get_started.rst

Getting started

This page should contain a short guide on what the plugin does and a short example on how to use the plugin.

Installation

Use the following commands to install the plugin:

git clone https://github.com/aiidateam/aiida-mlip .
cd aiida-mlip
pip install -e .  # also installs aiida, if missing (but not postgres)
#pip install -e .[pre-commit,testing] # install extras for more features
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calculation plugins

Then use verdi code setup with the janus input plugin to set up an AiiDA code for aiida-mlip.

Usage

A quick demo of how to submit a calculation:

verdi daemon start         # make sure the daemon is running
cd examples
verdi run test_submit.py        # submit test calculation
verdi calculation list -a  # check status of calculation

If you have already set up your own aiida_mlip code using verdi code setup, you may want to try the following command:

mlip-submit  # uses aiida_mlip.cli

Available calculations

.. aiida-calcjob:: Singlepoint
    :module: aiida_mlip.calculations.singlepoint