GPAW v20 installation on a workstation or desktop

Image credit: GPAW website

I tried following configuration for the installation of GPAW on a standalone machine with python installed from miniconda2.

Install openmpi with intel compilers to get mpicc etc

install libxc in static mode with -fPIC flag

./configure FC=ifort CC=icc --disable-shared --enable-static --prefix=/usr/local CFLAGS=-fPIC

After that, we need mkl blas lapack, blacs and scalapack libraries, Following is the file for appropriate options.

extra_compile_args += ['-fPIC']

libraries = [ 'xc', 'mkl_blas95_lp64', 
              'pthread', 'm', 'dl']

library_dirs += ['/usr/local/lib', 
include_dirs += ['/usr/local/include', 

mpi_libraries = ['mpi']
mpi_library_dirs += ['/usr/local/lib']
mpi_include_dirs += ['/usr/local/include']

compiler = 'mpicc'
mpicompiler = 'mpicc'  
mpilinker = 'mpicc'

scalapack = True

if scalapack:
    define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
    define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]

# - static linking:
if 0:
    include_dirs += ['/usr/local/include']
    extra_link_args += ['/usr/local/lib/libxc.a']
    if 'xc' in libraries:

# Build MPI-interface into
if 0:
    compiler = 'mpicc'
    define_macros += [('PARALLEL', '1')]
    mpicompiler = 'mpicc'
Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I have around 10 years of research experience, with 6 years in scientific code development. I have authored 16 research articles, 1 book, and peer-reviewed 25 manuscripts.