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The official AiiDA plugin for Quantum ESPRESSO

Project description


PyPI version PyPI pyversions Build Status Docs status

This is the official AiiDA plugin for Quantum ESPRESSO.

Compatibility matrix

Plugin AiiDA Python
v3.1.0 < v4.0.0 PyPI pyversions
v3.0.0 < v3.1.0 PyPI pyversions
v2.0.0 < v3.0.0 PyPI pyversions


To install from PyPI, simply execute:

pip install aiida-quantumespresso

or when installing from source:

git clone
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 -p SSSP_v1.1_eff_PBE

Note that this requires the code pw-v6.1 and pseudo potential family SSSP_v1.1_eff_PBE to be configured. 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.

  -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.


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


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Files for aiida-quantumespresso, version 3.2.1
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Filename, size aiida_quantumespresso-3.2.1-py2.py3-none-any.whl (306.8 kB) File type Wheel Python version py2.py3 Upload date Hashes View
Filename, size aiida_quantumespresso-3.2.1.tar.gz (213.6 kB) File type Source Python version None Upload date Hashes View

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