INSTALL.txt

# Welcome to the OCEAN installation guide.

## Pre-requisites
There are several required and several recommended external software/libraries. 
0. Fortran compiler and MPI -- OCEAN is written in fortran and uses MPI for 
  parallelism. Any reasonably recent version of either should work.
1. DFT code -- Currently both ABINIT (abinit.org) and QuantumESPRESSO 
  (quantum-espresso.org) are supported. Visit their respective websites for 
  downloads and instructions
2. BLAS -- OCEAN uses a number of vector and matrix subroutines provided by 
  a BLAS library. Options include the standard netlib.org distribution, open-source 
  options like ATLAS, or vendor distributions from companies like INTEL, AMD, or CRAY. 
3. FFTW -- while not required, FFTW is nice to have and easy to install (fftw.org)
4. ONCVPSP -- To use psuedopotentials from PseudoDojo you must install a modified 
  version of oncvpsp.x. The modified version can be found at github.com/jtv3/oncvpsp
  (download the latest release). The original version of this code can be found at 
  http://www.mat-simresearch.com and all credit for the functionality of the code 
  belongs to D. R. Hamann Phys. Rev. B 88, 085117 (2013) 

## Building
You will need to set up Makefile.arch to match your system. Please see the 
annotated Makefile.arch.example for help. 

Run 'make' in the toplevel OCEAN directory. If there are no errors you can 
then run 'make install'

Optionally, if you have installed oncvpsp.x (see pre-requisites above), you 
can add the Pseudo-Dojo pseudopotential database by going into the PSP 
directory and running 'make database' followed by 'make install'

## First run
In the EXAMPLES directory are several quick examples and a sample output 
to check that your install has completed correctly. 


1. Go to the LiF example, 'cd EXAMPLE/LiF'. 
2. Edit the LiF.in file to match your system by changing the flag para_prefix 
  to use the correct mpi launcher (mpirun, srun, mpiexec) and specify the 
  correct number of processors available on your computer
3. Run by invoking ocean.pl: '/path/to/ocean/install/ocean.pl LiF.in'