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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Cannot enable Fortran binding generation #140

Closed slacalle closed 5 years ago

slacalle commented 5 years ago

Require Fortran bindings (libint_f) for cp2k build.

From the information here: https://github.com/evaleev/libint/wiki

I cannot do a cmake build and use "-DENABLE_FORTRAN" as there are is no CMakeLists.txt file.

The "--enable-fortran" is also not recognized in the 2.5.0 release.

Can someone please advice on how to enable Fortran bindings generation?

pseewald commented 5 years ago

There are two steps in building libint: 1) generating the source code using the libint compiler 2) compiling libint library

Maybe you downloaded the libint compiler but you try to compile libint library.

For use with CP2K, you should not try to use the libint compiler, but use one of the custom libraries generated for CP2K. You can find them here.

evaleev commented 5 years ago

@slacalle are you trying to do this in the compiler build tree? ... the compiler cannot be built using cmake, and using it to generate a library directly is verboten to non-experts. If you need to generate a custom library, export it using make export, then build that using the CMake according to https://github.com/evaleev/libint/wiki#configuring-and-building-libint-library-of-version-260-and-higher

evaleev commented 5 years ago

did this get resolved?

slacalle commented 5 years ago

Hi @evaleev , Yes, It did. I had to do the make export in order to build with cmake.

Thanks for the assist!

zerothi commented 4 years ago

Perhaps this could be clarified in the wiki a bit more? I.e. I also did the mistake here ;)