This document shows how to build a venv for GPAW+ASE.

See also

Creating the venv

Download the gpaw-venv.sh script using this link: gpaw-venv.sh or these commands:

$ gpaw=https://gitlab.com/gpaw/gpaw
$ wget $gpaw/-/raw/master/doc/platforms/gbar/gpaw-venv.sh

and run it like this:

$ sh gpaw-venv.sh <venv-name>

After a few minutes, you will have a <venv-name> folder with a GPAW installation inside (plus some other stuff).


The GPAW installation will only work on the XeonE5_2650v4 and XeonE5_2660v3 architectures.

In the following, we will assume that your venv folder is ~/venv/.

Using the venv

The venv needs to be activated like this:

$ source ~/venv/bin/activate

and you can deactivate it when you no longer need to use it:

$ deactivate

Submitting jobs

Using bsub

See here.

Using MyQueue

First, configure MyQueue:

$ mq config --in-place -Q hpc lsf


Your ~/.myqueue/config.py file should look like this:

config = {
    'scheduler': 'lsf',
    'nodes': [
        ('XeonE5_2650v4', {'cores': 24, 'memory': '252GB'}),
        ('XeonE5_2660v3', {'cores': 20, 'memory': '126GB'})]}

Edit this file so that it only contains the XeonE5_2650v4 and XeonE5_2660v3 architectures.

Then you can submit jobs with:

$ mq submit script.py -R8:4h  # 8 cores, 5 hours
$ mq ls
$ mq --help