setup.py

#!/usr/bin/env python

# Copyright (C) 2003  CAMP
# Please see the accompanying LICENSE file for further information.

import os
import sys
import re
import distutils
import distutils.util
from distutils.core import setup, Extension
from distutils.sysconfig import get_config_var
from glob import glob
from os.path import join

from config import *

# Get the current version number:
execfile('gpaw/svnversion_io.py')  # write gpaw/svnversion.py and get svnversion
execfile('gpaw/version.py')        # get version_base
if svnversion:
    version = version_base + '.' + svnversion
else:
    version = version_base

long_description = """\
A grid-based real-space Projector Augmented Wave (PAW) method Density
Functional Theory (DFT) code featuring: Flexible boundary conditions,
k-points and gradient corrected exchange-correlation functionals."""

msg = [' ']

libraries = []
library_dirs = []
include_dirs = []
extra_link_args = []
extra_compile_args = []
runtime_library_dirs = []
extra_objects = []
define_macros = []
undef_macros = []

mpi_libraries = []
mpi_library_dirs = []
mpi_include_dirs = []
mpi_runtime_library_dirs = []
mpi_define_macros = []

platform_id = ''

packages = ['gpaw',
            'gpaw.analyse',
            'gpaw.atom',
            'gpaw.eigensolvers',
            'gpaw.io',
            'gpaw.lcao',
            'gpaw.lrtddft',
            'gpaw.mpi',
            'gpaw.pes',
            'gpaw.response',
            'gpaw.sphere',
            'gpaw.tddft',
            'gpaw.test',
            'gpaw.test.big',
            'gpaw.test.parallel',
            'gpaw.test.vdw',
            'gpaw.testing',
            'gpaw.transport',
            'gpaw.utilities',
            'gpaw.wavefunctions',
            'gpaw.xc',
            'gpaw.xc.gllb']

include_ase = False
if '--include-ase' in sys.argv:
    include_ase = True
    sys.argv.remove('--include-ase')

import_numpy = True
if '--ignore-numpy' in sys.argv:
    import_numpy = False
    sys.argv.remove('--ignore-numpy')

remove_default_flags = False
if '--remove-default-flags' in sys.argv:
    remove_default_flags = True
    sys.argv.remove('--remove-default-flags')

customize = 'customize.py'
for i, arg in enumerate(sys.argv):
    if arg.startswith('--customize'):
        customize = sys.argv.pop(i).split('=')[1]
        break

check_packages(packages, msg, include_ase, import_numpy)

get_system_config(define_macros, undef_macros,
                  include_dirs, libraries, library_dirs,
                  extra_link_args, extra_compile_args,
                  runtime_library_dirs, extra_objects, msg,
                  import_numpy)

mpicompiler = get_parallel_config(mpi_libraries,
                                  mpi_library_dirs,
                                  mpi_include_dirs,
                                  mpi_runtime_library_dirs,
                                  mpi_define_macros)

mpilinker = mpicompiler
compiler = None

scalapack = False
#User provided customizations
if os.path.isfile(customize):
    execfile(customize)

if platform_id != '':
    my_platform = distutils.util.get_platform() + '-' + platform_id
    def my_get_platform(): return my_platform
    distutils.util.get_platform = my_get_platform

if compiler is not None:
    msg += ['* Compiling gpaw with %s' % compiler]
    # A hack to change the used compiler and linker:
    vars = get_config_vars()
    if remove_default_flags:
        for key in ['BASECFLAGS', 'CFLAGS', 'OPT', 'PY_CFLAGS',
            'CCSHARED', 'CFLAGSFORSHARED', 'LINKFORSHARED',
            'LIBS', 'SHLIBS']:
            value = vars[key].split()
            # remove all gcc flags (causing problems with other compilers)
            for v in list(value):
                value.remove(v)
            vars[key] = ' '.join(value)
    for key in ['CC', 'LDSHARED']:
        value = vars[key].split()
        # first argument is the compiler/linker.  Replace with mpicompiler:
        value[0] = compiler
        vars[key] = ' '.join(value)

custom_interpreter = False
# Check the command line so that custom interpreter is build only with
# 'build', 'build_ext', or 'install':
if mpicompiler is not None:
    for cmd in ['build', 'build_ext', 'install']:
        if cmd in sys.argv:
            custom_interpreter = True
            break

# apply ScaLapack settings
if scalapack:
    get_scalapack_config(define_macros)
    msg.append('* Compiling with ScaLapack')

# distutils clean does not remove the _gpaw.so library and gpaw-python
# binary so do it here:
plat = distutils.util.get_platform()
msg += ['* Architecture: '+plat]
plat = plat + '-' + sys.version[0:3]
gpawso = 'build/lib.%s/' % plat + '_gpaw.so'
gpawbin = 'build/bin.%s/' % plat + 'gpaw-python'
if 'clean' in sys.argv:
    if os.path.isfile(gpawso):
        print 'removing ', gpawso
        os.remove(gpawso)
    if os.path.isfile(gpawbin):
        print 'removing ', gpawbin
        os.remove(gpawbin)

sources = glob('c/*.c') + ['c/bmgs/bmgs.c']
# libxc sources
sources = sources + glob('c/libxc/src/*.c')
sources2remove = ['c/libxc/src/test.c',
                  'c/libxc/src/xc_f.c',
                  'c/libxc/src/work_gga_x.c',
                  'c/libxc/src/work_lda.c'
                  ]

for s2r in glob('c/libxc/src/funcs_*.c'): sources2remove.append(s2r)
for s2r in sources2remove:
    if s2r in sources: sources.remove(s2r)

check_dependencies(sources)

extension = Extension('_gpaw',
                      sources,
                      libraries=libraries,
                      library_dirs=library_dirs,
                      include_dirs=include_dirs,
                      define_macros=define_macros,
                      undef_macros=undef_macros,
                      extra_link_args=extra_link_args,
                      extra_compile_args=extra_compile_args,
                      runtime_library_dirs=runtime_library_dirs,
                      extra_objects=extra_objects)

scripts = [join('tools', script)
           for script in ('gpaw', 'gpaw-test', 'gpaw-setup', 'gpaw-basis',
                          'gpaw-mpisim')]

write_configuration(define_macros, include_dirs, libraries, library_dirs,
                    extra_link_args, extra_compile_args,
                    runtime_library_dirs,extra_objects, mpicompiler,
                    mpi_libraries, mpi_library_dirs, mpi_include_dirs,
                    mpi_runtime_library_dirs, mpi_define_macros)

setup(name = 'gpaw',
      version=version,
      description='A grid-based real-space PAW method DFT code',
      author='J. J. Mortensen, et.al.',
      author_email='jensj@fysik.dtu.dk',
      url='http://www.fysik.dtu.dk',
      license='GPLv3+',
      platforms=['unix'],
      packages=packages,
      ext_modules=[extension],
      scripts=scripts,
      long_description=long_description,
      )


if custom_interpreter:
    scripts.append('build/bin.%s/' % plat + 'gpaw-python')
    error, par_msg = build_interpreter(
        define_macros, include_dirs, libraries,
        library_dirs, extra_link_args, extra_compile_args,
        runtime_library_dirs, extra_objects,
        mpicompiler, mpilinker, mpi_libraries,
        mpi_library_dirs,
        mpi_include_dirs,
        mpi_runtime_library_dirs, mpi_define_macros)
    msg += par_msg
    # install also gpaw-python
    if 'install' in sys.argv and error == 0:
        setup(name='gpaw',
              version=version,
              description='A grid-based real-space PAW method DFT code',
              author='J. J. Mortensen, et.al.',
              author_email='jensj@fysik.dtu.dk',
              url='http://www.fysik.dtu.dk',
              license='GPLv3+',
              platforms=['unix'],
              packages=packages,
              ext_modules=[extension],
              scripts=scripts,
              long_description=long_description,
              )

else:
    msg += ['* Only a serial version of gpaw was built!']

# Messages make sense only when building
if 'build' in sys.argv or 'build_ext' in sys.argv or 'install' in sys.argv:
    for line in msg:
        print line