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phono3py/setup.py

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import os
import sys
import numpy
import platform
import sysconfig
try:
from setuptools import setup, Extension
use_setuptools = True
print("setuptools is used.")
except ImportError:
from distutils.core import setup, Extension
use_setuptools = False
print("distutils is used.")
try:
from setuptools_scm import get_version
except ImportError:
git_num = None
if 'setuptools_scm' in sys.modules.keys():
try:
git_ver = get_version()
git_num = int(git_ver.split('.')[3].split('+')[0].replace("dev", ""))
except:
git_num = None
include_dirs_numpy = [numpy.get_include()]
extra_link_args = []
# Workaround Python issue 21121
config_var = sysconfig.get_config_var("CFLAGS")
if (config_var is not None and
"-Werror=declaration-after-statement" in config_var):
os.environ['CFLAGS'] = config_var.replace(
"-Werror=declaration-after-statement", "")
extra_compile_args = ['-fopenmp', ]
include_dirs = ['c', ] + include_dirs_numpy
define_macros = []
extra_link_args_lapacke = []
include_dirs_lapacke = []
use_mkl = False
# C macro definitions:
# - MULTITHREADED_BLAS
# This deactivates OpenMP multithread harmonic phonon calculation,
# since inside each phonon calculation, zheev is called.
# When using multithread BLAS, this macro has to be set and
# by this all phonons on q-points should be calculated in series.
# - MKL_LAPACKE:
# This sets definitions and functions needed when using MKL lapacke.
# Phono3py complex values are handled based on those provided by Netlib
# lapacke. However MKL lapacke doesn't provide some macros and functions
# that provided Netlib. This macro defines those used in phono3py among them.
if os.path.isfile("setup_mkl.py"):
# This supposes that MKL multithread BLAS is used.
# This is invoked when setup_mkl.py exists on the current directory.
print("MKL LAPACKE is to be used.")
print("Use of icc is assumed (CC='icc').")
from setup_mkl import mkl_extra_link_args_lapacke, mkl_include_dirs_lapacke
#### Examples of setup_mkl.py ####
# For 2015
# intel_root = "/opt/intel/composer_xe_2015.7.235"
# mkl_root = "%s/mkl" % intel_root
# compiler_root = "%s/compiler" % intel_root
#
# For 2016
# intel_root = "/opt/intel/parallel_studio_xe_2016"
# mkl_root = "%s/mkl" % intel_root
# compiler_root = "%s" % intel_root
#
# For both
# mkl_extra_link_args_lapacke = ['-L%s/lib/intel64' % mkl_root,
# '-lmkl_rt']
# mkl_extra_link_args_lapacke += ['-L%s/lib/intel64' % compiler_root,
# '-lsvml',
# '-liomp5',
# '-limf',
# '-lpthread']
# mkl_include_dirs_lapacke = ["%s/include" % mkl_root]
use_mkl = True
extra_link_args_lapacke += mkl_extra_link_args_lapacke
include_dirs_lapacke += mkl_include_dirs_lapacke
if use_setuptools:
extra_compile_args += ['-DMKL_LAPACKE',
'-DMULTITHREADED_BLAS']
else:
define_macros += [('MKL_LAPACKE', None),
('MULTITHREADED_BLAS', None)]
elif os.path.isfile("libopenblas.py"):
# This supposes that multithread openBLAS is used.
# This is invoked when libopenblas.py exists on the current directory.
#### Example of libopenblas.py ####
# extra_link_args_lapacke += ['-lopenblas']
from libopenblas import extra_link_args_lapacke, include_dirs_lapacke
include_dirs_lapacke += []
if use_setuptools:
extra_compile_args += ['-DMULTITHREADED_BLAS']
else:
define_macros += [('MULTITHREADED_BLAS', None)]
elif (platform.system() == 'Darwin' and
os.path.isfile('/opt/local/lib/libopenblas.a')):
# This supposes lapacke with single-thread openBLAS provided by MacPort is
# used.
# % sudo port install gcc6
# % sudo port select --set gcc mp-gcc
# % sudo port install OpenBLAS +gcc6
extra_link_args_lapacke += ['/opt/local/lib/libopenblas.a']
include_dirs_lapacke += ['/opt/local/include']
elif ('CONDA_PREFIX' in os.environ and
(os.path.isfile(os.path.join(os.environ['CONDA_PREFIX'],
'lib', 'liblapacke.dylib')) or
os.path.isfile(os.path.join(os.environ['CONDA_PREFIX'],
'lib', 'liblapacke.so')))):
# This is for the system prepared with conda openblas.
extra_link_args_lapacke += ['-llapacke']
include_dirs_lapacke += [
os.path.join(os.environ['CONDA_PREFIX'], 'include'), ]
if os.path.isfile(os.path.join(os.environ['CONDA_PREFIX'],
'include', 'mkl.h')):
use_mkl = True
if use_setuptools:
extra_compile_args += ['-DMKL_LAPACKE',
'-DMULTITHREADED_BLAS']
else:
define_macros += [('MKL_LAPACKE', None),
('MULTITHREADED_BLAS', None)]
else:
if use_setuptools:
extra_compile_args += ['-DMULTITHREADED_BLAS']
else:
define_macros += [('MULTITHREADED_BLAS', None)]
elif os.path.isfile('/usr/lib/liblapacke.so'):
# This supposes that lapacke with single-thread BLAS is installed on
# system.
extra_link_args_lapacke += ['-llapacke', '-llapack', '-lblas']
include_dirs_lapacke += []
else:
# Here is the default lapacke linkage setting.
# Please modify according to your system environment.
# Without using multithreaded BLAS, DMULTITHREADED_BLAS is better to be
# removed to activate OpenMP multithreading harmonic phonon calculation,
# but this is not mandatory.
#
# The below supposes that lapacke with multithread openblas is used.
# Even if using single-thread BLAS and deactivating OpenMP
# multithreading for harmonic phonon calculation, the total performance
# decrease is considered marginal.
#
# For conda: Try installing with dynamic link library of openblas by
# % conda install numpy scipy h5py pyyaml matplotlib openblas libgfortran
extra_link_args_lapacke += ['-lopenblas', '-lgfortran']
include_dirs_lapacke += [
os.path.join(os.environ['CONDA_PREFIX'], 'include'), ]
if use_setuptools:
extra_compile_args += ['-DMULTITHREADED_BLAS']
else:
define_macros += [('MULTITHREADED_BLAS', None)]
cc = None
lib_omp = None
if 'CC' in os.environ:
if 'clang' in os.environ['CC']:
cc = 'clang'
if not use_mkl:
lib_omp = '-lomp'
# lib_omp = '-liomp5'
if 'gcc' in os.environ['CC'] or 'gnu-cc' in os.environ['CC']:
cc = 'gcc'
if cc == 'gcc' or cc is None:
lib_omp = '-lgomp'
if 'CC' in os.environ and 'gcc-' in os.environ['CC']:
# For macOS & homebrew gcc:
# Using conda's gcc is more recommended though. Suppose using
# homebrew gcc whereas conda is used as general environment.
# This is to avoid linking conda libgomp that is incompatible
# with homebrew gcc.
try:
v = int(os.environ['CC'].split('-')[1])
except ValueError:
pass
else:
ary = [os.sep, "usr", "local", "opt", "gcc@%d" % v, "lib", "gcc",
"%d" % v, "libgomp.a"]
libgomp_a = os.path.join(*ary)
if os.path.isfile(libgomp_a):
lib_omp = libgomp_a
if lib_omp:
extra_link_args.append(lib_omp)
## Uncomment below to measure reciprocal_to_normal_squared_openmp performance
# define_macros += [('MEASURE_R2N', None)]
extra_link_args += extra_link_args_lapacke
include_dirs += include_dirs_lapacke
print("extra_link_args", extra_link_args)
sources_phono3py = ['c/_phono3py.c',
'c/collision_matrix.c',
'c/fc3.c',
'c/imag_self_energy_with_g.c',
'c/interaction.c',
'c/isotope.c',
'c/kgrid.c',
'c/kpoint.c',
'c/lapack_wrapper.c',
'c/mathfunc.c',
'c/phono3py.c',
'c/phonoc_utils.c',
'c/pp_collision.c',
'c/real_self_energy.c',
'c/real_to_reciprocal.c',
'c/reciprocal_to_normal.c',
'c/tetrahedron_method.c',
'c/triplet.c',
'c/triplet_iw.c',
'c/triplet_kpoint.c']
extension_phono3py = Extension(
'phono3py._phono3py',
include_dirs=include_dirs,
extra_compile_args=extra_compile_args,
extra_link_args=extra_link_args,
define_macros=define_macros,
sources=sources_phono3py)
sources_phononmod = ['c/_phononmod.c',
'c/dynmat.c',
'c/lapack_wrapper.c',
'c/phonon.c',
'c/phononmod.c']
extension_phononmod = Extension(
'phono3py._phononmod',
include_dirs=include_dirs,
extra_compile_args=extra_compile_args,
extra_link_args=extra_link_args,
sources=sources_phononmod)
sources_lapackepy = ['c/_lapackepy.c',
'c/lapack_wrapper.c']
extension_lapackepy = Extension(
'phono3py._lapackepy',
extra_compile_args=extra_compile_args,
extra_link_args=extra_link_args,
include_dirs=include_dirs,
sources=sources_lapackepy)
packages_phono3py = ['phono3py',
'phono3py.cui',
'phono3py.interface',
'phono3py.other',
'phono3py.phonon',
'phono3py.phonon3',
'phono3py.sscha']
scripts_phono3py = ['scripts/phono3py',
'scripts/phono3py-load',
'scripts/phono3py-kaccum',
'scripts/phono3py-kdeplot',
'scripts/phono3py-coleigplot']
########################
# _lapackepy extension #
########################
if __name__ == '__main__':
version_nums = [None, None, None]
with open("phono3py/version.py") as w:
for line in w:
if "__version__" in line:
for i, num in enumerate(
line.split()[2].strip('\"').split('.')):
version_nums[i] = num
break
# To deploy to pypi by travis-CI
if os.path.isfile("__nanoversion__.txt"):
nanoversion = 0
with open('__nanoversion__.txt') as nv:
try:
for line in nv:
nanoversion = int(line.strip())
break
except ValueError:
nanoversion = 0
if nanoversion != 0:
version_nums.append(nanoversion)
elif git_num:
version_nums.append(git_num)
if None in version_nums:
print("Failed to get version number in setup.py.")
raise
version = ".".join(["%s" % n for n in version_nums[:3]])
if len(version_nums) > 3:
version += "-%d" % version_nums[3]
if use_setuptools:
setup(name='phono3py',
version=version,
description='This is the phono3py module.',
author='Atsushi Togo',
author_email='atz.togo@gmail.com',
url='http://phonopy.github.io/phono3py/',
packages=packages_phono3py,
install_requires=['numpy', 'scipy', 'PyYAML', 'matplotlib',
'h5py', 'spglib', 'phonopy>=2.9,<2.10'],
provides=['phono3py'],
scripts=scripts_phono3py,
ext_modules=[extension_phono3py,
extension_lapackepy,
extension_phononmod])
else:
setup(name='phono3py',
version=version,
description='This is the phono3py module.',
author='Atsushi Togo',
author_email='atz.togo@gmail.com',
url='http://phonopy.github.io/phono3py/',
packages=packages_phono3py,
requires=['numpy', 'scipy', 'PyYAML', 'matplotlib', 'h5py',
'phonopy', 'spglib'],
provides=['phono3py'],
scripts=scripts_phono3py,
ext_modules=[extension_phono3py,
extension_lapackepy,
extension_phononmod])
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