/sharmonics', target='sharmonics'),
CMakeExtension('pyace/coupling', target='coupling'),
CMakeExtension('pyace/basis', target='basis'),
CMakeExtension('pyace/evaluator', target='evaluator'),
CMakeExtension('pyace/catomicenvironment', target='catomicenvironment'),
CMakeExtension('pyace/calculator', target='calculator'),
],
# add custom build_ext command
cmdclass=versioneer.get_cmdclass(dict(install=InstallMaxVolPyLocalPackage,
build_ext=CMakeBuild)),
zip_safe=False,
url='https://github.com/ICAMS/python-ace',
install_requires=['numpy<=1.26.4',
'ase',
'pandas<=2.0',
'ruamel.yaml',
'psutil',
'scikit-learn<=1.4.2'
],
classifiers=[
'Programming Language :: Python :: 3',
],
package_data={"pyace.data": [
"mus_ns_uni_to_rawlsLS_np_rank.pckl",
"input_template.yaml"
]},
scripts=["bin/pacemaker", "bin/pace_yaml2yace",
"bin/pace_timing", "bin/pace_info",
"bin/pace_activeset", "bin/pace_select",
"bin/pace_collect", "bin/pace_augment", "bin/pace_corerep"],
python_requires=">=3.8"
)