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!

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 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 ...]