Installing GPAW

setup.py, siteconfig_template.py -> (siteconfig.py)

We put something like this in ~/.gpaw/siteconfig.py:

scalapack = True
fftw = True
libraries = ['blas', 'xc', 'scalapack-openmpi', 'fftw3']

Which siteconfig.py is used?

  1. the file that $GPAW_CONFIG points to

  2. a siteconfig.py file next to siteconfig_template.py

  3. ~/.gpaw/siteconfig.py

Defaults:

noblas = False
nolibxc = False
fftw = False  # use numpy.fft
scalapack = False
libvdwxc = False
elpa = False
libraries = ['xc', 'blas']
library_dirs = []
include_dirs = []
extra_link_args = []
extra_compile_args = ['-Wall', '-Wno-unknown-pragmas', '-std=c99']
$ pip install gpaw
Downloading gpaw-21.1.0.tar.gz (1.5 MB)
...
Running setup.py install for gpaw ... done
Successfully installed gpaw-21.1.0
$ which gpaw
/tmp/venv/bin/gpaw
$ ls venv/lib/python3.8/site-packages/gpaw
ae.py                 grid_descriptor.py    poisson_extended.py
ah.py                 hamiltonian.py        poisson_extravacuum.py
...
$ ls venv/lib/python3.8/site-packages/_gpaw*.so
venv/lib/python3.8/site-packages/_gpaw.cpython-38-x86_64-linux-gnu.so