AiiDA pseudo plugin

AiiDA pseudo plugin#

The aiida-pseudo package is an AiiDA plugin that simplifies working with pseudopotentials when running calculations or workflows using AiiDA.

Installation#

You can install aiida-pseudo in your Python environment using pip:

$ pip install aiida-pseudo

Getting Started#

The easiest way of getting started using aiida-pseudo is to use the command line interface that ships with it. For example, to install a configuration of the SSSP, just run:

$ aiida-pseudo install sssp

The version, functional, and protocol can be controlled with various options; use aiida-pseudo install sssp --help to see their description. If you are experiencing problems with this automated install method, see the Troubleshooting section for help. Installed pseudopotential families can be listed using:

$ aiida-pseudo list

Any pseudopotential family installed can be loaded like any other Group using the load_group utility from aiida-core. Once loaded, it is easy to get the pseudopotentials for a given element or set of elements. Open a verdi shell and run:

family = load_group('SSSP/1.1/PBE/efficiency')
pseudo = family.get_pseudo(element='Ga')  # Returns a single pseudo
pseudos = family.get_pseudos(elements=('Ga', 'As'))  # Returns a dictionary of pseudos where the keys are the elements

If you have a StructureData node, the get_pseudos method also accepts that as an argument to automatically retrieve all the pseudopotentials required for that structure:

structure = load_node(<IDENTIFIER>)  # Load the structure from database or create one
pseudos = family.get_pseudos(structure=structure)

If you use the aiida-quantumespresso plugin, the pseudos dictionary returned by get_pseudos can be directly used as an input for a PwCalculation.

Contents#

Acknowledgements#

If you use this plugin and/or AiiDA for your research, please cite the following work:

We acknowledge support from:

The NCCR MARVEL funded by the Swiss National Science Foundation.

marvel

The EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598).

max

The swissuniversities P-5 project “Materials Cloud”.

swissuniversities