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 ruff 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 ...]