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.. highlight:: bash
.. index:: command line tools
.. _cli:
=================
Command line tool
=================
ASE has a command line tool called :program:`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 :ref:`graphical user interface <ase-gui>`
convert Convert between file formats (see :mod:`ase.io`)
reciprocal Show the reciprocal space
find Find files with atoms in
db Manipulate and query :ref:`ASE database <ase-db>`
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:
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``.
:ref:`stylecheck`::
$ python -m ase.utils.stylecheck source.py
:ref:`iso surface`::
$ python -m ase.visulaize.mlab [options] filename
Convert old db-files to new::
$ python -m ase.db.convert db-file
:ref:`convert`::
$ python -m ase.io.pickletrajectory a1.traj [a2.traj ...]
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