84 lines
2.6 KiB
Python
84 lines
2.6 KiB
Python
import os
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from setuptools import setup, Extension
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from Cython.Build import cythonize
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import numpy
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def locate_lib(directory, lib):
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flib = 'lib{}.so'.format(lib)
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for root, dirs, files in os.walk(directory):
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if flib in files:
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return root
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include_dirs = [numpy.get_include(), 'gromacs/src', 'gromacs/src/external/tng_io/include']
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library_dirs = []
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if 'LD_LIBRARY_PATH' in os.environ:
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lib = os.environ['LD_LIBRARY_PATH'].split(':')[0]
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library_dirs.insert(0, locate_lib(lib, 'gromacs'))
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include = lib.replace('/lib', '/include')
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if os.path.exists(include):
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include_dirs.insert(0, include)
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elif os.path.exists('gromacs/build/lib'):
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library_dirs.insert(0, 'gromacs/build/lib')
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if not library_dirs:
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raise OSError("""
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Gromacs library not found.
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Activate a gromacs module or set environment variable LD_LIBRARY_PATH.
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""")
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library_dirs.append('gromacs/src/external/tng_io/build/lib')
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library_dirs = [os.path.abspath(p) for p in library_dirs]
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extensions = [
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# Extension('mdevaluate.gromacs.coordinates', [
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# 'mdevaluate/gromacs/coordinates.pyx'], include_dirs=include_dirs),
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# Extension('mdevaluate.gromacs.logarithmic', [
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# 'mdevaluate/gromacs/logarithmic.pyx'], include_dirs=include_dirs),
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Extension('pygmx.tpxio',
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sources=['pygmx/tpxio.pyx'],
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include_dirs=include_dirs,
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libraries=['gromacs'],
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library_dirs=library_dirs,
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runtime_library_dirs=library_dirs,
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language='c++'),
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Extension('pygmx.xtcio',
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sources=['pygmx/xtcio.pyx'],
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include_dirs=include_dirs,
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libraries=['gromacs'],
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library_dirs=library_dirs,
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runtime_library_dirs=library_dirs,
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language='c++'),
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Extension('pygmx.enxio',
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sources=['pygmx/enxio.pyx'],
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include_dirs=include_dirs,
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libraries=['gromacs'],
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library_dirs=library_dirs,
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runtime_library_dirs=library_dirs,
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language='c++'),
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# Extension('pygmx.tngio',
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# sources=['pygmx/tngio.pyx'],
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# include_dirs=include_dirs,
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# libraries=['gromacs'],
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# library_dirs=library_dirs,
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# runtime_library_dirs=library_dirs,
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#language='c++'
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# ),
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]
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setup(
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name='pygmx',
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description='Python wrapper for gromacs library.',
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author_email='niels.mueller@physik.tu-darmstadt.de',
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packages=['pygmx', ],
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version='0.0.2',
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requires=['numpy', 'Cython'],
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ext_modules=cythonize(extensions),
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)
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