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uibcdf / BiFrEE

First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.
https://www.uibcdf.org/BiFrEE
MIT License
4 stars 2 forks source link

setuptools or numpy.distutils for the setup.py file? #2

Closed dprada closed 3 years ago

dprada commented 3 years ago

We should check the differences between using setuptools and numpy.distutils to configure the setup.py file. Which one should we use?

LMMV commented 3 years ago

The Python Packaging User Guide (https://packaging.python.org/guides/tool-recommendations/) recommends now:

Use setuptools to define projects and create Source Distributions.

And explains:

"Although you can use pure distutils for many projects, it does not support defining dependencies on other projects and is missing several convenience utilities for automatically populating package metadata correctly that are provided by setuptools. Being outside the standard library, setuptools also offers a more consistent feature set across different versions of Python, and (unlike distutils), setuptools will be updated to produce the upcoming “Metadata 2.0” standard formats on all supported versions.

Even for projects that do choose to use distutils, when pip installs such projects directly from source (rather than installing from a prebuilt wheel file), it will actually build your project using setuptools instead."

But many packages still use distutils and those that support setuptools often mix setuptools with distutils.

dprada commented 3 years ago

Hmm, we should then work with both. Let's keep it this way as long as the setup.py file is functional.

dprada commented 3 years ago

This issue is solved if the MOLSSI cookie-cutter is used. See uibcdf/OpenPharmacophore#4

dprada commented 3 years ago

Duplicate of uibcdf/OpenPharmacophore#4