Command Line Interface
There’s a few command line tools shipped with pyiron to help administrating and keeping up with your pyiron project as well as some that are used internally. All of them are installed by default in the pyiron script that has a few sub commands.
- pyiron install
Installs the pyiron resources for the first time, if you don’t get them via conda.
- pyiron ls
list the jobs inside a project and filter them with a few primitives
Print the run time of all finished jobs
pyiron ls -c job totalcputime -s finished
Print all jobs with iron
pyiron ls -e Fe
Print all jobs that successfully finished yesterday and a bit
pyiron ls -s finished -i 1d5h
Print all jobs that were aborted less than 5 hours ago and match “spx.*restart”
pyiron ls -n “spx.*restart” -i 5h -s aborted
- pyiron rm
Delete jobs and whole projects from the database and the file system. If you simply rm jobs and projects they are still in the database and can lead to confusion on pyiron’s part.
- pyiron wrapper
Runs jobs from the database. pyiron uses this internally to start jobs on the remote cluster nodes, but you can also use it when you set the run mode to “manual” or to manually re-run jobs.
Adding a new sub command is done by adding a new module to
This module needs to define a
register and a
main function. The
former is called with an
argparse.ArgumentParser instance as sole argument
and should define the command line interface in the usual way. The latter will be called
with the parsed arguments and should just execute whatever it is that utility
should be doing. Additionally if you need to control the
epilog keyword arguments when creating the
instance you can set the
epilog toplevel variables (see
the ls sub command for an example). Finally you must add the module to the