juwels @ FZ-Jülich¶
This installation tutorial was written for GPAW version 21.6.1b1.
Building in a virtual environment¶
GPAW (and ASE and others) can be installed in a self contained virtual
environment. In order to install the latest version download
and run it like this:
bash gpaw-venv.sh <PATH_TO_INSTALL>
after the installation is complete you can load the virtual environment via:
The easiest way to submit a job is to write a shell script containing the following:
#!/bin/bash #<SBATCH keys> (Don't forget the account key!) # if GPAW has been compiled in venv: source <PATH_TO_VENV>/bin/activate srun gpaw -P <Number of $CORES*$NODES> python <YOUR RUNSCRIPT> [OPTIONS]
The script can then be submitted via
<YOUR RUNSCRIPT> can also be replaced with
$1, which enables you to give the scriptname from the command-line and makes the submission script more general.