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
completion Add tab-completion for Bash

Note

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

Python -m tricks

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

Run pep8 and pyflakes 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 ...]

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 completions

This will append a line like this:

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

to your ~/.bashrc.