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PyPI distribution #73

@awvwgk

Description

@awvwgk

Is your feature request related to a problem? Please describe.
Would be cool to pip install the Python API of dftd4. The package for PyPI would probably be named just dftd4 and only provide the Python API but not the Fortran and C API.

This would be helpful for platforms that are not available on conda-forge for various reasons (OSX with CFFI is still shaky).

Describe the solution you'd like
Dependency management of external libraries is awful with pip which is reason for using conda in the first place. To make the distribution reliable we have to:

  • build without meson (source distributions have to compile cleanly)
  • link dftd4 statically into the extension module
  • find a way to ensure the Fortran runtime and the LAPACK / BLAS libraries are around

Describe alternatives you've considered
conda is the goto package manager for this kind of software distributions, having no PyPI package is not really a downside IMO.

Additional context
Distribution should be automated via GH actions to allow at least Linux and OSX compiled versions, also every Python version requires its own upload (quite a lot).

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