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@@ -2,57 +2,54 @@ | |
SolvationAnalysis | ||
An MDAnalysis rmodule for solvation analysis. | ||
""" | ||
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import sys | ||
from setuptools import setup, find_packages | ||
import versioneer | ||
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short_description = __doc__.split("\n") | ||
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# from https://github.com/pytest-dev/pytest-runner#conditional-requirement | ||
needs_pytest = {'pytest', 'test', 'ptr'}.intersection(sys.argv) | ||
pytest_runner = ['pytest-runner'] if needs_pytest else [] | ||
needs_pytest = {"pytest", "test", "ptr"}.intersection(sys.argv) | ||
pytest_runner = ["pytest-runner"] if needs_pytest else [] | ||
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try: | ||
with open("README.md", "r") as handle: | ||
long_description = handle.read() | ||
except: | ||
except: # noqa | ||
long_description = "\n".join(short_description[2:]) | ||
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setup( | ||
# Self-descriptive entries which should always be present | ||
name='solvation_analysis', | ||
author='Orion Cohen', | ||
author_email='[email protected]', | ||
name="solvation_analysis", | ||
author="Orion Cohen", | ||
author_email="[email protected]", | ||
description=short_description[0], | ||
long_description=long_description, | ||
long_description_content_type="text/markdown", | ||
version=versioneer.get_version(), | ||
cmdclass=versioneer.get_cmdclass(), | ||
license='GNU Public License v3', | ||
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license="GNU Public License v3", | ||
# Which Python importable modules should be included when your package is installed | ||
# Handled automatically by setuptools. Use 'exclude' to prevent some specific | ||
# subpackage(s) from being added, if needed | ||
packages=find_packages(), | ||
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# Optional include package data to ship with your package | ||
# Customize MANIFEST.in if the general case does not suit your needs | ||
# Comment out this line to prevent the files from being packaged with your software | ||
include_package_data=True, | ||
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# Allows `setup.py test` to work correctly with pytest | ||
setup_requires=[] + pytest_runner, | ||
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install_requires=[ | ||
'numpy>=1.20.0', | ||
'mdanalysis>=2.7.0', | ||
'pandas', | ||
'matplotlib', | ||
'scipy', | ||
'statsmodels', | ||
'plotly', | ||
'rdkit' | ||
"numpy>=1.20.0", | ||
"mdanalysis>=2.7.0", | ||
"pandas", | ||
"matplotlib", | ||
"scipy==0.12.0", | ||
"statsmodels", | ||
"plotly", | ||
"rdkit", | ||
], | ||
# Additional entries you may want simply uncomment the lines you want and fill in the data | ||
# url='http://www.my_package.com', # Website | ||
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@@ -62,8 +59,6 @@ | |
# 'Unix', | ||
# 'Windows'], # Valid platforms your code works on, adjust to your flavor | ||
# python_requires=">=3.5", # Python version restrictions | ||
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# Manual control if final package is compressible or not, set False to prevent the .egg from being made | ||
# zip_safe=False, | ||
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) |