phono3py/setup.py

"""Phono3py setup.py."""
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 Exception:
        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
):  # noqa E129
    os.environ["CFLAGS"] = config_var.replace("-Werror=declaration-after-statement", "")

extra_compile_args = [
    "-fopenmp",
]
include_dirs = [
    "c",
] + include_dirs_numpy
define_macros = []

if use_setuptools:
    extra_compile_args += [
        "-DPHPYOPENMP",
    ]
else:
    define_macros += [
        ("PHPYOPENMP", None),
    ]


use_mkl = False
include_dirs_lapacke = []
extra_link_args_lapacke = []
# 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 as obl_extra_link_args_lapacke,
        include_dirs_lapacke as obl_include_dirs_lapacke,
    )

    extra_link_args_lapacke = obl_extra_link_args_lapacke
    include_dirs_lapacke = obl_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 (
    "CONDA_PREFIX" in os.environ
    and (
        os.path.isfile(
            os.path.join(os.environ["CONDA_PREFIX"], "lib", "libmkl_rt.dylib")
        )
        or os.path.isfile(
            os.path.join(os.environ["CONDA_PREFIX"], "lib", "libmkl_rt.so")
        )
    )
    and (
        os.path.isfile(
            os.path.join(os.environ["CONDA_PREFIX"], "include", "mkl_lapacke.h")
        )
    )
):
    include_dirs_lapacke = [
        os.path.join(os.environ["CONDA_PREFIX"], "include"),
    ]
    extra_link_args_lapacke = ["-lmkl_rt"]
    if use_setuptools:
        extra_compile_args += ["-DMKL_LAPACKE", "-DMULTITHREADED_BLAS"]
    else:
        define_macros += [("MKL_LAPACKE", None), ("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"]
    if "CONDA_PREFIX" in os.environ:
        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/bzgrid.c",
    "c/collision_matrix.c",
    "c/fc3.c",
    "c/grgrid.c",
    "c/imag_self_energy_with_g.c",
    "c/interaction.c",
    "c/isotope.c",
    "c/lagrid.c",
    "c/lapack_wrapper.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/snf3x3.c",
    "c/tetrahedron_method.c",
    "c/triplet.c",
    "c/triplet_grid.c",
    "c/triplet_iw.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,
            python_requires=">=3.5",
            install_requires=[
                "numpy",
                "scipy",
                "PyYAML",
                "matplotlib",
                "h5py",
                "spglib",
                "phonopy>=2.11,<2.12",
            ],
            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],
        )