index | modules | gitlab | page source

# Command line tool

ASE has a command line tool called ase with the following sub-commands:

sub-command | description
--- | ---
help | Help for sub-command
info | Print information about files or system
test | Test ASE
gui | ASE’s graphical user interface
convert | Convert between file formats (see `ase.io`)
reciprocal | Show the reciprocal space
find | Find files with atoms in
db | Manipulate and query ASE database
run | Run calculation with one of ASE’s calculators
build | Build an atom, molecule or bulk structure
eos | Calculate equation of state
ulm | Show content of ulm-file
nomad-upload | Upload files to NOMAD
band-structure | Plot band-structure
nebplot | Analyze NEB trajectories
dimensionality | Analyze dimensionality of a structure
completion | Add tab-completion for Bash

Note

The ase CLI interface is not quite stable. Use with care in scripts!

## Help

For all command-line tools, you can do:

    $ ase --help
    $ ase sub-command --help
    $ python -m module --help

to get help (or `-h` for short).

## Bash completion

You can enable bash completion like this:

    $ ase completion >> ~/.bashrc

This will append a line like this:

    complete -o default -C "/path/to/python3 /path/to/ase/ase/cli/complete.py" ase

to your `~/.bashrc`.

## Python -m tricks

Some ASE modules can be invoked directly form the command line using `python3 -m`.

Run flake8 on your code:

    $ python -m ase.utils.stylecheck source.py

Plotting iso-surfaces with Mayavi:

    $ python -m ase.visulaize.mlab [options] filename

Convert old db-files to new:

    $ python -m ase.db.convert db-file

Converting old PickleTrajectory files to new Trajectory files:

    $ python -m ase.io.pickletrajectory a1.traj [a2.traj ...]