Python bindings

[robashaw]

It would be useful to have libecpint available as an easily accessible python package. This would involve writing bindings to the main API.

[felipeZ]

As part of the JOSS review, I would like to say that adding Python support is in my opinion one of the most important features to boost the impact of libecpint in the computational chemistry community.

Some thoughts about integrating libecpint with Python

• I advice you to use Pybind11, because it is to use and it is a headers only library that is straightforward to integrate with cmake.
• Maybe the PySCF community would be willing to add bindings to libecpint. Perhaps you would like to contact them.

[robashaw]

I am currently working on this using Pybind11 - thanks for the suggestion. Currently it appears to be working best (in terms of generating distributable packages) to have the python bindings as a separate repo pulling from this one. I will link the results here and in the documentation when it's ready.

[felipeZ]

That is great!