Installation of CyGutz

Prerequisites

CyGutz consists of programs, executables, and scripts, written in Fortran90, c (c++) and Python2.7. Before you start the installation, you must make sure that the following packages are installed in your system.

• Linux
• Fortran, C, CXX compiler and blas/lapack library. The following have been tested.
  • ifort, icc, icpc, and mkl (recommended)
  • gcc, g++, gfortran >= 4.8 and openblas.
• MPI
  • Intel MPI, (mpiifort, mpiicc, mpiicpc, mpirun, etc. Check https://software.intel.com/en-us/qualify-for-free-software)
  • open MPI (mpif90, mpicc, mpicxx, mpirun, etc. Check https://www.open-mpi.org/)
• HDF5 library (sequential version, compiled using the same Fortran90 compiler with flags enable-fortran and enable-fortran2003. To configure, using line like ./configure –prefix=prefix CC=icc FC=ifort CXX=icpc –enable-fortran –enable-fortran2003. Check for details at https://www.hdfgroup.org/HDF5/release/obtain5.html)
• python = 2.7
• future >= 0.16.0
• numpy >= 1.5.0
• scipy >= 0.9.0
• h5py >= 2.5.0
• matplotlib >= 1.4.3
• ase >= 3.3.1 (https://wiki.fysik.dtu.dk/ase/install.html)
• pyspglib >= 1.7.2 (https://atztogo.github.io/spglib/python-spglib.html#python-spglib)
• pymatgen >= 3.3.5 (http://pymatgen.org/#guided-install)

A very convenient way to install python and the related packages is Anaconda (https://www.continuum.io/downloads).

Build and install

The compilation ans installation consist of three simple steps:

• Download CyGutz here at https://github.com/yaoyongxin/CyGutz, unzip it and cd to that directory (CyGutz-master). You may simply type:

  $ wget https://codeload.github.com/yaoyongxin/CyGutz/zip/master
  $ unzip master
  $ cd CyGutz-master
  

• Choose a Makefile.in file in directory template_makefile.in. Check and make sure the path to compilers, their options, and libraries are correctly. For example, you may type:

  $ cp template_makefile.in/Makefile.in.intelmpi_ifort_hal2011 Makefile.in
  $ vi ./Makefile.in
  

• Run the following command at the top directory to install it:

  $ # Optional, clean any previous installation.
  $ make clean && make clean_bin
  $ ./install.sh
  $ # Get the environment variable ${WIEN_GUTZ_ROOT2}
  $ # for the first-time installation.
  $ source ~/.bashrc
  

Explanations on the scripts and Makefile.in

• By default, ${WIEN_GUTZ_ROOT2}=${HOME}/WIEN_GUTZ/bin2 will be set in your .bashrc file.
• Key executables, such as CyGutz, exe_spci, and python scripts are located at ${WIEN_GUTZ_ROOT2}.
• In Makefile.in file:
  • Use sequential version of mkl, so set MKL_LIB = -mkl=sequential in Makefile.in.
  • The base path of the hdf5 library has to be set correctly. For instance, HDF5_BASE = /home/ykent/OPT/lib/hdf5-1.8.15-intel/