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WIP cleaning up packaging - how bad can this be?
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@@ -28,7 +28,7 @@ | |
For a basic installation just type the command:: | ||
python setup.py install | ||
pip install . | ||
For more in-depth instructions, see the installation section at the | ||
MDAnalysis Wiki: | ||
|
@@ -567,67 +567,14 @@ def long_description(readme): | |
# (LONG_DESCRIPTION is not really needed) | ||
LONG_DESCRIPTION = "MDAnalysis -- https://www.mdanalysis.org/" | ||
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||
CLASSIFIERS = [ | ||
'Development Status :: 6 - Mature', | ||
'Environment :: Console', | ||
'Intended Audience :: Science/Research', | ||
'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)', | ||
'Operating System :: POSIX', | ||
'Operating System :: MacOS :: MacOS X', | ||
'Operating System :: Microsoft :: Windows ', | ||
'Programming Language :: Python', | ||
'Programming Language :: Python :: 3', | ||
'Programming Language :: Python :: 3.9', | ||
'Programming Language :: Python :: 3.10', | ||
'Programming Language :: Python :: 3.11', | ||
'Programming Language :: Python :: 3.12', | ||
'Programming Language :: C', | ||
'Topic :: Scientific/Engineering', | ||
'Topic :: Scientific/Engineering :: Bio-Informatics', | ||
'Topic :: Scientific/Engineering :: Chemistry', | ||
'Topic :: Software Development :: Libraries :: Python Modules', | ||
] | ||
config = Config() | ||
exts, cythonfiles = extensions(config) | ||
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||
install_requires = [ | ||
'numpy>=1.23.2', | ||
'GridDataFormats>=0.4.0', | ||
'mmtf-python>=1.0.0', | ||
'joblib>=0.12', | ||
'scipy>=1.5.0', | ||
'matplotlib>=1.5.1', | ||
'tqdm>=4.43.0', | ||
'threadpoolctl', | ||
'packaging', | ||
'fasteners', | ||
'mda-xdrlib', | ||
'waterdynamics', | ||
'pathsimanalysis', | ||
] | ||
|
||
setup(name='MDAnalysis', | ||
version=RELEASE, | ||
description='An object-oriented toolkit to analyze molecular dynamics trajectories.', | ||
long_description=LONG_DESCRIPTION, | ||
long_description_content_type='text/x-rst', | ||
author='MDAnalysis Development Team', | ||
author_email='[email protected]', | ||
maintainer='MDAnalysis Core Developers', | ||
maintainer_email='[email protected]', | ||
url='https://www.mdanalysis.org', | ||
download_url='https://github.com/MDAnalysis/mdanalysis/releases', | ||
project_urls={'Documentation': 'https://docs.mdanalysis.org/', | ||
'User Guide': 'https://userguide.mdanalysis.org/', | ||
'Issue Tracker': 'https://github.com/mdanalysis/mdanalysis/issues', | ||
'User Group': 'https://groups.google.com/g/mdnalysis-discussion/', | ||
'Discord': 'https://discord.com/channels/807348386012987462/', | ||
'Blog': 'https://www.mdanalysis.org/blog/', | ||
'Twitter': 'https://twitter.com/mdanalysis', | ||
'Source': 'https://github.com/mdanalysis/mdanalysis', | ||
}, | ||
license='GPL-3.0-or-later', | ||
classifiers=CLASSIFIERS, | ||
provides=['MDAnalysis'], | ||
packages=find_packages(), | ||
package_data={'MDAnalysis': | ||
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@@ -636,37 +583,6 @@ def long_description(readme): | |
}, | ||
ext_modules=exts, | ||
python_requires='>=3.9', | ||
# all standard requirements are available through PyPi and | ||
# typically can be installed without difficulties through setuptools | ||
setup_requires=[ | ||
'numpy>=1.23.2', | ||
'packaging', | ||
], | ||
install_requires=install_requires, | ||
# extras can be difficult to install through setuptools and/or | ||
# you might prefer to use the version available through your | ||
# packaging system | ||
extras_require={ | ||
'extra_formats': [ # additional file formats | ||
'netCDF4>=1.0', # for fast AMBER writing, also needs HDF5 | ||
'h5py>=2.10', # H5MD | ||
'pytng>=0.2.3', # TNG | ||
'chemfiles>=0.10', # multiple formats supported by chemfiles | ||
'pyedr>=0.7.0', # EDR files for the EDR AuxReader | ||
'gsd>3.0.0', # GSD | ||
'rdkit>=2020.03.1', # RDKit converter | ||
'parmed', # ParmEd converter | ||
], | ||
'analysis': [ | ||
'biopython>=1.80', # sequence generation & alignment | ||
'seaborn', # for annotated heat map and nearest neighbor | ||
# plotting in PSA | ||
'scikit-learn', # For clustering and dimensionality | ||
# reduction functionality in encore | ||
'tidynamics>=1.0.0', # For MSD analysis method | ||
'networkx>=2.0', # For LeafletFinder | ||
], | ||
}, | ||
test_suite="MDAnalysisTests", | ||
tests_require=[ | ||
'MDAnalysisTests=={0!s}'.format(RELEASE), # same as this release! | ||
|