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#! /usr/bin/env python |
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# |
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# Copyright (C) 2007-2009 Rich Lewis <[email protected]> |
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# License: 3-clause BSD |
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from setuptools.command.test import test as TestCommand |
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from setuptools import setup, find_packages |
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import sys |
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DISTNAME = 'scikit-chem' |
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DESCRIPTION = 'A set of python modules for cheminformatics' |
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with open('README.md') as f: |
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LONG_DESCRIPTION = f.read() |
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MAINTAINER = 'Richard Lewis' |
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MAINTAINER_EMAIL = '[email protected]' |
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URL = 'http://github.com/richlewis42/scikit-chem' |
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LICENSE = 'new BSD' |
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DOWNLOAD_URL = 'https://github.com/richlewis42/scikit-chem/archive/master.zip' |
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CLASSIFIERS = [ |
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'Development Status:: 2 - Pre - Alpha', |
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'Intended Audience :: Science/Research', |
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'Intended Audience :: Developers', |
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'License :: OSI Approved :: BSD License', |
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'Natural Language :: English', |
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'Programming Language :: Python', |
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'Programming Language :: Python :: 2', |
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'Programming Language :: Python :: 2.7', |
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'Programming Language :: Python :: 3', |
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'Programming Language :: Python :: 3.5', |
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'Operating System :: Microsoft :: Windows', |
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'Operating System :: POSIX', |
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'Operating System :: Unix', |
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'Operating System :: MacOS', |
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'Topic :: Software Development', |
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'Topic :: Scientific/Engineering :: Chemistry' |
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] |
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MAJOR = 0 |
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MINOR = 0 |
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MICRO = 6 |
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VERSION = '{major}.{minor}.{micro}'.format(major=MAJOR, minor=MINOR, micro=MICRO) |
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with open('requirements.txt') as f: |
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REQUIREMENTS = [l.strip() for l in f] |
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REQUIREMENTS.remove('rdkit') |
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with open('test_requirements.txt') as f: |
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TEST_REQUIREMENTS = [l.strip() for l in f] |
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class PyTest(TestCommand): |
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user_options = [('pytest-args=', 'a', "Arguments to pass to py.test")] |
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def initialize_options(self): |
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TestCommand.initialize_options(self) |
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self.pytest_args = [] |
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def run_tests(self): |
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# import here, cause outside the eggs aren't loaded |
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import pytest |
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errno = pytest.main(self.pytest_args) |
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sys.exit(errno) |
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def setup_package(): |
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metadata = dict(name=DISTNAME, |
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maintainer=MAINTAINER, |
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maintainer_email=MAINTAINER_EMAIL, |
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description=DESCRIPTION, |
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license=LICENSE, |
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url=URL, |
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version=VERSION, |
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download_url=DOWNLOAD_URL, |
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long_description=LONG_DESCRIPTION, |
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classifiers=CLASSIFIERS |
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) |
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setup( |
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packages=find_packages(), |
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cmdclass={'test': PyTest}, |
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package_data = { |
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'skchem.target_prediction': ['data/PIDGIN_models.pkl.gz'], |
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'skchem.resource': ['atom_data.csv'], |
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'skchem.standardizers': ['default_config.xml']}, |
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include_package_data=True, |
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install_requires=REQUIREMENTS, |
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tests_require=TEST_REQUIREMENTS, |
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zip_safe=False, |
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**metadata |
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) |
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if __name__ == "__main__": |
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setup_package() |
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richlewis42 /
scikit-chem
