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

[Jens Jørgen Mortensen]

Den 07.06.2020 kl. 00.51 skrev Stephen A. Giles via gpaw-users:
> 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.

Can you try to do pip install with --verbose and show us the output?

Jens Jørgen

> 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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