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libAtoms / matscipy

Materials science with Python at the atomic-scale
http://libatoms.github.io/matscipy/
GNU Lesser General Public License v2.1
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Switch to pybind11 #96

Open pastewka opened 2 years ago

pastewka commented 2 years ago

Should we switch the C code to C++ and pybind11? My guess is this would lead to a C++ code that is half the size of what we have currently, but we would have a dependency on pybind11 (which is actually just a bunch of C++ headers).

jameskermode commented 2 years ago

I don't have any objection to this. We already have some C++ code so there are no further portability concerns beyond the pybind11 dependency.

pastewka commented 2 years ago

Okay, I'll see if can make room to do this. It would greatly simplify many aspects of the interface (and make it more robust also with respect to type confusion issues, i.e. #95)

pastewka commented 2 years ago

We should probably switch the build system first, see #116

pastewka commented 1 year ago

Will take care of this