diff --git a/package/setup.py b/package/setup.py index 2c9027be443..34a0e11a3ca 100755 --- a/package/setup.py +++ b/package/setup.py @@ -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/" - 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) - 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='mdanalysis@numfocus.org', - maintainer='MDAnalysis Core Developers', - maintainer_email='mdanalysis@numfocus.org', - 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': @@ -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!