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 ...]