Installation

The P⁴ code is a collection of C++ codes and shell scripts that need to be built into the ATAT toolkit.

Please refer to ATAT website to download and install the ATAT toolkit before installing P⁴.

After downloading the package, type:

where x.xx is the current version number. These commands create a directory called p4 in the current directory. It contains the whole package. For future reference, I'll call the path to this directory p4 and the path to the ATAT package directory atat.

Requirements

You need the following utilities installed:

• g++ (GCC) 4.4.7 or later. Type g++ -version to verify this. This package can be downloaded from http://www.gnu.org/.
• An implementations of Message Passing Interface (MPI), like mpich ( https://www.mpich.org/), mvapich ( http://mvapich.cse.ohio-state.edu/) or openmpi https://www.open-mpi.org/.
• GNU make (any version). Type make -version to verify this. On some systems this command may be called gmake or gnumake. This package can be downloaded from http://www.gnu.org/ .
• The Vienna Ab initio Simulation Package to interface with a first-priciples code. Read more at https://www.vasp.at/
• The Alloy-Theoretic Automated Toolkit (ATAT) Package. Read more at ATAT website

Building the P⁴ code into ATAT

To install, copy the files in p4/src into your atat/src directory. The file makefile is replaced, so back up the atat/src/makefile.

Copy the files in p4/glue/ into your atat/glue directory. The file makefile is replaced, so back up the atat/glue/vasp/makefile.

Go to the src directory in atat

and open the file makefile with a text editor and look for the line BINDIR=$(HOME)/bin/. Change $(HOME)/bin/ to point wherever you want to put the executables. Then type

Similarly, go to the glue/vasp directory in atat

and open the file makefile with a text editor and look for the line BINDIR=$(HOME)/bin/. Change $(HOME)/bin/ to point wherever you want to put the executables. Then type