python_packaging/src/setup.py

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  34
  35 # Python setuptools script to build and install the gmxapi Python interface
  36 # from a GROMACS installation directory.
  37
  38 # Usage note: things go smoothly when we stick to the setup.py convention of
  39 # having a package source directory with the same name as the package at the
  40 # same level as the setup.py script and only expect `pip install .` in the
  41 # setup.py directory. If we play with the layout more, it is hard to keep all
  42 # of the `pip` and `setup.py` cases working as expected. This is annoying
  43 # because running the Python interpreter immediately from the same directory
  44 # can find the uninstalled source instead of the installed package. We can
  45 # ease this pain by building an sdist in the enclosing CMake build scope
  46 # and encouraging users to `pip install the_sdist.archive`. Otherwise, we
  47 # just have to document that we only support full build-install of the Python
  48 # package from the directory containing setup.py, which may clutter that
  49 # directory with some artifacts.
  50
  51 from skbuild import setup
  52
  53 setup(
  54     name='gmxapi',
  55
  56     # TODO: (pending infrastructure and further discussion) Replace with CMake variables from GMXAPI version.
  57     version='0.1.0.dev3',
  58     python_requires='>=3.4, <4',
  59     setup_requires=['setuptools>=28'],
  60
  61     packages=['gmxapi'],
  62     cmake_args=['-DCMAKE_OSX_DEPLOYMENT_TARGET:STRING=10.9',
  63                 '-DCMAKE_OSX_ARCHITECTURES:STRING=x86_64'],
  64
  65     author='M. Eric Irrgang',
  66     author_email='info@gmxapi.org',
  67     description='gmxapi Python interface for GROMACS',
  68     license='LGPL',
  69     url='http://gmxapi.org/',
  70
  71     # The installed package will contain compiled C++ extensions that cannot be loaded
  72     # directly from a zip file.
  73     zip_safe=False
  74 )