Ubuntu 18.04+

Install these Ubuntu packages:

$ sudo apt install python3-dev libopenblas-dev libxc-dev libscalapack-mpi-dev libfftw3-dev

Use this siteconfig.py file:

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

Put the file in your ~/.gpaw/ folder. See also Customizing installation.

Then install GPAW (and dependencies: ASE, Numpy, SciPy):

  • Latest stable version from PyPI:

    $ pip install gpaw
  • Development version:

    Clone the source code and install it:

    $ git clone https://gitlab.com/gpaw/gpaw.git
    $ pip install gpaw/