aiida-quantumespresso

This is the official AiiDA plugin for Quantum ESPRESSO.

Compatibility matrix

Plugin	AiiDA	Python	Quantum ESPRESSO
v3.4.0 < v4.0.0
v3.3.0 < v3.4.0
v3.1.0 < v3.3.0
v3.0.0 < v3.1.0
v2.0.0 < v3.0.0

Starting from aiida-quantumespresso==4.0, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years.

Installation

To install from PyPI, simply execute:

pip install aiida-quantumespresso

or when installing from source:

git clone https://github.com/aiidateam/aiida-quantumespresso
pip install aiida-quantumespresso

Command line interface tool

The plugin comes with a builtin CLI tool: aiida-quantumespresso. This tool is built using the click library and supports tab-completion. To enable it, add the following to your shell loading script, e.g. the .bashrc or virtual environment activate script:

eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=source aiida-quantumespresso)"

The tool comes with various sub commands, for example to quickly launch some calculations and workchains For example, to launch a test PwCalculation you can run the following command:

aiida-quantumespresso calculation launch pw -X pw-v6.1 -F SSSP/1.1/PBE/efficiency

Note that this requires the code pw-v6.1 and pseudopotential family SSSP/1.1/PBE/efficiency to be configured. See the pseudopotentials section on how to install them easily. Each command has a fully documented command line interface, which can be printed to screen with the help flag:

aiida-quantumespresso calculation launch ph --help

which should print something like the following:

Usage: aiida-quantumespresso calculation launch ph [OPTIONS]

  Run a PhCalculation.

Options:
  -X, --code CODE                 A single code identified by its ID, UUID or
                                  label.  [required]
  -C, --calculation CALCULATION   A single calculation identified by its ID or
                                  UUID.  [required]
  -k, --kpoints-mesh INTEGER...   The number of points in the kpoint mesh
                                  along each basis vector.  [default: 1, 1, 1]
  -m, --max-num-machines INTEGER  The maximum number of machines (nodes) to
                                  use for the calculations.  [default: 1]
  -w, --max-wallclock-seconds INTEGER
                                  the maximum wallclock time in seconds to set
                                  for the calculations.  [default: 1800]
  -i, --with-mpi                  Run the calculations with MPI enabled.
                                  [default: False]
  -d, --daemon                    Submit the process to the daemon instead of
                                  running it locally.  [default: False]
  -h, --help                      Show this message and exit.

Pseudopotentials

Pseudopotentials are installed and managed through the aiida-pseudo plugin. The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of aiida-pseudo. Simply run

aiida-pseudo install sssp

to install the default SSSP version. List the installed pseudopotential families with the command aiida-pseudo list. You can then use the name of any family in the command line using the -F flag.

License

The aiida-quantumespresso plugin package is released under the MIT license. See the LICENSE.txt file for more details.

Acknowlegements

We acknowledge support from:

• the NCCR MARVEL funded by the Swiss National Science Foundation;
• the EU Centre of Excellence "MaX – Materials Design at the Exascale" (Horizon 2020 EINFRA-5, Grant No. 676598);
• the swissuniversities P-5 project "Materials Cloud".