prerequisite.py

import sys
import os
import shutil
import tarfile
import subprocess
import json

packages = {
    "spg"  : {
        "url"     : "https://github.com/atztogo/spglib/archive/v1.14.1.tar.gz",
        "options" : []
    },
    "fftw" : {
        "url"     : "http://www.fftw.org/fftw-3.3.8.tar.gz",
        "options" : []
    },
    "spfft" : {
        "url"     : "https://github.com/eth-cscs/SpFFT/archive/v0.9.11.tar.gz",
        "options" : ["-DCMAKE_BUILD_TYPE=RELEASE",
                     #"-DSPFFT_GPU_BACKEND=CUDA",
                     "-DSPFFT_SINGLE_PRECISION=OFF",
                     "-DSPFFT_MPI=ON",
                     "-DSPFFT_OMP=ON"]
    },
    "gsl" : {
        "url"     : "ftp://ftp.gnu.org/gnu/gsl/gsl-2.6.tar.gz",
        "options" : ["--disable-shared"]
    },
    "hdf5" : {
        "url"     : "https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.6/src/hdf5-1.10.6.tar.gz",
        "options" : ["--enable-fortran",
                     "--disable-shared",
                     "--enable-static=yes",
                     "--disable-deprecated-symbols",
                     "--disable-filters",
                     "--disable-parallel",
                     "--with-zlib=no",
                     "--with-szlib=no"]
    },
    "xc"   : {
        "url"     : "http://www.tddft.org/programs/libxc/down.php?file=4.3.4/libxc-4.3.4.tar.gz",
        "options" : []
    }
}

def configure_package(package_name, prefix):

    package = packages[package_name]

    file_url = package["url"]

    local_file_name = os.path.split(file_url)[1]

    package_dir = os.path.splitext(os.path.splitext(local_file_name)[0])[0]

    # spglib requires a special care
    if package_name == 'spg':
        package_dir = "spglib-" + package_dir[1:]

    if package_name == 'spfft':
        package_dir = "SpFFT-" + package_dir[1:]

    cwdlibs = os.getcwd() + "/libs/"

    if not os.path.exists(cwdlibs):
        os.mkdir(cwdlibs)

    if (not os.path.exists("./libs/" + local_file_name)):
        try:
            if sys.version_info < (3, 0):
                import urllib
                print("Downloading %s"%file_url)
                urllib.urlretrieve(file_url, "./libs/" + local_file_name)
            else:
                import urllib.request
                print("Downloading %s"%file_url)
                req = urllib.request.Request(file_url)
                furl = urllib.request.urlopen(req)

                local_file = open("./libs/" + local_file_name, "wb")
                local_file.write(furl.read())
                local_file.close()

        except Exception as e:
            print("{0}".format(e));
            sys.exit(1)

    tf = tarfile.open("./libs/" + local_file_name)
    tf.extractall("./libs/")

    new_env = os.environ.copy()
    if 'FC' in new_env:
        new_env['F77'] = new_env['FC']
    # python modules needs position independent code
    if not 'CCFLAGS' in new_env:
        new_env['CCFLAGS'] = '-fPIC'
    else:
        new_env['CCFLAGS'] += ' -fPIC'
    if not 'CFLAGS' in new_env:
        new_env['CFLAGS'] = '-fPIC'
    else:
        new_env['CFLAGS'] += ' -fPIC'

    # spglib requires a special care
    if package_name == 'spg':
        os.mkdir('./libs/_build')
        p = subprocess.Popen(["cmake", "../" + package_dir, "-DCMAKE_INSTALL_PREFIX=" + prefix], cwd = './libs/_build', env = new_env)
        p.wait()

        p = subprocess.Popen(["make", "install"], cwd = './libs/_build', env = new_env)
        p.wait()

        shutil.rmtree('./libs/_build')
        os.makedirs(prefix + '/include/spglib', exist_ok=True)
        shutil.copyfile(prefix + '/include/spglib.h', prefix + '/include/spglib/spglib.h')
    elif package_name == 'spfft':
        os.mkdir('./libs/_build')
        cmd = ["cmake", "../" + package_dir] + package["options"] + ["-DCMAKE_INSTALL_PREFIX=" + prefix]

        p = subprocess.Popen(cmd, cwd = './libs/_build', env = new_env)
        p.wait()

        p = subprocess.Popen(["make", "install"], cwd = './libs/_build', env = new_env)
        p.wait()
        shutil.rmtree('./libs/_build')
    else:
        cmd = ["./configure"] + package["options"] + ["--prefix=%s"%prefix]
        p = subprocess.Popen(cmd, cwd = "./libs/" + package_dir, env = new_env)
        p.wait()
        p = subprocess.Popen(["make", "-j"], cwd = "./libs/" + package_dir, env = new_env)
        p.wait()
        p = subprocess.Popen(["make", "install"], cwd = "./libs/" + package_dir, env = new_env)
        p.wait()


def main():
    if len(sys.argv) < 2:
        print("\n" \
              "Install dependencies for SIRIUS library.\n\n" \
              "Usage:\n\n" \
              "> python prerequisite.py install_prefix [packages]\n\n" \
              "The \"packages\" string contains the list of packages which are currently\n" \
              "missing on your system and which will be downloaded and configured by the script.\n\n" \
              "The following packages can be specified:\n\n" \
              "  fftw  - FFTW library\n" \
              "  spfft - SpFFT library\n" \
              "  gsl   - GNU scientific library\n" \
              "  hdf5  - HDF5 library\n" \
              "  xc    - XC library\n" \
              "  spg   - Spglib\n\n"\
              "The following standard environment variables are expected:\n\n" \
              "  CC    - MPI C compiler\n" \
              "  CXX   - MPI C++ compiler\n" \
              "  FC    - MPI Fortran compiler\n" \
              "  FCCPP - Fortran preprocessor\n\n" \
              "For example, this command:\n\n" \
              "> CC=mpicc CXX=mpic++ FC=mpif90 FCCPP=cpp python prerequisite.py $HOME/local spfft gsl hdf5 xc spg\n\n" \
              "will download, configure and install all the packages into $HOME/local\n"\
              "\n\n"\
              "SIRIUS needs SpFFT, which itself needs FFTW or MKL. If FFTW/MKL is located in a standard \n"\
              "system directory, SpFFT will find it. If FFTW/MKL is not installed or installed in an unusual path,\n"\
              "you need to export FFTW_ROOT variable, pointing to this directory. For example, this command will\n"
              "first download and install FFTW library and then build SpFFT and other libraries:\n\n"\
              "> CC=mpicc CXX=mpic++ FC=mpif90 FCCPP=cpp FFTW_ROOT=$HOME/local python prerequisite.py $HOME/local fftw spfft gsl hdf5 xc spg\n\n")

        sys.exit(0)

    prefix = sys.argv[1]
    print("Installation prefix: %s"%prefix)
    for pkg in sys.argv[2:]:
        configure_package(pkg, prefix)

if __name__ == "__main__":
    main()