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/