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setup.py
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import sys
from numpy.distutils.core import Extension, setup
from mkldiscover import mkl_exists
__author__ = "Anders S. Christensen"
__copyright__ = "Copyright 2016"
__credits__ = ["Anders S. Christensen et al. (2016) https://github.com/qmlcode/qml"]
__license__ = "MIT"
__version__ = "0.4.0"
__maintainer__ = "Anders S. Christensen"
__email__ = "[email protected]"
__status__ = "Beta"
__description__ = "Quantum Machine Learning"
__url__ = "https://github.com/qmlcode/qml"
FORTRAN = "f90"
# GNU (default)
COMPILER_FLAGS = ["-O3", "-fopenmp", "-m64", "-march=native", "-fPIC",
"-Wno-maybe-uninitialized", "-Wno-unused-function", "-Wno-cpp"]
LINKER_FLAGS = ["-lgomp"]
MATH_LINKER_FLAGS = ["-lblas", "-llapack"]
# UNCOMMENT TO FORCE LINKING TO MKL with GNU compilers:
if mkl_exists(verbose=True):
LINKER_FLAGS = ["-lgomp", " -lpthread", "-lm", "-ldl"]
MATH_LINKER_FLAGS = ["-L${MKLROOT}/lib/intel64", "-lmkl_rt"]
# For clang without OpenMP: (i.e. most Apple/mac system)
if sys.platform == "darwin" and all(["gnu" not in arg for arg in sys.argv]):
COMPILER_FLAGS = ["-O3", "-m64", "-march=native", "-fPIC"]
LINKER_FLAGS = []
MATH_LINKER_FLAGS = ["-lblas", "-llapack"]
# Intel
if any(["intelem" in arg for arg in sys.argv]):
COMPILER_FLAGS = ["-xHost", "-O3", "-axAVX", "-qopenmp"]
LINKER_FLAGS = ["-liomp5", " -lpthread", "-lm", "-ldl"]
MATH_LINKER_FLAGS = ["-L${MKLROOT}/lib/intel64", "-lmkl_rt"]
ext_ffchl_module = Extension(name = 'ffchl_module',
sources = [
'qml/ffchl_module.f90',
'qml/ffchl_scalar_kernels.f90',
],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS ,
extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_ffchl_scalar_kernels = Extension(name = 'ffchl_scalar_kernels',
sources = ['qml/ffchl_scalar_kernels.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_ffchl_vector_kernels = Extension(name = 'ffchl_vector_kernels',
sources = ['qml/ffchl_vector_kernels.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_farad_kernels = Extension(name = 'farad_kernels',
sources = ['qml/farad_kernels.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_fcho_solve = Extension(name = 'fcho_solve',
sources = ['qml/fcho_solve.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = MATH_LINKER_FLAGS + LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_fdistance = Extension(name = 'fdistance',
sources = ['qml/fdistance.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_fkernels = Extension(name = 'fkernels',
sources = ['qml/fkernels.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_frepresentations = Extension(name = 'frepresentations',
sources = ['qml/frepresentations.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = MATH_LINKER_FLAGS + LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
ext_fslatm = Extension(name = 'fslatm',
sources = ['qml/fslatm.f90'],
extra_f90_compile_args = COMPILER_FLAGS,
extra_f77_compile_args = COMPILER_FLAGS,
extra_compile_args = COMPILER_FLAGS,
extra_link_args = LINKER_FLAGS,
language = FORTRAN,
f2py_options=['--quiet'])
# use README.md as long description
def readme():
with open('README.md') as f:
return f.read()
def setup_pepytools():
setup(
name="qml",
packages=['qml'],
# metadata
version=__version__,
author=__author__,
author_email=__email__,
platforms = 'Any',
description = __description__,
long_description = readme(),
keywords = ['Machine Learning', 'Quantum Chemistry'],
classifiers = [],
url = __url__,
# set up package contents
ext_package = 'qml',
ext_modules = [
ext_ffchl_module,
ext_farad_kernels,
ext_fcho_solve,
ext_fdistance,
ext_fkernels,
ext_fslatm,
ext_frepresentations,
],
)
if __name__ == '__main__':
setup_pepytools()