setup.py

#!/usr/bin/env python
from __future__ import print_function

import os
import os.path as osp
import time
import subprocess
import setuptools


def test_prereq():

    try:
        import numpy as N
        import numpy.linalg as LA
    except:
        print("Inelastica needs the package 'numpy' to run.")
        raise NameError('numpy package not found')

    # Make sure that numpy is compiled with optimized LAPACK/BLAS
    st = time.time()
    a = N.ones((600, 600), N.complex128)
    b = N.dot(a, a)
    LA.eigh(b)
    en = time.time()
    if en - st > 4.0:
        print("#### Warning ####")
        print("A minimal test showed that your system takes %3.2f s"%(en-st))
        print("numpy was compiled with a slow versions of BLAS/LAPACK.")
        print("  (normal Xeon5430/ifort/mkl10 takes ~ 1 s)")
        print("Please see http://dipc.ehu.es/frederiksen/inelastica/index.php")
        print("#### Warning ####")

    try:
        import numpy.distutils
        import numpy.distutils.extension
    except:
        print("Inelastica requires the f2py extension of numpy.")
        raise NameError('numpy f2py package not found')

    try:
        import netCDF4
    except:
        print("Inelastica requires netCDF4 (1.2.7 or newer recommended)")
        print("See https://pypi.python.org/pypi/netCDF4")
        raise NameError('netCDF4 package not found')

    try:
        import scipy
        import scipy.linalg
        import scipy.special
    except:
        print("#### Warning ####")
        print('Some modules will not work without the scipy package')
        print('(needed for solving generalized eigenvalue problems')
        print('and spherical harmonics)')
        print("#### Warning ####")


test_prereq()

from numpy.distutils.core import setup

# Create list of all sub-directories with
#   __init__.py files...
packages = []
for subdir, dirs, files in os.walk('Inelastica'):
    if '__init__.py' in files:
        packages.append(subdir.replace(os.sep, '.'))


# Generate configuration
def configuration(parent_package='', top_path=None):
    from numpy.distutils.misc_util import Configuration
    config = Configuration(None, parent_package, top_path)
    config.set_options(ignore_setup_xxx_py=True,
                       assume_default_configuration=True,
                       delegate_options_to_subpackages=True,
                       quiet=True)

    config.add_subpackage('Inelastica')

    return config


def git_version():
    # Default release info
    MAJOR = 1
    MINOR = 3
    MICRO = 7
    VERSION = [MAJOR, MINOR, MICRO]
    # Git revision prior to release:
    GIT_REVISION = "29560ad5a63dfccd2874fffc69ac27fd1eba7689"
    GIT_LABEL = '.'.join(map(str, [MAJOR, MINOR, MICRO]))

    def _minimal_ext_cmd(cmd):
        # construct minimal environment
        env = {}
        for k in ['SYSTEMROOT', 'PATH']:
            v = os.environ.get(k)
            if v is not None:
                env[k] = v
        # LANGUAGE is used on win32
        env['LANGUAGE'] = 'C'
        env['LANG'] = 'C'
        env['LC_ALL'] = 'C'
        out = subprocess.Popen(cmd, stdout=subprocess.PIPE,
                               stderr=subprocess.PIPE, env=env).communicate()[0]
        return out.strip().decode('ascii')

    current_path = osp.dirname(osp.realpath(__file__))

    try:
        # Get top-level directory
        git_dir = _minimal_ext_cmd(['git', 'rev-parse', '--show-toplevel'])
        # Assert that the git-directory is consistent with this setup.py script
        if git_dir != current_path:
            raise ValueError('Not executing the top-setup.py script')

        # Get latest revision tag
        rev = _minimal_ext_cmd(['git', 'rev-parse', 'HEAD'])
        if len(rev) > 7:
            GIT_REVISION = rev
        # Get latest tag
        tag = _minimal_ext_cmd(['git', 'describe', '--abbrev=0', '--tags'])
        if len(tag) > 4:
            VERSION = tag[1:].split('.')
        # Get complete "git describe" string
        label = _minimal_ext_cmd(['git', 'describe', '--tags'])
        if len(label) > 7:
            GIT_LABEL = label
        # Get number of commits since tag
        count = _minimal_ext_cmd(['git', 'rev-list', tag + '..', '--count'])
        if len(count) == 0:
            count = '1'

    except Exception as e:
        count = '0'

    return GIT_REVISION, VERSION, int(count), GIT_LABEL


def write_version(filename='Inelastica/info.py'):
    version_str = """# This file is automatically generated from Inelastica setup.py
# Git information (specific commit, etc.)
git_revision = '{git}'
git_revision_short = git_revision[:7]
git_count = {count}

# Version information
major   = {version[0]}
minor   = {version[1]}
micro   = {version[2]}

# Release tag
release = 'v'+'.'.join(map(str,[major, minor, micro]))

# Version (release + count)
version = release
if git_count > 0:
    # Add git-revision to the version string
    version += '+' + str(git_count)

# Extensive version description
label   = '{description}'
"""
    # If we are in git we try and fetch the
    # git version as well
    GIT_REV, GIT_VER, GIT_COUNT, GIT_LAB = git_version()
    with open(filename, 'w') as fh:
        fh.write(version_str.format(version=GIT_VER,
                                    count=GIT_COUNT,
                                    git=GIT_REV,
                                    description=GIT_LAB))
    VERSION = '.'.join(map(str, GIT_VER))
    return VERSION

VERSION = write_version()

# Main setup of python modules
setup(name='Inelastica',
      requires=['python (>=2.7)', 'numpy (>=1.8)', 'scipy (>=0.17)', 'netCDF4 (>=1.2.7)'],
      description='Python tools for SIESTA/TranSIESTA',
      author='Magnus Paulsson and Thomas Frederiksen',
      author_email='magnus.paulsson@lnu.se / thomas_frederiksen@ehu.es',
      url='https://github.com/tfrederiksen/inelastica',
      license='GPL',
      version=VERSION,
      scripts=['Inelastica/scripts/Inelastica',
               'Inelastica/scripts/EigenChannels',
               'Inelastica/scripts/pyTBT',
               'Inelastica/scripts/geom2geom',
               'Inelastica/scripts/geom2zmat',
               'Inelastica/scripts/Bandstructures',
               'Inelastica/scripts/ComputeDOS',
               'Inelastica/scripts/Vasp2Siesta',
               'Inelastica/scripts/Phonons',
               'Inelastica/scripts/NEB',
               'Inelastica/scripts/grid2grid',
               'Inelastica/scripts/setupFCrun',
               'Inelastica/scripts/setupOSrun',
               'Inelastica/scripts/kaverage-TBT',
               'Inelastica/scripts/STM',
               'Inelastica/scripts/kaverage-IETS',
               'Inelastica/scripts/average-gridfunc',
               'Inelastica/scripts/WriteWavefunctions',
               'Inelastica/utils/agr2pdf',
               'Inelastica/utils/bands2xmgr',
               'Inelastica/utils/siesta_cleanup'],
      packages=packages,
      configuration=configuration)