Running series of calculations with python

It is possible to automate MOLGW with a python module named molgw.py.

First make sure that the module is in the PYTHONPATH:

export PYTHONPATH=${PYTHONPATH}:/path/to/molgw/utils

Then checkout the two jupyter notebooks:

jupyter notebook /path/to/molgw/docs/running_molgw_with_jupyter.ipynb

and

jupyter notebook /path/to/molgw/docs/gw100_benchmark.ipynb