Installation

The Python package can be installed from the Python Package index PyPI:

$ pip install aiida-quantumespresso-ph

Once the installation is complete, set up a fresh AiiDA profile if you don’t have one yet:

$ verdi presto

Important

Make sure you have a compatible version of Python and Quantum ESPRESSO! You can find more details in the compatibility section.

Basic setup

Codes

To run an advanced workchain using the PHonon code of the Quantum ESPRESSO (QE) suite, it should first be set up in AiiDA. This can be done easily for multiple codes with the aiida-quantumespresso command line interface (CLI). The command below will set up an AiiDA Code for several QE binaries on the computer where AiiDA is running (localhost):

$ aiida-quantumespresso setup codes localhost pw.x ph.x

Important

The command will look for the executables in your PATH using the which UNIX command. This can fail, or you may wish to specify a different executable. In this case, have a look at the dropdown below.

Troubleshooting

You can find out the absolute path to e.g. the first pw.x executable in the PATH using:

which pw.x

If this returns nothing or a Quantum ESPRESSO version you don’t want to run, you have a few options:

1. Perhaps you have to set the PATH, activate a conda environment, or load a module? You can specify the --prepend-text as a command-line option, or run in interactive mode with -i:

   $ aiida-quantumespresso setup codes -i localhost pw.x ph.x
   

2. Pass the directory of the correct absolute path as the filepath executable:

   $ aiida-quantumespresso setup codes --directory /path/to/bin localhost pw.x ph.x
   

For more detailed information, please refer to the AiiDA documentation on setting up codes.

Pseudo potentials

The PHonon code require pseudo potentials. The simplest way of installing these is through the aiida-pseudo plugin package, which is installed as a dependency of aiida-quantumespresso, and therefore also of aiida-quantumespresso-ph. At a minimum, at least one pseudo potential family should be installed. We recommend using the Standard Solid-State Pseudopotentials (SSSP) v1.3 with the PBEsol functional:

$ aiida-pseudo install sssp -v 1.3 -x PBEsol

This is also the default used by our protocols. For more detailed information on installing other pseudo potential families, please refer to the documentation of aiida-pseudo.

Compatibility with other codes

Below you can find which versions of AiiDA (i.e. aiida-core), Python and Quantum ESPRESSO the releases of aiida-quantumespresso-ph are compatible with. The table assumes the user always install the latest patch release of the specified minor version, which is recommended.

Plugin	AiiDA	Python	Quantum ESPRESSO
v0.1 < v1.0