Command line interface

GPAW has a command line tool called gpaw with the following sub-commands:

sub-command

description

help

Help for sub-command

run

Run calculation with GPAW

info

Show versions of GPAW and its dependencies

dos

Calculate (projected) density of states from gpw-file

gpw

Write summary of GPAW-restart file

completion

Add tab-completion for Bash

test

Run the GPAW test suite

atom

Solve radial equation for an atom

python

Run GPAW’s parallel Python interpreter

sbatch

Submit a GPAW Python script via sbatch

dataset

Calculate density of states from gpw-file

symmetry

Analyse symmetry

install-data

Install PAW datasets, pseudopotential or basis sets

Help

You can do:

$ gpaw --help
$ gpaw sub-command --help

to get help (or -h for short).

Bash completion

You can enable bash completion like this:

$ gpaw completions

This will append a line like this:

complete -o default -C /path/to/gpaw/gpaw/cli/complete.py gpaw

to your ~/.bashrc.