GPAWΒΆ

There is GPAW version installed in GPAW/1.0.0-goolf-triton-2016a-Python-2.7.11. It has been compiled with GCC, OpenBLAS and OpenMPI and it uses Python/2.7.11-goolf-triton-2016a as its base Python. You can load it with:

$ module load GPAW/1.0.0-goolf-triton-2016a-Python-2.7.11

You can create a virtual environment against the Python environment with:

$ export VENV=/path/to/env
$ virtualenv --system-site-packages $VENV
$ cd $VENV
$ source bin/activate
# test installation
$ python -c 'import gpaw; print gpaw'

GPAW site: https://wiki.fysik.dtu.dk/gpaw/