Getting started

Installation

We suggest creating a new virtual environment and activating it before running the commands below.

The latest stable release of aiida-mlip, including its dependencies, can be installed from PyPI by running:

python3 -m pip install aiida-mlip

To get all the latest changes, aiida-mlip can also be installed from GitHub:

python3 -m pip install git+https://github.com/stfc/aiida-mlip.git

By default, no machine learnt interatomic potentials (MLIPs) will be installed with aiida-mlip. However, aiida-mlip currently provides an extra, allowing MACE to be installed:

python3 -m pip install aiida-mlip[mace]

For additional MLIPs, it is recommended that the extra dependencies provided by janus-core are used. For example, to install CHGNet and SevenNet, run:

python3 -m pip install janus-core[chgnet,sevennet]

Please refer to the janus-core documentation for further details.

Once aiida-mlip and the desired MLIP calculators are installed, run:

verdi presto  # 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. The aiida docs go over how to create a code.

Note

Configuring a message broker like RabbitMQ is optional, but highly recommended to avoid errors and enable full functionality of AiiDA. If you have not set up RabbitMQ, you will still be able to run processes (as shown in the tutorial notebooks) but not be able to submit them. If a broker is detected, the verdi presto command can automatically configure a presto profile, including the computer, database, and broker. You’ll also need to set up a code for janus-core so it can be recognised by AiiDA. Note that PostgreSQL is not configured by default. Refer to the AiiDA complete installation guide for full setup details.

Usage

A quick demo of how to submit a calculation (these require a broker to be setup for daemon to start):

verdi daemon start         # make sure the daemon is running
cd examples/calculations
verdi run submit_train.py        # submit 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

These are the available calculations

  • Descriptors

  • GeomOpt

  • MD

  • Singlepoint

  • Train

For more details on the calculations, please refer to the calculations section.