Compile JDFTx (CPU and GPU version)
The official website for JDFTx is: https://jdftx.org/
Packages that you need:
* cmake: https://cmake.org/
* GSL (GNU Scientific Library): https://www.gnu.org/software/gsl/
* OpenMPI: https://www.open-mpi.org/software/ompi/v4.1/
* FFTW3: https://www.fftw.org/
* Intel MKL: (from your cluster)
So we need to