[gpaw-users] Issues installing GPAW with siteconfig.py

[Stephen A. Giles]

Hello,

I have been attempting to install and compile GPAW the past few days, and have been having issues getting the GPAW installation to recognize ScaLAPACK, OpenBLAS, FFTW, and any other libraries whose locations are to be specified in the siteconfig.py file.

Initially, I was following the webpage instructions and doing a pip installation of GPAW. I had already compiled the external libraries (libXC, ScaLAPACK, etc.), created a .gpaw folder in my home directory, and specified $GPAW_CONFIG in my .bashrc for good measure.  However, I could never seem to get the siteconfig.py file to execute when performing the pip installation.

I have also attempted to download the GPAW source code and compile through "python setup.py build_ext". When I attempt to compile GPAW in this way, it at least successfully executes the siteconfig.py file. However, I wasn't able to fully compile because it seems there are some issues with the ScaLAPACK/BLACS libraries.

If someone has some advice or a step-by-step procedure on how to get GPAW to work with siteconfig.py during a pip installation (installation through pip seems at least to be easy in principle, without requiring a bunch of manual compilation specifications), that would be helpful. I have below my current siteconfig.py file where I had used siteconfig_example.py provided by GPAW for reference.

# flake8: noqa

compiler = 'gcc'
mpicompiler = 'mpicc'
mpilinker = 'mpicc'
# platform_id = ''

libraries = []
library_dirs = []

# FFTW3:
fftw = True
if fftw:
    libraries += ['fftw3']
    library_dirs += ['/home/sag/fftw-3.3.8']
# ScaLAPACK (version 2.0.1+ required):
scalapack = True
if scalapack:
    libraries += ['scalapack', 'openblas']
    library_dirs += ['/home/sag/local/lib', '/home/sag/local/lib']
# Use Elpa (requires ScaLAPACK and Elpa API 20171201):
#if 0:
    #elpa = True
    #elpadir = '/home/user/elpa'
    #libraries += ['elpa']
    #library_dirs += ['{}/lib'.format(elpadir)]
    #extra_link_args += ['-Wl,-rpath={}/lib'.format(elpadir)]
    #include_dirs += ['{}/include/elpa-xxxx.xx.xxx'.format(elpadir)]

# LibXC:
# In order to link libxc installed in a non-standard location
# (e.g.: configure --prefix=/home/user/libxc-2.0.1-1), use:

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

Many thanks!
Dr. Stephen Giles
Research Engineer, CFD Research Corporation

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