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


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/ gpaw

to your ~/.bashrc.