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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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Get rid of data/setup_cfgs #251

Closed tovrstra closed 7 years ago

tovrstra commented 7 years ago

Fixes #234

tovrstra commented 7 years ago

This still does not try to detect which version of Libint or LibXC is installed. I don't think there is a simple way to do so reliable, other than the approach followed by autotools or cmake. That is: one tries to compile a small piece of C++ code with settings to be validated. This code contains something along the following lines:

#if XC_MAJOR_VERSION!=2
    #error "Wrong LibXC version in include path"
#endif

Ideally, it also contains some code that only compiles and runs with the right version of the library, such that also the linking itself gets validated. Such tests are very hard to implement with setuptools and given that we intend to switch to CMake in the near future, I would not bother to duplicate CMake tricks at this stage.