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WIP cleaning up packaging - how bad can this be?
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IAlibay committed Jan 14, 2024
1 parent 846131c commit d350f6f
Showing 1 changed file with 1 addition and 85 deletions.
86 changes: 1 addition & 85 deletions package/setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down Expand Up @@ -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='[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':
Expand All @@ -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!
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