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
atom	Solve radial equation for an atom
diag	Set up H and S and find all or some eigenvectors/values
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 (and show IBZ k-points)
install-data	Install additional PAW datasets, pseudopotential or basis sets

Example:

$ gpaw info

Help

You can do:

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

to get help (or -h for short).

There are also CLI tools for:

description	module
analyzing Point group symmetry representations	`gpaw.point_groups`
Isotropic and anisotropic hyperfine coupling parameters	`gpaw.hyperfine`
Calculation of dipole matrix elements	`gpaw.utilities.dipole`
PAW-dataset convergence	`gpaw.utilities.ekin`
Electron-phonon coupling	`gpaw.elph.gpts`

Try:

$ python3 -m <module> --help

You can enable bash completion like this:

$ gpaw completion

This will append a line like this:

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

to your ~/.bashrc.