paesanilab / MBX

MBX is an energy and force calculator for data-driven many-body simulations.
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Travis CI and CMake functional #14

Closed chemphys closed 7 years ago

chemphys commented 7 years ago

@dgasmith I polished the CMake and Travis CI stuff. I modified a couple things to make it work, and I rearranged the structure of the tests. The only thing I was not able to do is to put the libraries in the lib folder inside the home directory of clusters_ultimate, but I am sure is a trivial command to add to the CMake. I will start working on the adaptation of the ps.cpp file to use vectorization.

@zonca , @agoetz , it would be nice if you can also have a look.