Install the following packages, depending on your system type, using your package manager (as discussed in Prerequisites):
OS | Debian-based | Redhat-based | Mac OS Xa | Windows/Cygwinb |
---|---|---|---|---|
Build tools | g++ cmake | gcc-c++ cmake | cmake | gcc-g++ make cmake wget |
GNU Scientific Library | libgsl0-dev | gsl-devel | gsl | libgsl-devel |
Message Passing Interface | libopenmpi-dev openmpi-bin | openmpi-develc | openmpid | libopenmpi-devel |
Fast Fourier Transforms | libfftw3-dev | fftw-devel | fftw-3 | libfftw3-devel |
Linear Algebra | libatlas-base-dev liblapack-dev | atlas-devel | atlase | liblapack-devel |
Postprocessing | octave | |||
Plotting | gnuplot | |||
Visualization | VESTAf | |||
Code versioning (optional) | git | |||
Offline docs (optional) | doxygeng |
a Listing MacPorts package names, substitute appropriately if using Homebrew or Fink.
b Select packages in the Cygwin graphical installer. An easier and higher-performing option for Windows, however, is to use the Windows Subsystem for Linux, as discussed in Prerequisites. For that option, see the dependencies in the column for the chosen Linux distribution (eg. Ubuntu i.e. Debian-based) that runs atop Windows.
c In order to activate the MPI, you may need to issue a command such as "module load openmpi-SUFFIX" or "module load mpi/openmpi-SUFFIX", where you can find the available SUFFIX using the command "module avail openmpi" or "module avail mpi" (depending on the distribution version). You will need to invoke this command for each new shell where you plan to compile or run JDFTx, so it may be appropriate to add this to your shell startup script like .bashrc.
d Note that you may need to activate openmpi using "sudo port select mpi openmpi-VERSION"; where you can figure out the installed VERSION string using "port select --list mpi".
e ATLAS is installed from source on MacPorts, and this can be very slow. You may replace "atlas" with "lapack" if strapped for time during installation, but the ATLAS version is significantly faster at run time.
f VESTA is not available in package managers, but can be installed directly on all above platforms from its website
g With doxygen installed, you can generate offline documentation (this website) in the build/doc/html directory by running "make doc" in the build directory