Add files via upload

setup.py

@@ -1,2 +1,115 @@
-import sys
-from numpy.distutils.core import Extension, setup
+import setuptools  # noqa
+from numpy.distutils.core import setup
+from numpy.distutils.extension import Extension
+
+
+metadata = dict(
+    name='pymbd',
+    version='0.2',
+    description='Many-body dispersion method',
+    long_description='See README.md for details.',
+    author='Jan Hermann',
+    author_email='dev@hermann.in',
+    url='https://github.com/azag0/pymbd',
+    packages=['pymbd'],
+    classifiers=[
+        'Development Status :: 4 - Beta',
+        'Environment :: Console',
+        'Intended Audience :: Science/Research',
+        'License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)',
+        'Natural Language :: English',
+        'Operating System :: MacOS :: MacOS X',
+        'Operating System :: Unix',
+        'Programming Language :: Fortran',
+        'Programming Language :: Python :: 2.7',
+        'Programming Language :: Python :: 3',
+        'Topic :: Scientific/Engineering :: Chemistry',
+        'Topic :: Scientific/Engineering :: Physics',
+    ],
+    license='Mozilla Public License 2.0',
+    install_requires=['numpy'],
+    test_suite='pymbd.tests',
+)
+
+
+def get_setup():
+    kwargs = metadata.copy()
+    kwargs['ext_modules'] = [
+        get_mbd_extension(),
+    ]
+    kwargs['cmdclass'] = {'build_ext': get_build_ext()}
+    return kwargs
+
+
+def get_mbd_extension():
+    sources = [
+        'src/mbd_interface.f90',
+        'src/mbd_helper.f90',
+        'src/mbd_helper_dev.f90',
+    ]
+    if MPI_STUBS:
+        sources.insert(0, MPI_STUBS)
+    kwargs = dict(
+        name='pymbd.lib',
+        sources=[
+            'src/mbd.f90',
+            'src/mbd_math.f90',
+            'src/mbd_repulsion.f90'
+        ],
+        libraries=[
+            ('mbdlib', dict(
+                sources=sources,
+                language='f90',
+            ))
+        ],
+    )
+    mod_lapack(kwargs)
+    return Extension(**kwargs)
+
+
+def get_build_ext():
+    # patch build_ext to compile everything in the top-level temporary directory
+    from numpy.distutils.command.build_ext import build_ext
+
+    class my_build_ext(build_ext):
+        def get_ext_filename(self, ext_name):
+            filename = build_ext.get_ext_filename(self, ext_name)
+            return filename.split('/')[-1]
+
+    return my_build_ext
+
+
+def mod_lapack(kwargs):
+    from numpy.distutils.system_info import get_info
+
+    for arg, val in get_info('lapack_opt', 2).items():
+        if arg == 'libraries':
+            kwargs['libraries'].extend(val)
+        else:
+            kwargs[arg] = val
+
+
+MPI_STUBS = None
+
+
+def setup_mpi():
+    global MPI_STUBS
+    try:
+        import mpi4py
+    except ImportError:
+        MPI_STUBS = 'src/mpi_stubs.f90'
+        return
+    # patch find_executables to insert the MPI compiler before FC or
+    # --f90exec is checked
+    from numpy.distutils.fcompiler import FCompiler
+    from functools import wraps
+    _find_executables = FCompiler.find_executables
+    @wraps(FCompiler.find_executables)  # noqa
+    def find_executables(self):
+        self.executables['compiler_f90'][0] = mpi4py.get_config()['mpif90']
+        return _find_executables(self)
+    FCompiler.find_executables = find_executables
+
+
+setup_mpi()
+setup(**get_setup())