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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Python bindings not compiling anymore #63

Closed chjacob-tubs closed 6 years ago

chjacob-tubs commented 6 years ago

The latest CMAKE changes break my Python setup (as already written by @robertodr in #59).

I am working on fixing the problems (should be done soon). Opening this issue in case there is anything to discuss.

bast commented 6 years ago

OK I am assigning to you just to mark that somebody is working on it.

bast commented 6 years ago

But feel free to un-assign to mark that you want to hand over.

robertodr commented 6 years ago

Yeah, I had imagined that would happen. Sorry! As I said, I could not manage to get the SWIG bindings to work even with the old CMake set up, so I couldn't really test the new one (apart from seeing it could compile that stuff)

chjacob-tubs commented 6 years ago

@robertodr As far as I understand, you have hidden some of the API in xcfun.h. The following hidden functions are needed by the Python bindings (at least in the current version, I would have to look closer to check if some of them could be removed / replaced): xc_is_gga, xc_is_metagga, xc_eval_vec, xc_input_length Is it OK if I make these visible again or is there some deeper logic behind this change that I dont see?

robertodr commented 6 years ago

At this point there is no deeper logic yet, so go ahead and expose them by prepending the XCFun_API macro. I was not able to get the Python bindings to work even before the visibility change though. (Again, I apologize for breaking a lot of your stuff)